LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (5.18028 2.99084 141.636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90704 5.98167 7.32602 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 1 1 22 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) = 4.442 | 4.442 | 4.442 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.9346058 -2.9346058 192.87878 -15.222717 -15.222717 609.08178 -2.9346058 0 100 -2.9798954 -2.9798954 4.1010509 3.1417981 11.664083 -2.5027289 -2.9798954 0 200 -2.9801819 -2.9801819 1.2174332 3.8343486 -1.5170483 1.3349992 -2.9801819 0 300 -2.9802435 -2.9802435 -0.52966778 -1.3844917 1.3771377 -1.5816494 -2.9802435 0 400 -2.98027 -2.98027 0.14851051 0.15666259 0.14936772 0.13950122 -2.98027 0 500 -2.9802728 -2.9802728 -0.24503462 -0.096160417 -0.51288412 -0.12605933 -2.9802728 0 600 -2.9802734 -2.9802734 -0.051247343 -0.069378379 -0.042485961 -0.041877689 -2.9802734 0 700 -2.9864612 -2.9864612 -7.2134445 -3.815264 -22.733395 4.9083257 -2.9864612 0 800 -2.9891181 -2.9891181 0.19677728 -1.8054153 -1.1899832 3.5857304 -2.9891181 0 900 -2.9902833 -2.9902833 4.2531316 2.2610572 10.743314 -0.24497661 -2.9902833 0 1000 -2.9906426 -2.9906426 -1.125532 -1.1401127 -1.317762 -0.91872115 -2.9906426 0 1100 -2.9908074 -2.9908074 1.4341017 1.4380637 1.1114881 1.7527532 -2.9908074 0 1200 -2.9909594 -2.9909594 -0.45739377 -1.9389346 -3.2586409 3.8253942 -2.9909594 0 1300 -2.9910789 -2.9910789 -2.2232989 -1.0868078 -1.6637611 -3.9193278 -2.9910789 0 1400 -2.9911132 -2.9911132 0.10108965 -0.63798651 0.10794806 0.8333074 -2.9911132 0 1500 -2.9911205 -2.9911205 -0.025803087 -0.0086836665 -0.015094713 -0.053630882 -2.9911205 0 1600 -2.991121 -2.991121 -0.0076191693 -0.019581497 -0.016968727 0.013692716 -2.991121 0 1700 -2.991121 -2.991121 0.0032017947 0.00023934114 0.0021616063 0.0072044367 -2.991121 0 1800 -2.991121 -2.991121 0.0005204172 0.00021210846 0.00036250507 0.00098663808 -2.991121 0 1900 -2.991121 -2.991121 -0.001216997 -0.0045748913 -0.0029362298 0.00386013 -2.991121 0 2000 -2.991121 -2.991121 -0.00032994946 -0.00036699035 -0.00034813787 -0.00027472015 -2.991121 0 2100 -2.991121 -2.991121 2.2783676e-06 4.8370543e-05 2.2178193e-05 -6.3713632e-05 -2.991121 0 2200 -2.991121 -2.991121 8.0584256e-05 0.00010600775 8.2212011e-05 5.353301e-05 -2.991121 0 2300 -2.991121 -2.991121 3.7480066e-05 5.9654164e-05 3.5128048e-05 1.7657986e-05 -2.991121 0 2400 -2.991121 -2.991121 9.6605161e-06 1.0421633e-05 1.3826161e-05 4.7337543e-06 -2.991121 0 2461 -2.991121 -2.991121 -2.0746421e-09 -7.1040841e-08 6.883307e-08 -4.0161559e-09 -2.991121 0 Loop time of 29.5328 on 1 procs for 2461 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93460577276 -2.99112100401 -2.99112100401 Force two-norm initial, final = 0.901842 7.46718e-09 Force max component initial, final = 0.83423 1.58819e-09 Final line search alpha, max atom move = 0.5 7.94097e-10 Iterations, force evaluations = 2461 4895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.806 | 27.806 | 27.806 | 0.0 | 94.15 Neigh | 0.3951 | 0.3951 | 0.3951 | 0.0 | 1.34 Comm | 0.4895 | 0.4895 | 0.4895 | 0.0 | 1.66 Output | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8409 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 198 Dangerous builds = 111 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -2.9342734 -2.9342734 191.9135 40.071634 -68.857733 604.5266 -2.9342734 0 2500 -2.9781648 -2.9781648 -4.8221627 -7.358261 -4.2853189 -2.8229082 -2.9781648 0 2600 -2.9791315 -2.9791315 2.6434312 4.1583206 3.1248075 0.64716553 -2.9791315 0 2700 -2.9800312 -2.9800312 19.882437 35.13521 12.02794 12.484162 -2.9800312 0 2800 -2.9828597 -2.9828597 9.4130447 3.2729311 15.367165 9.5990377 -2.9828597 0 2900 -2.9900131 -2.9900131 3.9871616 6.6966474 14.498279 -9.2334419 -2.9900131 0 3000 -2.9909253 -2.9909253 -0.87874709 -0.49059533 -1.8187707 -0.32687526 -2.9909253 0 3100 -2.9912526 -2.9912526 -7.0867141 1.359734 -12.845484 -9.7743929 -2.9912526 0 3200 -2.9915902 -2.9915902 -3.1679823 -9.4002336 4.0644915 -4.1682047 -2.9915902 0 3300 -2.9916924 -2.9916924 0.47009193 0.9947778 0.51192969 -0.096431693 -2.9916924 0 3400 -2.9917158 -2.9917158 1.2005615 1.7276424 0.58957984 1.2844623 -2.9917158 0 3500 -2.9917687 -2.9917687 0.31385381 -0.1148351 0.14599091 0.91040561 -2.9917687 0 3600 -2.9917846 -2.9917846 -0.28296218 -0.4398894 -0.4751023 0.066105169 -2.9917846 0 3700 -2.9917881 -2.9917881 0.17213054 0.3268792 0.58964965 -0.40013722 -2.9917881 0 3800 -2.9917929 -2.9917929 0.45851001 0.23818979 0.37217333 0.7651669 -2.9917929 0 3900 -2.9917967 -2.9917967 -0.074632268 -0.15159238 -0.2572291 0.18492468 -2.9917967 0 4000 -2.9917981 -2.9917981 -0.16657287 -0.34807386 -0.14210697 -0.0095377822 -2.9917981 0 4100 -2.9917989 -2.9917989 -0.054993949 0.079143956 -0.04506909 -0.19905671 -2.9917989 0 4200 -2.9917993 -2.9917993 -0.034879882 0.042611684 0.011117563 -0.15836889 -2.9917993 0 4300 -2.9917998 -2.9917998 -0.10804717 -0.022095247 -0.24776552 -0.054280728 -2.9917998 0 4400 -2.9917999 -2.9917999 -0.0041137576 0.079276083 -0.10787901 0.016261654 -2.9917999 0 4500 -2.9917999 -2.9917999 0.023415601 0.053524373 -0.012012405 0.028734834 -2.9917999 0 4600 -2.9917999 -2.9917999 0.001865219 0.012131106 -0.0030586329 -0.0034768155 -2.9917999 0 4700 -2.9917999 -2.9917999 -0.009378829 -0.0028654817 -0.0011705955 -0.02410041 -2.9917999 0 4800 -2.9917999 -2.9917999 0.0013813834 0.00068626121 -0.00038938807 0.003847277 -2.9917999 0 4900 -2.9917999 -2.9917999 -0.00093167685 -0.0011639645 -0.0020238131 0.00039274701 -2.9917999 0 4920 -2.9917999 -2.9917999 1.8811361e-05 4.5056523e-05 2.0017235e-05 -8.6396755e-06 -2.9917999 0 Loop time of 31.8341 on 1 procs for 2459 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93427340384 -2.99179991418 -2.99179991418 Force two-norm initial, final = 0.900498 2.28486e-07 Force max component initial, final = 0.828106 6.15745e-08 Final line search alpha, max atom move = 0.5 3.07872e-08 Iterations, force evaluations = 2459 4900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.045 | 30.045 | 30.045 | 0.0 | 94.38 Neigh | 0.32115 | 0.32115 | 0.32115 | 0.0 | 1.01 Comm | 0.48755 | 0.48755 | 0.48755 | 0.0 | 1.53 Output | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9792 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561 ave 7561 max 7561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 193 Dangerous builds = 104 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4920 -2.9917999 -2.9917999 1.881136e-05 4.5056523e-05 2.0017237e-05 -8.6396789e-06 -2.9917999 0 4930 -2.9917999 -2.9917999 2.6496884e-05 4.6478264e-05 2.7370268e-05 5.6421211e-06 -2.9917999 0 Loop time of 0.234983 on 1 procs for 10 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99179991418 -2.99179991418 -2.99179991418 Force two-norm initial, final = 2.01175e-07 1.29067e-07 Force max component initial, final = 6.17127e-08 6.366e-08 Final line search alpha, max atom move = 0.5 3.183e-08 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21624 | 0.21624 | 0.21624 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.13 Other | | 0.0176 | | | 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4930 -2.991468 -2.991468 1.1908083 -6.0355015 6.4592816 3.1486448 -2.991468 0 5000 -2.9914749 -2.9914749 0.1958729 0.26997045 0.21032514 0.10732311 -2.9914749 0 5100 -2.9914751 -2.9914751 0.11459667 0.14831811 0.073306733 0.12216518 -2.9914751 0 5200 -2.9914752 -2.9914752 0.012242332 -0.0016551631 0.013995364 0.024386797 -2.9914752 0 5300 -2.9914752 -2.9914752 0.0020121057 0.0022577411 0.0018818661 0.0018967099 -2.9914752 0 5400 -2.9914752 -2.9914752 -0.0032556282 -0.0052095689 -0.0065160291 0.0019587135 -2.9914752 0 5475 -2.9914752 -2.9914752 -0.00072350418 -0.00012099761 -0.00067576607 -0.0013737489 -2.9914752 0 Loop time of 7.36899 on 1 procs for 545 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 = -2.99146797186 -2.99147519365 -2.99147519365 Force two-norm initial, final = 0.0129138 2.12305e-06 Force max component initial, final = 0.00884711 1.88154e-06 Final line search alpha, max atom move = 1 1.88154e-06 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0984 | 7.0984 | 7.0984 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098561 | 0.098561 | 0.098561 | 0.0 | 1.34 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.03 Other | | 0.1699 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5475 -2.9906515 -2.9906515 3.19122 -5.0822001 6.6246931 8.0311669 -2.9906515 0 5500 -2.9906799 -2.9906799 0.1227143 0.37218559 -0.069100474 0.065057788 -2.9906799 0 5600 -2.9906835 -2.9906835 0.020367768 0.057402663 -0.046118767 0.049819407 -2.9906835 0 5700 -2.9906836 -2.9906836 -0.065686084 -0.045096448 -0.056802302 -0.095159503 -2.9906836 0 5800 -2.9906836 -2.9906836 0.0060158749 0.0023173674 -0.010409022 0.026139279 -2.9906836 0 5900 -2.9906836 -2.9906836 -0.00043992926 0.0026631802 0.0028144824 -0.0067974504 -2.9906836 0 6000 -2.9906836 -2.9906836 8.4519193e-05 -2.5861601e-05 -3.9153525e-05 0.00031857271 -2.9906836 0 6100 -2.9906836 -2.9906836 -7.480124e-06 -3.5922307e-06 -2.4330365e-06 -1.6415105e-05 -2.9906836 0 6181 -2.9906836 -2.9906836 -6.6796205e-11 -5.2228186e-09 4.3703221e-09 6.5210788e-10 -2.9906836 0 Loop time of 7.38104 on 1 procs for 706 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99065152573 -2.990683565 -2.990683565 Force two-norm initial, final = 0.0161716 4.95855e-11 Force max component initial, final = 0.0110008 8.90586e-12 Final line search alpha, max atom move = 0.5 4.45293e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0485 | 7.0485 | 7.0485 | 0.0 | 95.50 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.28 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 1.49 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0033548 | 0.0033548 | 0.0033548 | 0.0 | 0.05 Other | | 0.1981 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6181 -2.9896417 -2.9896417 4.0196796 -4.4493171 6.1063385 10.402017 -2.9896417 0 6200 -2.9896839 -2.9896839 1.229388 -0.13603387 2.1598183 1.6643796 -2.9896839 0 6300 -2.9896906 -2.9896906 0.21336292 0.51012811 0.33351884 -0.20355819 -2.9896906 0 6400 -2.9896914 -2.9896914 -0.044179825 -0.08749043 -0.070663041 0.025613996 -2.9896914 0 6500 -2.9896915 -2.9896915 -0.011695287 -0.034132523 0.010194525 -0.011147863 -2.9896915 0 6600 -2.9896915 -2.9896915 -0.0041488448 -0.0024972535 0.025110407 -0.035059688 -2.9896915 0 6700 -2.9896915 -2.9896915 -1.9919295e-05 -0.00036868269 -3.1775154e-05 0.00034069996 -2.9896915 0 6740 -2.9896915 -2.9896915 -0.0002002097 0.00020847741 -0.00023115116 -0.00057795536 -2.9896915 0 Loop time of 5.59178 on 1 procs for 559 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 = -2.98964173452 -2.98969148792 -2.98969148792 Force two-norm initial, final = 0.0180526 9.01445e-07 Force max component initial, final = 0.0142509 7.91762e-07 Final line search alpha, max atom move = 1 7.91762e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3809 | 5.3809 | 5.3809 | 0.0 | 96.23 Neigh | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 0.08 Comm | 0.064107 | 0.064107 | 0.064107 | 0.0 | 1.15 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.03 Other | | 0.1403 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740 -2.9886452 -2.9886452 3.9608222 -3.6094244 5.2011378 10.290753 -2.9886452 0 6800 -2.9886927 -2.9886927 -0.18629119 0.11956507 0.3873871 -1.0658258 -2.9886927 0 6900 -2.9886945 -2.9886945 -0.082473798 -0.21060286 -0.059383436 0.022564897 -2.9886945 0 7000 -2.9886947 -2.9886947 0.0094115699 0.04746273 -0.040019561 0.02079154 -2.9886947 0 7100 -2.9886947 -2.9886947 -0.0028117827 -0.016702193 0.012469958 -0.0042031126 -2.9886947 0 7200 -2.9886947 -2.9886947 0.0029977943 0.0092213962 -0.0029063894 0.002678376 -2.9886947 0 7300 -2.9886947 -2.9886947 -2.3404648e-05 -3.4138123e-05 -1.7367086e-05 -1.8708734e-05 -2.9886947 0 7400 -2.9886947 -2.9886947 3.1814451e-07 2.3535357e-07 4.1849449e-07 3.0058548e-07 -2.9886947 0 7451 -2.9886947 -2.9886947 -1.2117553e-10 5.7960116e-09 -3.1752563e-09 -2.9842819e-09 -2.9886947 0 Loop time of 7.8165 on 1 procs for 711 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98864524944 -2.98869466733 -2.98869466733 Force two-norm initial, final = 0.0170281 2.45598e-11 Force max component initial, final = 0.0141016 7.94529e-12 Final line search alpha, max atom move = 0.5 3.97265e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4482 | 7.4482 | 7.4482 | 0.0 | 95.29 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 0.30 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 1.62 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.01 Modify | 0.0020454 | 0.0020454 | 0.0020454 | 0.0 | 0.03 Other | | 0.2152 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7451 -2.9877836 -2.9877836 3.3814241 -2.7504137 3.9829606 8.9117253 -2.9877836 0 7500 -2.987819 -2.987819 0.187117 0.2672766 0.50006466 -0.20599025 -2.987819 0 7600 -2.9878211 -2.9878211 0.072299647 0.26196251 0.016208878 -0.061272445 -2.9878211 0 7700 -2.9878211 -2.9878211 0.012062366 0.029682175 -0.022179006 0.02868393 -2.9878211 0 7800 -2.9878211 -2.9878211 0.003035402 -0.0016770229 0.00098998056 0.0097932483 -2.9878211 0 7900 -2.9878211 -2.9878211 0.00030336022 -0.00040473449 0.00061528672 0.00069952842 -2.9878211 0 8000 -2.9878211 -2.9878211 6.1778975e-05 0.00029843322 -4.7344272e-05 -6.5752025e-05 -2.9878211 0 8100 -2.9878211 -2.9878211 5.997123e-06 -7.0665996e-06 1.3375739e-05 1.168223e-05 -2.9878211 0 8162 -2.9878211 -2.9878211 2.5094939e-09 -8.7936109e-08 -4.5223852e-09 9.9986976e-08 -2.9878211 0 Loop time of 6.79473 on 1 procs for 711 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98778364413 -2.98782111625 -2.98782111625 Force two-norm initial, final = 0.0143263 2.10881e-09 Force max component initial, final = 0.0122147 3.74215e-10 Final line search alpha, max atom move = 0.5 1.87108e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4843 | 6.4843 | 6.4843 | 0.0 | 95.43 Neigh | 0.0053637 | 0.0053637 | 0.0053637 | 0.0 | 0.08 Comm | 0.083476 | 0.083476 | 0.083476 | 0.0 | 1.23 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.03 Other | | 0.219 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8162 -2.9871249 -2.9871249 2.6774258 -1.7713796 2.8873377 6.9163192 -2.9871249 0 8200 -2.9871464 -2.9871464 -0.12914667 0.63782158 -0.39638434 -0.62887725 -2.9871464 0 8300 -2.9871473 -2.9871473 -0.042931868 0.02153987 -0.053909487 -0.096425986 -2.9871473 0 8400 -2.9871474 -2.9871474 -0.025327589 -0.009001826 -0.042524965 -0.024455975 -2.9871474 0 8500 -2.9871474 -2.9871474 -0.013287207 -0.0083670571 -0.02063164 -0.010862926 -2.9871474 0 8600 -2.9871474 -2.9871474 -0.0018875057 -0.0023211595 -0.0020072718 -0.0013340857 -2.9871474 0 8700 -2.9871474 -2.9871474 -0.00026270257 -0.00054962893 -4.7298647e-06 -0.00023374891 -2.9871474 0 8800 -2.9871474 -2.9871474 -5.7074346e-06 -8.4212434e-06 -4.1350676e-06 -4.5659928e-06 -2.9871474 0 8873 -2.9871474 -2.9871474 -1.9212794e-09 -2.6973907e-09 2.9062516e-09 -5.9726991e-09 -2.9871474 0 Loop time of 6.52922 on 1 procs for 711 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98712492684 -2.98714737512 -2.98714737512 Force two-norm initial, final = 0.0108887 2.51268e-10 Force max component initial, final = 0.00948156 4.95648e-11 Final line search alpha, max atom move = 0.5 2.47824e-11 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2922 | 6.2922 | 6.2922 | 0.0 | 96.37 Neigh | 0.0048473 | 0.0048473 | 0.0048473 | 0.0 | 0.07 Comm | 0.06863 | 0.06863 | 0.06863 | 0.0 | 1.05 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.03 Other | | 0.161 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8873 -2.9867063 -2.9867063 1.6290796 -1.2696543 1.7632185 4.3936746 -2.9867063 0 8900 -2.9867151 -2.9867151 0.062996723 0.067833903 0.095988792 0.025167473 -2.9867151 0 9000 -2.9867155 -2.9867155 -0.0050490205 -0.0045840016 -0.0061792803 -0.0043837797 -2.9867155 0 9100 -2.9867155 -2.9867155 0.0005258681 0.00058172005 0.00028953376 0.00070635048 -2.9867155 0 9189 -2.9867155 -2.9867155 3.5076654e-06 5.976943e-06 -2.0378985e-06 6.5839516e-06 -2.9867155 0 Loop time of 2.81451 on 1 procs for 316 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98670631731 -2.98671552682 -2.98671552682 Force two-norm initial, final = 0.00693129 1.42188e-08 Force max component initial, final = 0.00602423 9.02719e-09 Final line search alpha, max atom move = 0.5 4.51359e-09 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7105 | 2.7105 | 2.7105 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 0.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.03 Other | | 0.07585 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9189 -2.9865426 -2.9865426 0.6629837 -0.45147224 0.69056429 1.749859 -2.9865426 0 9200 -2.9865438 -2.9865438 -0.16901845 -0.66075343 -0.39315145 0.54684954 -2.9865438 0 9300 -2.986544 -2.986544 0.00073405989 0.0020919967 0.0035419639 -0.003431781 -2.986544 0 9400 -2.986544 -2.986544 0.00013570837 6.6598321e-05 0.00012201388 0.00021851291 -2.986544 0 9500 -2.986544 -2.986544 -1.2956625e-05 -1.5749508e-05 -1.6603366e-05 -6.5170026e-06 -2.986544 0 9544 -2.986544 -2.986544 4.4404025e-10 -7.7464835e-08 8.9982087e-08 -1.1185131e-08 -2.986544 0 Loop time of 3.58593 on 1 procs for 355 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654256063 -2.98654404827 -2.98654404827 Force two-norm initial, final = 0.00273794 3.80857e-10 Force max component initial, final = 0.00239949 1.23392e-10 Final line search alpha, max atom move = 0.5 6.16961e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4678 | 3.4678 | 3.4678 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046592 | 0.046592 | 0.046592 | 0.0 | 1.30 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.03 Other | | 0.0704 | | | 1.96 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -2.9866394 -2.9866394 -0.41967182 0.10075585 -0.39119751 -0.96857379 -2.9866394 0 9600 -2.9866398 -2.9866398 0.0082916056 -0.058625746 -0.003933823 0.087434385 -2.9866398 0 9700 -2.9866398 -2.9866398 0.0039196671 -0.016924618 -0.00097486248 0.029658482 -2.9866398 0 9800 -2.9866398 -2.9866398 0.0009348957 -0.001159167 -0.0010655869 0.0050294411 -2.9866398 0 9900 -2.9866398 -2.9866398 0.00086936148 0.00089848935 0.0008683897 0.00084120539 -2.9866398 0 9910 -2.9866398 -2.9866398 -4.3467996e-06 -1.1356485e-05 -4.3402393e-06 2.6563254e-06 -2.9866398 0 Loop time of 3.48872 on 1 procs for 366 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98663939445 -2.98663981925 -2.98663981925 Force two-norm initial, final = 0.00148131 3.52621e-07 Force max component initial, final = 0.00132821 9.08972e-08 Final line search alpha, max atom move = 0.5 4.54486e-08 Iterations, force evaluations = 366 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3332 | 3.3332 | 3.3332 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044139 | 0.044139 | 0.044139 | 0.0 | 1.27 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.04 Other | | 0.1099 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9910 -2.9869941 -2.9869941 -1.2832821 1.0121995 -1.371498 -3.4905477 -2.9869941 0 10000 -2.9870001 -2.9870001 -0.025468838 0.0080863637 -0.013132071 -0.071360806 -2.9870001 0 10100 -2.9870001 -2.9870001 -0.0020716687 0.00077512011 -0.0012533885 -0.0057367377 -2.9870001 0 10200 -2.9870001 -2.9870001 -2.1840645e-05 -5.4307503e-05 1.6451353e-05 -2.7665786e-05 -2.9870001 0 10300 -2.9870001 -2.9870001 1.4997042e-05 2.1527723e-06 1.3599559e-05 2.9238795e-05 -2.9870001 0 10400 -2.9870001 -2.9870001 8.718152e-06 3.8097723e-07 1.7111675e-05 8.6618034e-06 -2.9870001 0 10440 -2.9870001 -2.9870001 2.4152439e-06 3.2671851e-06 1.523082e-06 2.4554648e-06 -2.9870001 0 Loop time of 5.21346 on 1 procs for 530 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98699409089 -2.98700008107 -2.98700008107 Force two-norm initial, final = 0.00549039 9.2647e-09 Force max component initial, final = 0.00478649 4.4797e-09 Final line search alpha, max atom move = 1 4.4797e-09 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0142 | 5.0142 | 5.0142 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051315 | 0.051315 | 0.051315 | 0.0 | 0.98 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.03 Other | | 0.1462 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10440 -2.9875932 -2.9875932 -2.2830696 1.5549537 -2.4284657 -5.9756967 -2.9875932 0 10500 -2.9876104 -2.9876104 0.10183027 0.12759863 0.070899457 0.10699273 -2.9876104 0 10600 -2.9876106 -2.9876106 0.0028600917 0.0092034582 -0.0012771198 0.00065393663 -2.9876106 0 10700 -2.9876106 -2.9876106 -0.0081268878 -0.0098573342 -0.0033461751 -0.011177154 -2.9876106 0 10800 -2.9876107 -2.9876107 -0.00056439484 -0.0014887231 -0.00027570289 7.1241505e-05 -2.9876107 0 10900 -2.9876107 -2.9876107 -1.778315e-06 -1.1555391e-05 3.5868402e-05 -2.9647956e-05 -2.9876107 0 11000 -2.9876107 -2.9876107 6.02094e-06 9.0114583e-06 1.0036781e-06 8.0476835e-06 -2.9876107 0 11100 -2.9876107 -2.9876107 -4.2020602e-07 -3.5638727e-07 -1.5777165e-07 -7.4645913e-07 -2.9876107 0 11146 -2.9876107 -2.9876107 1.0770589e-12 -5.1600036e-10 2.1163205e-10 3.0759948e-10 -2.9876107 0 Loop time of 7.02937 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98759324301 -2.98761065067 -2.98761065067 Force two-norm initial, final = 0.00937017 1.87905e-11 Force max component initial, final = 0.00819364 4.29139e-12 Final line search alpha, max atom move = 0.5 2.1457e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7962 | 6.7962 | 6.7962 | 0.0 | 96.68 Neigh | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.03 Comm | 0.079208 | 0.079208 | 0.079208 | 0.0 | 1.13 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.03 Other | | 0.1495 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 11146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11146 -2.988408 -2.988408 -2.9573744 2.2985811 -3.3555432 -7.815161 -2.988408 0 11200 -2.9884376 -2.9884376 -0.08743505 0.40250722 -0.027077034 -0.63773534 -2.9884376 0 11300 -2.9884392 -2.9884392 -0.0365672 -0.1166301 -0.0097206286 0.016649128 -2.9884392 0 11400 -2.9884393 -2.9884393 0.016264724 0.021589122 0.013660449 0.013544602 -2.9884393 0 11500 -2.9884393 -2.9884393 3.4737615e-05 -0.00065371151 0.00077204556 -1.4121208e-05 -2.9884393 0 11600 -2.9884393 -2.9884393 -0.0026235913 -0.00021942628 -0.0015187686 -0.0061325791 -2.9884393 0 11700 -2.9884393 -2.9884393 -3.6697371e-05 -6.2997576e-05 -3.3117952e-05 -1.3976584e-05 -2.9884393 0 11800 -2.9884393 -2.9884393 9.6755719e-07 -4.3839775e-06 1.2662451e-06 6.020404e-06 -2.9884393 0 11857 -2.9884393 -2.9884393 7.2944153e-09 5.6513427e-08 1.0238393e-07 -1.3701411e-07 -2.9884393 0 Loop time of 7.08806 on 1 procs for 711 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98840802666 -2.98843931937 -2.98843931937 Force two-norm initial, final = 0.0124468 2.82969e-10 Force max component initial, final = 0.0107143 1.87848e-10 Final line search alpha, max atom move = 0.5 9.3924e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.79 | 6.79 | 6.79 | 0.0 | 95.80 Neigh | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.03 Comm | 0.094075 | 0.094075 | 0.094075 | 0.0 | 1.33 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.01 Modify | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 0.03 Other | | 0.1997 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 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 : 11857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11857 -2.9893769 -2.9893769 -3.4590011 3.0558642 -4.2984226 -9.1344448 -2.9893769 0 11900 -2.9894182 -2.9894182 0.25916093 0.22685397 -0.93960009 1.4902289 -2.9894182 0 12000 -2.9894206 -2.9894206 -0.039157163 0.017360951 -0.081472104 -0.053360335 -2.9894206 0 12100 -2.9894206 -2.9894206 0.0082422895 0.0032857953 0.029283327 -0.0078422537 -2.9894206 0 12200 -2.9894206 -2.9894206 -0.00050771586 -0.020351197 0.00043227366 0.018395776 -2.9894206 0 12300 -2.9894206 -2.9894206 -0.00078453147 -0.00075613028 0.0013977919 -0.002995256 -2.9894206 0 12400 -2.9894206 -2.9894206 -0.0014161013 -0.0056847749 0.0018469443 -0.00041047336 -2.9894206 0 12500 -2.9894206 -2.9894206 0.00029825112 0.001306839 -0.00048539194 7.3306323e-05 -2.9894206 0 12569 -2.9894206 -2.9894206 8.1796568e-06 -0.00017853783 7.4456307e-05 0.00012862049 -2.9894206 0 Loop time of 6.50923 on 1 procs for 712 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98937692372 -2.98942061813 -2.98942061813 Force two-norm initial, final = 0.0148837 4.16108e-07 Force max component initial, final = 0.0125207 2.4464e-07 Final line search alpha, max atom move = 0.5 1.2232e-07 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1831 | 6.1831 | 6.1831 | 0.0 | 94.99 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.06 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 1.65 Output | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.01 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.03 Other | | 0.2124 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12569 -2.9903957 -2.9903957 -3.571333 3.8732032 -5.1592291 -9.4279731 -2.9903957 0 12600 -2.9904407 -2.9904407 0.089306422 -0.2826876 0.072499807 0.47810706 -2.9904407 0 12700 -2.9904433 -2.9904433 0.0094119955 0.019977635 0.024212319 -0.015953968 -2.9904433 0 12800 -2.9904433 -2.9904433 -0.0080710244 -0.0091574272 -0.013593612 -0.0014620341 -2.9904433 0 12900 -2.9904433 -2.9904433 0.00093884163 0.0010474553 0.00083731707 0.00093175253 -2.9904433 0 12968 -2.9904433 -2.9904433 -7.8388944e-07 -3.2704709e-05 2.3921693e-05 6.4313481e-06 -2.9904433 0 Loop time of 4.6679 on 1 procs for 399 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99039574452 -2.99044334256 -2.99044334256 Force two-norm initial, final = 0.0160811 6.43357e-08 Force max component initial, final = 0.0129202 4.48012e-08 Final line search alpha, max atom move = 0.5 2.24006e-08 Iterations, force evaluations = 399 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5164 | 4.5164 | 4.5164 | 0.0 | 96.75 Neigh | 0.0085492 | 0.0085492 | 0.0085492 | 0.0 | 0.18 Comm | 0.044153 | 0.044153 | 0.044153 | 0.0 | 0.95 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.03 Other | | 0.09727 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12968 -2.9912946 -2.9912946 -3.2345347 4.6686765 -5.8566488 -8.5156318 -2.9912946 0 13000 -2.9913284 -2.9913284 -0.69508396 0.22469526 -1.7529966 -0.55695051 -2.9913284 0 13100 -2.9913318 -2.9913318 0.040164555 0.13398228 -0.11485077 0.10136215 -2.9913318 0 13200 -2.991332 -2.991332 -0.052390473 -0.008982443 -0.097429086 -0.05075989 -2.991332 0 13300 -2.991332 -2.991332 0.0049021047 0.023606253 -0.01444645 0.0055465111 -2.991332 0 13400 -2.991332 -2.991332 0.005275934 0.0059812264 0.0050833336 0.0047632421 -2.991332 0 13500 -2.991332 -2.991332 -0.0013984511 -0.0017041534 -0.0014221762 -0.0010690236 -2.991332 0 13600 -2.991332 -2.991332 6.0216169e-05 9.880075e-05 7.688584e-05 4.9619177e-06 -2.991332 0 13672 -2.991332 -2.991332 -7.31108e-07 -3.3805372e-06 -2.7935153e-06 3.9807285e-06 -2.991332 0 Loop time of 6.41082 on 1 procs for 704 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9912945769 -2.99133199928 -2.99133199928 Force two-norm initial, final = 0.0158664 1.83756e-08 Force max component initial, final = 0.0116674 5.45436e-09 Final line search alpha, max atom move = 0.5 2.72718e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.181 | 6.181 | 6.181 | 0.0 | 96.42 Neigh | 0.01647 | 0.01647 | 0.01647 | 0.0 | 0.26 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 1.15 Output | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.02 Modify | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.05 Other | | 0.1351 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13672 -2.9918249 -2.9918249 -1.8083556 5.5215238 -6.2479715 -4.6986193 -2.9918249 0 13700 -2.9918376 -2.9918376 0.33191023 0.50266845 0.48577937 0.0072828765 -2.9918376 0 13800 -2.9918384 -2.9918384 0.10947136 0.049978838 0.21849714 0.059938099 -2.9918384 0 13900 -2.9918385 -2.9918385 0.015142033 0.02066484 0.027623385 -0.0028621261 -2.9918385 0 14000 -2.9918385 -2.9918385 0.002621872 0.01125207 -0.00029826057 -0.003088193 -2.9918385 0 14100 -2.9918385 -2.9918385 -0.0020089955 -0.0015388393 -0.003269799 -0.0012183481 -2.9918385 0 14200 -2.9918385 -2.9918385 -0.00031408161 -5.6913192e-05 -0.00029168771 -0.00059364392 -2.9918385 0 14257 -2.9918385 -2.9918385 -4.6605893e-06 7.2237691e-05 -2.130231e-05 -6.4917149e-05 -2.9918385 0 Loop time of 5.80054 on 1 procs for 585 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 = -2.99182489565 -2.99183851629 -2.99183851629 Force two-norm initial, final = 0.0132412 1.45092e-07 Force max component initial, final = 0.00855879 9.89174e-08 Final line search alpha, max atom move = 1 9.89174e-08 Iterations, force evaluations = 585 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6425 | 5.6425 | 5.6425 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042546 | 0.042546 | 0.042546 | 0.0 | 0.73 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.013601 | 0.013601 | 0.013601 | 0.0 | 0.23 Other | | 0.1016 | | | 1.75 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14257 -2.9916938 -2.9916938 0.51656579 6.2915349 -6.1232713 1.3814338 -2.9916938 0 14300 -2.9916971 -2.9916971 0.024766364 0.030711223 -0.12665515 0.17024302 -2.9916971 0 14400 -2.9916971 -2.9916971 0.0036145256 0.0013006373 0.008362099 0.0011808403 -2.9916971 0 14500 -2.9916971 -2.9916971 -0.00065051588 -0.00076952651 -0.00035848583 -0.00082353531 -2.9916971 0 14535 -2.9916971 -2.9916971 0.0001068927 -0.00047730744 0.00028160211 0.00051638344 -2.9916971 0 Loop time of 2.25157 on 1 procs for 278 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 = -2.99169383058 -2.99169709886 -2.99169709886 Force two-norm initial, final = 0.0121855 1.04945e-06 Force max component initial, final = 0.00861756 7.07286e-07 Final line search alpha, max atom move = 1 7.07286e-07 Iterations, force evaluations = 278 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1687 | 2.1687 | 2.1687 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.03 Other | | 0.06288 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 451.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14535 -2.9906954 -2.9906954 3.6005252 6.5936948 -5.4191964 9.6270773 -2.9906954 0 14600 -2.9907392 -2.9907392 -0.095484632 -0.22861322 0.037418736 -0.095259409 -2.9907392 0 14700 -2.9907415 -2.9907415 -0.16781855 -0.092296797 -0.129791 -0.28136786 -2.9907415 0 14800 -2.9907417 -2.9907417 -0.0078346189 0.011108352 -0.032168478 -0.0024437305 -2.9907417 0 14900 -2.9907417 -2.9907417 0.0015833804 0.0031190185 0.00067290715 0.00095821561 -2.9907417 0 15000 -2.9907417 -2.9907417 0.00078505907 0.00019940628 0.0017707047 0.00038506625 -2.9907417 0 15100 -2.9907417 -2.9907417 1.6697978e-06 -5.1511299e-06 4.4617752e-06 5.6987482e-06 -2.9907417 0 15147 -2.9907417 -2.9907417 1.3278387e-05 1.7144419e-05 3.1212606e-07 2.2378615e-05 -2.9907417 0 Loop time of 6.67804 on 1 procs for 612 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 = -2.99069544822 -2.99074169187 -2.99074169187 Force two-norm initial, final = 0.0180299 3.88557e-08 Force max component initial, final = 0.0131866 3.0651e-08 Final line search alpha, max atom move = 1 3.0651e-08 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4028 | 6.4028 | 6.4028 | 0.0 | 95.88 Neigh | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.03 Comm | 0.076006 | 0.076006 | 0.076006 | 0.0 | 1.14 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.02 Other | | 0.1952 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15147 -2.9888578 -2.9888578 6.7057975 6.0592617 -4.3411966 18.399327 -2.9888578 0 15200 -2.9890084 -2.9890084 0.24180842 0.024056639 0.52438567 0.17698296 -2.9890084 0 15300 -2.9890123 -2.9890123 -0.014069028 -0.048094944 -0.01742342 0.023311279 -2.9890123 0 15400 -2.9890123 -2.9890123 -0.0036262085 -0.0020275821 -0.0065528872 -0.0022981563 -2.9890123 0 15500 -2.9890123 -2.9890123 -3.9918096e-05 -0.00012958968 -0.00027853833 0.00028837372 -2.9890123 0 15600 -2.9890123 -2.9890123 -0.00012547075 -0.0001514075 -0.00011934104 -0.00010566372 -2.9890123 0 15700 -2.9890123 -2.9890123 -3.3574722e-08 2.6112017e-07 4.8753908e-07 -8.4938342e-07 -2.9890123 0 15800 -2.9890123 -2.9890123 7.4603683e-08 9.7159315e-08 5.6219113e-08 7.0432622e-08 -2.9890123 0 15886 -2.9890123 -2.9890123 1.1784976e-10 -1.2070457e-10 -5.5333007e-11 5.2958688e-10 -2.9890123 0 Loop time of 5.98264 on 1 procs for 739 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98885779457 -2.98901231764 -2.98901231764 Force two-norm initial, final = 0.0281432 7.76884e-13 Force max component initial, final = 0.0252073 7.25457e-13 Final line search alpha, max atom move = 1 7.25457e-13 Iterations, force evaluations = 739 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7253 | 5.7253 | 5.7253 | 0.0 | 95.70 Neigh | 0.007365 | 0.007365 | 0.007365 | 0.0 | 0.12 Comm | 0.07742 | 0.07742 | 0.07742 | 0.0 | 1.29 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.03 Other | | 0.1706 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15886 -2.9864601 -2.9864601 9.1296737 4.9239726 -3.0937756 25.558824 -2.9864601 0 15900 -2.9866891 -2.9866891 1.1605586 3.4711687 -4.6056424 4.6161496 -2.9866891 0 16000 -2.9867345 -2.9867345 -0.035107055 -0.71166529 0.78895476 -0.18261063 -2.9867345 0 16100 -2.9867367 -2.9867367 -0.011620083 0.017250913 -0.0074993908 -0.044611771 -2.9867367 0 16200 -2.9867368 -2.9867368 0.067631825 0.047202528 0.072172778 0.083520168 -2.9867368 0 16300 -2.9867368 -2.9867368 0.0010632507 0.00030252144 0.0029368083 -4.9577651e-05 -2.9867368 0 16400 -2.9867368 -2.9867368 0.0003168146 0.00020825035 0.0002469414 0.00049525204 -2.9867368 0 16500 -2.9867368 -2.9867368 1.6096129e-05 2.6577493e-05 2.9833502e-05 -8.1226081e-06 -2.9867368 0 16592 -2.9867368 -2.9867368 5.8173558e-08 -6.9254206e-07 8.1131398e-07 5.5748758e-08 -2.9867368 0 Loop time of 5.92433 on 1 procs for 706 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98646006776 -2.98673677356 -2.98673677356 Force two-norm initial, final = 0.0372724 1.98872e-08 Force max component initial, final = 0.035029 3.58993e-09 Final line search alpha, max atom move = 0.5 1.79497e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7336 | 5.7336 | 5.7336 | 0.0 | 96.78 Neigh | 0.0065701 | 0.0065701 | 0.0065701 | 0.0 | 0.11 Comm | 0.063588 | 0.063588 | 0.063588 | 0.0 | 1.07 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.03 Other | | 0.1187 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16592 -2.9838486 -2.9838486 10.526827 3.5909005 -1.979308 29.968889 -2.9838486 0 16600 -2.9840951 -2.9840951 -3.9535459 -7.976904 -4.3902707 0.50653682 -2.9840951 0 16700 -2.9842069 -2.9842069 -0.080824682 -0.042108704 -0.16876801 -0.03159733 -2.9842069 0 16800 -2.9842071 -2.9842071 0.01418862 0.015684596 0.0085668234 0.01831444 -2.9842071 0 16900 -2.9842072 -2.9842072 -1.6373451e-05 -0.00052361545 0.00025625036 0.00021824473 -2.9842072 0 16947 -2.9842072 -2.9842072 -2.7354817e-07 -3.7477163e-06 -5.4117736e-07 3.4682491e-06 -2.9842072 0 Loop time of 3.44573 on 1 procs for 355 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98384860142 -2.98420715097 -2.98420715097 Force two-norm initial, final = 0.0430188 1.10884e-07 Force max component initial, final = 0.0410942 2.82557e-08 Final line search alpha, max atom move = 0.5 1.41278e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3405 | 3.3405 | 3.3405 | 0.0 | 96.95 Neigh | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 0.26 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.02 Other | | 0.06912 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 16947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16947 -2.9812888 -2.9812888 10.647241 1.979834 -1.1980557 31.159946 -2.9812888 0 17000 -2.9816587 -2.9816587 -0.019695277 0.0041319202 0.068639008 -0.13185676 -2.9816587 0 17100 -2.9816635 -2.9816635 -0.17287439 -0.19438347 -0.27981424 -0.044425465 -2.9816635 0 17200 -2.9816648 -2.9816648 0.13559029 0.073127055 0.090767028 0.2428768 -2.9816648 0 17300 -2.9816654 -2.9816654 -0.056408708 0.45758495 -0.82821356 0.20140249 -2.9816654 0 17400 -2.9816657 -2.9816657 0.033976657 0.046113165 0.027471744 0.028345061 -2.9816657 0 17500 -2.9816657 -2.9816657 0.0019792172 0.0016876398 0.0011083242 0.0031416877 -2.9816657 0 17600 -2.9816657 -2.9816657 0.0029472825 -0.0025923927 0.0045937395 0.0068405007 -2.9816657 0 17700 -2.9816657 -2.9816657 0.00015695891 0.0002268934 0.00017477174 6.9211589e-05 -2.9816657 0 17800 -2.9816657 -2.9816657 7.5279067e-05 6.5926993e-05 4.3215733e-05 0.00011669448 -2.9816657 0 17900 -2.9816657 -2.9816657 -4.145448e-09 -4.248774e-06 5.0186933e-07 3.7344684e-06 -2.9816657 0 18000 -2.9816657 -2.9816657 -4.151101e-09 -5.465239e-09 -3.6134743e-09 -3.3745897e-09 -2.9816657 0 18100 -2.9816657 -2.9816657 -1.2406122e-08 -2.2381609e-08 -3.7698298e-08 2.2861542e-08 -2.9816657 0 18116 -2.9816657 -2.9816657 -8.0803977e-09 -8.645404e-09 -1.0244603e-08 -5.3511862e-09 -2.9816657 0 Loop time of 11.4428 on 1 procs for 1169 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 = -2.98128881954 -2.9816656717 -2.9816656717 Force two-norm initial, final = 0.0444427 2.04908e-11 Force max component initial, final = 0.0427531 1.40646e-11 Final line search alpha, max atom move = 1 1.40646e-11 Iterations, force evaluations = 1169 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 96.07 Neigh | 0.0062871 | 0.0062871 | 0.0062871 | 0.0 | 0.05 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 1.44 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0029187 | 0.0029187 | 0.0029187 | 0.0 | 0.03 Other | | 0.2746 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18116 -2.9789178 -2.9789178 10.151529 0.78506981 -0.66099016 30.330508 -2.9789178 0 18200 -2.9792668 -2.9792668 -0.16526998 -0.072366516 -0.039311835 -0.38413159 -2.9792668 0 18300 -2.9792677 -2.9792677 0.039427453 0.0070272413 0.00043630498 0.11081881 -2.9792677 0 18400 -2.9792677 -2.9792677 -0.00023639241 -1.1077282e-05 -0.0001001886 -0.00059791134 -2.9792677 0 18471 -2.9792677 -2.9792677 9.4329499e-08 -1.9020553e-06 1.504154e-06 6.8088974e-07 -2.9792677 0 Loop time of 3.67856 on 1 procs for 355 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97891783163 -2.97926772928 -2.97926772928 Force two-norm initial, final = 0.0431451 2.27467e-07 Force max component initial, final = 0.0416415 5.68096e-08 Final line search alpha, max atom move = 0.5 2.84048e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5628 | 3.5628 | 3.5628 | 0.0 | 96.85 Neigh | 0.0081739 | 0.0081739 | 0.0081739 | 0.0 | 0.22 Comm | 0.031859 | 0.031859 | 0.031859 | 0.0 | 0.87 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.0745 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18471 -2.9768026 -2.9768026 9.2179171 -0.12037934 -0.2931732 28.067304 -2.9768026 0 18500 -2.9770822 -2.9770822 -1.5363761 -3.1262739 -1.0658687 -0.41698558 -2.9770822 0 18600 -2.9771 -2.9771 -0.21352999 0.015782327 -0.11915968 -0.53721263 -2.9771 0 18700 -2.9771009 -2.9771009 0.15777786 0.19125976 -0.045472911 0.32754672 -2.9771009 0 18800 -2.977101 -2.977101 0.0024405991 -0.015922768 0.024442858 -0.0011982931 -2.977101 0 18900 -2.9771011 -2.9771011 0.022883352 0.02125822 0.027159773 0.020232062 -2.9771011 0 19000 -2.9771011 -2.9771011 0.0023221359 0.0009989226 0.0079370675 -0.0019695825 -2.9771011 0 19100 -2.9771011 -2.9771011 -0.00091965876 -0.0031500222 0.0013813508 -0.00099030491 -2.9771011 0 19175 -2.9771011 -2.9771011 7.8450393e-06 -7.9662672e-05 0.00014946292 -4.6265135e-05 -2.9771011 0 Loop time of 6.45268 on 1 procs for 704 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97680257573 -2.97710105547 -2.97710105547 Force two-norm initial, final = 0.0398907 2.66875e-07 Force max component initial, final = 0.0385588 2.05444e-07 Final line search alpha, max atom move = 0.5 1.02722e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1698 | 6.1698 | 6.1698 | 0.0 | 95.62 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 0.35 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 1.67 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.02 Other | | 0.1509 | | | 2.34 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: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19175 -2.9749632 -2.9749632 8.1276452 -0.64001576 -0.13439448 25.157346 -2.9749632 0 19200 -2.9751835 -2.9751835 -0.57514317 -0.28372329 -0.91663964 -0.52506657 -2.9751835 0 19300 -2.9752012 -2.9752012 -0.49685501 -0.60074578 -0.71899009 -0.17082915 -2.9752012 0 19400 -2.9752016 -2.9752016 0.037088458 0.022430838 0.033690794 0.055143741 -2.9752016 0 19500 -2.9752016 -2.9752016 -0.0011259369 0.010260617 0.0045765453 -0.018214973 -2.9752016 0 19600 -2.9752016 -2.9752016 -0.0070218866 -0.0036578332 -0.0080272802 -0.0093805465 -2.9752016 0 19700 -2.9752016 -2.9752016 0.0012265893 6.6803103e-05 0.0018045424 0.0018084222 -2.9752016 0 19800 -2.9752016 -2.9752016 -0.0010955511 -3.6476222e-05 -0.00073828921 -0.002511888 -2.9752016 0 19900 -2.9752016 -2.9752016 -0.0010508459 -0.0011903202 -0.00072710747 -0.0012351102 -2.9752016 0 20000 -2.9752016 -2.9752016 6.558057e-05 2.2362854e-05 0.00024897033 -7.4591471e-05 -2.9752016 0 20053 -2.9752016 -2.9752016 -5.5746614e-05 -0.00020018172 -3.302286e-05 6.5964734e-05 -2.9752016 0 Loop time of 7.51107 on 1 procs for 878 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97496317296 -2.97520161734 -2.97520161734 Force two-norm initial, final = 0.0357454 2.94542e-07 Force max component initial, final = 0.0345822 2.75352e-07 Final line search alpha, max atom move = 1 2.75352e-07 Iterations, force evaluations = 878 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2492 | 7.2492 | 7.2492 | 0.0 | 96.51 Neigh | 0.0065227 | 0.0065227 | 0.0065227 | 0.0 | 0.09 Comm | 0.096691 | 0.096691 | 0.096691 | 0.0 | 1.29 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0021157 | 0.0021157 | 0.0021157 | 0.0 | 0.03 Other | | 0.1561 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20053 -2.9733919 -2.9733919 6.974708 -0.94323769 -0.025422735 21.892784 -2.9733919 0 20100 -2.9735665 -2.9735665 0.58567795 -0.95843877 0.815609 1.8998636 -2.9735665 0 20200 -2.9735732 -2.9735732 -0.033421603 0.0069084174 -0.098168356 -0.0090048708 -2.9735732 0 20300 -2.9735734 -2.9735734 0.0014122859 -0.004277762 -0.034242821 0.042757441 -2.9735734 0 20400 -2.9735734 -2.9735734 -0.0076771734 0.002256235 -0.0065064323 -0.018781323 -2.9735734 0 20500 -2.9735734 -2.9735734 0.0027493548 0.0054854264 0.0023566338 0.00040600437 -2.9735734 0 20600 -2.9735734 -2.9735734 0.0012551339 0.0015808701 0.0015078514 0.00067668032 -2.9735734 0 20700 -2.9735734 -2.9735734 0.00020498445 0.00019844417 0.00022515232 0.00019135685 -2.9735734 0 20760 -2.9735734 -2.9735734 -1.855931e-08 1.0080586e-07 -7.2508612e-08 -8.3975182e-08 -2.9735734 0 Loop time of 6.29307 on 1 procs for 707 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97339193323 -2.97357339725 -2.97357339725 Force two-norm initial, final = 0.0311138 4.63268e-09 Force max component initial, final = 0.0301114 9.94591e-10 Final line search alpha, max atom move = 0.5 4.97295e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0491 | 6.0491 | 6.0491 | 0.0 | 96.12 Neigh | 0.0066934 | 0.0066934 | 0.0066934 | 0.0 | 0.11 Comm | 0.066613 | 0.066613 | 0.066613 | 0.0 | 1.06 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.1688 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20760 -2.9720763 -2.9720763 5.8415095 -1.054244 0.030644131 18.548128 -2.9720763 0 20800 -2.972203 -2.972203 0.25613978 0.49354313 -0.52572307 0.80059927 -2.972203 0 20900 -2.9722075 -2.9722075 -0.0096312071 0.0040878199 -0.070938404 0.037956963 -2.9722075 0 21000 -2.9722076 -2.9722076 -0.045100414 -0.037213972 -0.095328299 -0.0027589705 -2.9722076 0 21100 -2.9722077 -2.9722077 -0.021201547 0.016247603 -0.052518557 -0.027333687 -2.9722077 0 21200 -2.9722077 -2.9722077 -0.0051986377 -0.0052731784 -0.0069466331 -0.0033761015 -2.9722077 0 21300 -2.9722077 -2.9722077 -0.00015593367 -0.00022170996 -0.00010228927 -0.00014380178 -2.9722077 0 21387 -2.9722077 -2.9722077 -7.3186304e-05 -0.00018218547 -4.0567457e-05 3.1940172e-06 -2.9722077 0 Loop time of 5.08764 on 1 procs for 627 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 = -2.97207629186 -2.97220767543 -2.97220767543 Force two-norm initial, final = 0.0263704 2.60022e-07 Force max component initial, final = 0.0255238 2.50823e-07 Final line search alpha, max atom move = 1 2.50823e-07 Iterations, force evaluations = 627 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9199 | 4.9199 | 4.9199 | 0.0 | 96.70 Neigh | 0.0072868 | 0.0072868 | 0.0072868 | 0.0 | 0.14 Comm | 0.046388 | 0.046388 | 0.046388 | 0.0 | 0.91 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.03 Other | | 0.1124 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21387 -2.9710016 -2.9710016 4.7573673 -1.0292149 0.054953014 15.246364 -2.9710016 0 21400 -2.9710734 -2.9710734 0.24000532 0.70275601 -0.42813834 0.44539829 -2.9710734 0 21500 -2.9710912 -2.9710912 -0.24211308 -0.10348343 -0.13892509 -0.48393071 -2.9710912 0 21600 -2.9710914 -2.9710914 -0.011156875 0.018885968 0.035139682 -0.087496275 -2.9710914 0 21700 -2.9710914 -2.9710914 0.014241511 0.036593301 0.029260547 -0.023129316 -2.9710914 0 21800 -2.9710914 -2.9710914 0.0012691101 -0.002826502 0.0046893236 0.0019445088 -2.9710914 0 21900 -2.9710914 -2.9710914 0.0048365628 0.0053736673 0.0039973779 0.0051386432 -2.9710914 0 22000 -2.9710914 -2.9710914 -0.00045699828 -0.00028363452 -0.00034067218 -0.00074668814 -2.9710914 0 22100 -2.9710914 -2.9710914 -8.0880681e-06 -7.7303916e-07 -1.7933904e-05 -5.5572617e-06 -2.9710914 0 22200 -2.9710914 -2.9710914 -2.3314051e-06 2.3662802e-06 -6.2078516e-06 -3.1526438e-06 -2.9710914 0 22300 -2.9710914 -2.9710914 -1.2501074e-08 -2.7896721e-08 -6.2553843e-10 -8.9809625e-09 -2.9710914 0 22361 -2.9710914 -2.9710914 1.8643806e-10 9.7062209e-11 2.9335528e-10 1.6889669e-10 -2.9710914 0 Loop time of 8.53776 on 1 procs for 974 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 = -2.9710016313 -2.97109141572 -2.97109141572 Force two-norm initial, final = 0.0216853 5.54061e-13 Force max component initial, final = 0.0209894 4.03988e-13 Final line search alpha, max atom move = 1 4.03988e-13 Iterations, force evaluations = 974 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2041 | 8.2041 | 8.2041 | 0.0 | 96.09 Neigh | 0.0057099 | 0.0057099 | 0.0057099 | 0.0 | 0.07 Comm | 0.098724 | 0.098724 | 0.098724 | 0.0 | 1.16 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.01 Modify | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.03 Other | | 0.2264 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22361 -2.9701542 -2.9701542 3.6593268 -1.0610914 0.044159432 11.994912 -2.9701542 0 22400 -2.9702084 -2.9702084 -0.53637343 -0.43332123 -1.6047276 0.42892853 -2.9702084 0 22500 -2.9702107 -2.9702107 0.0065421663 -0.004987128 -0.028531102 0.053144729 -2.9702107 0 22600 -2.9702107 -2.9702107 0.021779516 0.035448606 0.018743321 0.011146621 -2.9702107 0 22700 -2.9702107 -2.9702107 6.1357731e-05 0.0001177033 0.00060682691 -0.00054045702 -2.9702107 0 22746 -2.9702107 -2.9702107 6.4066555e-06 8.7372559e-06 2.0522625e-06 8.4304479e-06 -2.9702107 0 Loop time of 4.17326 on 1 procs for 385 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97015420122 -2.97021073593 -2.97021073593 Force two-norm initial, final = 0.0170873 9.41832e-08 Force max component initial, final = 0.0165192 1.98905e-08 Final line search alpha, max atom move = 0.5 9.94526e-09 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8838 | 3.8838 | 3.8838 | 0.0 | 93.06 Neigh | 0.004653 | 0.004653 | 0.004653 | 0.0 | 0.11 Comm | 0.047671 | 0.047671 | 0.047671 | 0.0 | 1.14 Output | 0.1461 | 0.1461 | 0.1461 | 0.0 | 3.50 Modify | 0.0029118 | 0.0029118 | 0.0029118 | 0.0 | 0.07 Other | | 0.0881 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22746 -2.9695233 -2.9695233 2.7625921 -0.71210927 0.029395119 8.9704904 -2.9695233 0 22800 -2.9695532 -2.9695532 0.04506972 0.16967295 0.45190592 -0.48636972 -2.9695532 0 22900 -2.969555 -2.969555 0.06682616 0.15103785 0.40000825 -0.35056762 -2.969555 0 23000 -2.9695552 -2.9695552 0.038225249 0.04903569 0.057218474 0.008421582 -2.9695552 0 23100 -2.9695552 -2.9695552 -0.00091756797 -0.00064697131 -0.0010049594 -0.0011007732 -2.9695552 0 23200 -2.9695552 -2.9695552 -0.015472989 -0.013816769 -0.0074352705 -0.025166929 -2.9695552 0 23300 -2.9695552 -2.9695552 -0.00037173954 -0.00035940057 -0.00046804813 -0.00028776993 -2.9695552 0 23400 -2.9695552 -2.9695552 -0.00015603769 -0.00022195827 -0.00016732335 -7.8831465e-05 -2.9695552 0 23500 -2.9695552 -2.9695552 3.8252249e-05 3.7109626e-05 3.6584952e-05 4.1062168e-05 -2.9695552 0 23600 -2.9695552 -2.9695552 -5.3784202e-06 -3.3177063e-06 -3.5012041e-06 -9.3163504e-06 -2.9695552 0 23700 -2.9695552 -2.9695552 2.9334183e-07 2.1742536e-08 6.0485635e-10 8.5767809e-07 -2.9695552 0 23740 -2.9695552 -2.9695552 -5.3027192e-09 -1.4064305e-08 -1.3707985e-08 1.1864132e-08 -2.9695552 0 Loop time of 9.63628 on 1 procs for 994 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96952326193 -2.96955521455 -2.96955521455 Force two-norm initial, final = 0.0127659 3.54544e-11 Force max component initial, final = 0.0123576 1.93794e-11 Final line search alpha, max atom move = 0.5 9.68968e-12 Iterations, force evaluations = 994 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.211 | 9.211 | 9.211 | 0.0 | 95.59 Neigh | 0.013679 | 0.013679 | 0.013679 | 0.0 | 0.14 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 1.14 Output | 0.013862 | 0.013862 | 0.013862 | 0.0 | 0.14 Modify | 0.01098 | 0.01098 | 0.01098 | 0.0 | 0.11 Other | | 0.2771 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23740 -2.9690989 -2.9690989 1.8818034 -0.42562877 0.046647901 6.0243912 -2.9690989 0 23800 -2.9691133 -2.9691133 -0.012566452 0.020624157 0.03586895 -0.094192463 -2.9691133 0 23900 -2.9691135 -2.9691135 -0.0055655757 -0.0069280428 -0.0053475454 -0.0044211389 -2.9691135 0 24000 -2.9691135 -2.9691135 0.0019018862 -0.0048137277 0.0034371262 0.0070822599 -2.9691135 0 24096 -2.9691135 -2.9691135 8.99119e-07 -2.3545864e-07 3.1498431e-06 -2.170275e-07 -2.9691135 0 Loop time of 2.87308 on 1 procs for 356 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96909890827 -2.96911354194 -2.96911354194 Force two-norm initial, final = 0.00856736 6.14947e-08 Force max component initial, final = 0.00830094 1.24965e-08 Final line search alpha, max atom move = 0.5 6.24823e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7738 | 2.7738 | 2.7738 | 0.0 | 96.54 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.06 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 0.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.02 Other | | 0.07432 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 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 : 24096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24096 -2.9688748 -2.9688748 0.91590014 -0.30858732 0.0038929063 3.0523948 -2.9688748 0 24100 -2.9688771 -2.9688771 -2.3414222 -2.6141381 -4.0115462 -0.39858235 -2.9688771 0 24200 -2.9688788 -2.9688788 0.0059103104 -0.028760996 0.070567756 -0.024075828 -2.9688788 0 24300 -2.9688788 -2.9688788 0.0054457965 0.0032506653 0.0060087957 0.0070779284 -2.9688788 0 24400 -2.9688788 -2.9688788 -8.9449539e-06 4.4166183e-06 -3.2590349e-05 1.3388694e-06 -2.9688788 0 24451 -2.9688788 -2.9688788 5.7049867e-10 -1.0051562e-08 1.0774512e-09 1.0685607e-08 -2.9688788 0 Loop time of 2.76792 on 1 procs for 355 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9688748051 -2.96887882803 -2.96887882803 Force two-norm initial, final = 0.00435986 9.31922e-10 Force max component initial, final = 0.00420651 2.92771e-10 Final line search alpha, max atom move = 0.5 1.46385e-10 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6846 | 2.6846 | 2.6846 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.05955 | | | 2.15 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: 51728 ave 51728 max 51728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51728 Ave neighs/atom = 445.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24451 -2.9688478 -2.9688478 0.12756866 -0.044221648 0.008690111 0.41823752 -2.9688478 0 24500 -2.9688479 -2.9688479 -0.025153088 0.01573627 -0.059641671 -0.031553865 -2.9688479 0 24600 -2.9688479 -2.9688479 -0.020777045 -0.017523097 -0.02506329 -0.019744748 -2.9688479 0 24700 -2.9688479 -2.9688479 -0.0015506535 -0.0028361211 -0.00062357422 -0.0011922652 -2.9688479 0 24800 -2.9688479 -2.9688479 -0.00017950738 -0.00068855645 0.00022385563 -7.3821308e-05 -2.9688479 0 24871 -2.9688479 -2.9688479 1.0950459e-06 -0.00013784535 3.0907655e-05 0.00011022283 -2.9688479 0 Loop time of 3.14572 on 1 procs for 420 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96884783387 -2.96884790705 -2.96884790705 Force two-norm initial, final = 0.000596622 3.4326e-07 Force max component initial, final = 0.000576419 1.89982e-07 Final line search alpha, max atom move = 0.5 9.4991e-08 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0487 | 3.0487 | 3.0487 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026188 | 0.026188 | 0.026188 | 0.0 | 0.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.06993 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51667 ave 51667 max 51667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51667 Ave neighs/atom = 445.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24871 -2.9690153 -2.9690153 -0.57936336 0.29923517 0.048596822 -2.0859221 -2.9690153 0 24900 -2.9690171 -2.9690171 -0.30054764 -0.43966873 -0.1219588 -0.34001537 -2.9690171 0 25000 -2.9690173 -2.9690173 -0.019281665 -0.032837579 -0.0070718526 -0.017935564 -2.9690173 0 25100 -2.9690173 -2.9690173 -0.0029387306 -0.0055499304 -0.0010283821 -0.0022378795 -2.9690173 0 25200 -2.9690173 -2.9690173 -0.00059573285 -0.0014698446 -0.00041886286 0.00010150889 -2.9690173 0 25226 -2.9690173 -2.9690173 -3.4203391e-07 3.7889982e-07 1.8174621e-06 -3.2224637e-06 -2.9690173 0 Loop time of 2.78228 on 1 procs for 355 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96901525909 -2.96901730199 -2.96901730199 Force two-norm initial, final = 0.00300065 1.37232e-07 Force max component initial, final = 0.00287487 2.94617e-08 Final line search alpha, max atom move = 0.5 1.47308e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6716 | 2.6716 | 2.6716 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.02 Other | | 0.08754 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 25226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25226 -2.9693826 -2.9693826 -1.5481739 0.39984867 -0.12784053 -4.9165299 -2.9693826 0 25300 -2.969393 -2.969393 -0.042320349 -0.0050127002 -0.091592551 -0.030355797 -2.969393 0 25400 -2.969393 -2.969393 -0.028523853 -0.0047671648 -0.019650561 -0.061153834 -2.969393 0 25500 -2.969393 -2.969393 -8.5129403e-05 -7.6824045e-05 -3.0852709e-05 -0.00014771146 -2.969393 0 25572 -2.969393 -2.969393 -6.4384045e-06 -4.8482858e-07 2.8692054e-07 -1.9117306e-05 -2.969393 0 Loop time of 2.63572 on 1 procs for 346 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 = -2.96938263499 -2.96939301627 -2.96939301627 Force two-norm initial, final = 0.00699589 3.67496e-08 Force max component initial, final = 0.00677572 2.63464e-08 Final line search alpha, max atom move = 1 2.63464e-08 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5542 | 2.5542 | 2.5542 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.03 Other | | 0.0584 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25572 -2.9699555 -2.9699555 -2.3656867 0.51695028 -0.12394151 -7.4900689 -2.9699555 0 25600 -2.9699769 -2.9699769 -0.017953018 0.16117156 -0.49925944 0.28422883 -2.9699769 0 25700 -2.9699797 -2.9699797 0.085955668 -0.096241523 0.0092486176 0.34485991 -2.9699797 0 25800 -2.9699802 -2.9699802 0.058491594 -0.040463924 0.091324988 0.12461372 -2.9699802 0 25900 -2.9699802 -2.9699802 0.01443299 0.0037181523 0.020612698 0.01896812 -2.9699802 0 26000 -2.9699802 -2.9699802 0.022652562 0.017397583 0.013798743 0.036761361 -2.9699802 0 26100 -2.9699802 -2.9699802 3.665182e-06 -1.1792293e-05 -1.1989487e-05 3.4777326e-05 -2.9699802 0 26138 -2.9699802 -2.9699802 4.627386e-05 6.4660575e-05 5.2981509e-05 2.1179495e-05 -2.9699802 0 Loop time of 4.19778 on 1 procs for 566 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 = -2.96995554557 -2.96998020431 -2.96998020431 Force two-norm initial, final = 0.0106488 1.21834e-07 Force max component initial, final = 0.0103211 8.90807e-08 Final line search alpha, max atom move = 1 8.90807e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0616 | 4.0616 | 4.0616 | 0.0 | 96.76 Neigh | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.06 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 0.87 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.03 Other | | 0.09601 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 26138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26138 -2.9707432 -2.9707432 -3.1310984 0.69833466 -0.10661802 -9.9850119 -2.9707432 0 26200 -2.9707875 -2.9707875 0.30892921 0.37729352 0.013997103 0.535497 -2.9707875 0 26300 -2.9707882 -2.9707882 -0.0025233512 -0.031256823 -0.0072208489 0.030907619 -2.9707882 0 26400 -2.9707882 -2.9707882 -0.00050489379 0.0010574873 -0.0002733903 -0.0022987784 -2.9707882 0 26493 -2.9707882 -2.9707882 -1.877223e-07 5.1005083e-08 -7.8053626e-07 1.6636426e-07 -2.9707882 0 Loop time of 3.24871 on 1 procs for 355 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97074321437 -2.97078823117 -2.97078823117 Force two-norm initial, final = 0.0142009 5.80317e-08 Force max component initial, final = 0.0137562 1.42183e-08 Final line search alpha, max atom move = 0.5 7.10916e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.161 | 3.161 | 3.161 | 0.0 | 97.30 Neigh | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.06 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.06138 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 26493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26493 -2.9717566 -2.9717566 -3.8297598 0.94082271 0.0072635792 -12.437366 -2.9717566 0 26500 -2.9718048 -2.9718048 1.5297794 2.673204 0.65749567 1.2586386 -2.9718048 0 26600 -2.9718282 -2.9718282 -0.088673896 -0.065230116 -0.13089996 -0.069891613 -2.9718282 0 26700 -2.9718282 -2.9718282 0.016802414 -0.031496695 0.020780754 0.061123184 -2.9718282 0 26800 -2.9718282 -2.9718282 1.0251531e-05 -0.00019563097 6.5012606e-05 0.00016137295 -2.9718282 0 26848 -2.9718282 -2.9718282 2.0956365e-07 6.0371873e-06 -4.5957343e-06 -8.1276205e-07 -2.9718282 0 Loop time of 2.70159 on 1 procs for 355 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97175659485 -2.97182822903 -2.97182822903 Force two-norm initial, final = 0.0176996 1.04322e-07 Force max component initial, final = 0.0171301 2.16436e-08 Final line search alpha, max atom move = 0.5 1.08218e-08 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.604 | 2.604 | 2.604 | 0.0 | 96.39 Neigh | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.09 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.82 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.02 Other | | 0.0723 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 26848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26848 -2.9730085 -2.9730085 -4.7169174 0.85719089 -0.047840583 -14.960103 -2.9730085 0 26900 -2.9731085 -2.9731085 -1.0849692 -0.74884479 -0.0049244244 -2.5011384 -2.9731085 0 27000 -2.9731136 -2.9731136 -0.0073043731 -0.059161102 -0.42597282 0.4632208 -2.9731136 0 27100 -2.973114 -2.973114 0.027419923 0.0675038 0.021218551 -0.0064625818 -2.973114 0 27200 -2.973114 -2.973114 0.0015531983 0.0037799027 -0.0077762053 0.0086558973 -2.973114 0 27300 -2.973114 -2.973114 0.013115366 0.030151666 0.013522017 -0.0043275853 -2.973114 0 27400 -2.9731141 -2.9731141 0.0013616342 -0.0009840446 0.0050548559 1.4091235e-05 -2.9731141 0 27500 -2.9731141 -2.9731141 -2.5739911e-05 0.00057816293 0.00035898696 -0.0010143696 -2.9731141 0 27560 -2.9731141 -2.9731141 4.4588306e-06 1.2373117e-05 2.6231601e-06 -1.6197852e-06 -2.9731141 0 Loop time of 5.44001 on 1 procs for 712 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97300845254 -2.97311405042 -2.97311405042 Force two-norm initial, final = 0.0212648 2.34664e-07 Force max component initial, final = 0.0205977 5.33479e-08 Final line search alpha, max atom move = 0.5 2.66739e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2717 | 5.2717 | 5.2717 | 0.0 | 96.91 Neigh | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.03 Comm | 0.045473 | 0.045473 | 0.045473 | 0.0 | 0.84 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.02 Other | | 0.1195 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 27560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27560 -2.9745128 -2.9745128 -5.5357914 0.7785257 -0.014753987 -17.371146 -2.9745128 0 27600 -2.9746542 -2.9746542 -0.24975742 -0.18812846 -0.56742205 0.0062782559 -2.9746542 0 27700 -2.9746581 -2.9746581 0.02029368 0.044960843 -0.037225533 0.053145729 -2.9746581 0 27800 -2.9746584 -2.9746584 0.17107425 0.15177291 0.17275033 0.18869952 -2.9746584 0 27900 -2.9746585 -2.9746585 0.022188578 0.010693907 0.046473635 0.0093981899 -2.9746585 0 28000 -2.9746585 -2.9746585 -0.007848691 -0.019926798 -0.017091118 0.013471843 -2.9746585 0 28100 -2.9746585 -2.9746585 0.00019317168 0.00068321477 0.0005853262 -0.00068902591 -2.9746585 0 28200 -2.9746585 -2.9746585 -8.3189139e-05 -0.00019307954 -0.00048126081 0.00042477293 -2.9746585 0 28223 -2.9746585 -2.9746585 -0.00020057312 -0.00014585946 -3.0715783e-05 -0.00042514411 -2.9746585 0 Loop time of 5.34848 on 1 procs for 663 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 = -2.97451282252 -2.9746585429 -2.9746585429 Force two-norm initial, final = 0.0246818 7.06038e-07 Force max component initial, final = 0.0239075 5.85117e-07 Final line search alpha, max atom move = 1 5.85117e-07 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1796 | 5.1796 | 5.1796 | 0.0 | 96.84 Neigh | 0.0045938 | 0.0045938 | 0.0045938 | 0.0 | 0.09 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 0.76 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.02 Other | | 0.1221 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28223 -2.9762801 -2.9762801 -6.3443599 0.57353413 0.053094872 -19.659709 -2.9762801 0 28300 -2.9764623 -2.9764623 0.20106524 -0.53092922 0.47340321 0.66072173 -2.9764623 0 28400 -2.9764693 -2.9764693 0.27901566 0.32499819 0.33949067 0.17255812 -2.9764693 0 28500 -2.9764707 -2.9764707 0.30264285 0.25866448 0.21896219 0.43030187 -2.9764707 0 28600 -2.9764713 -2.9764713 0.019815477 0.056731857 0.030084059 -0.027369486 -2.9764713 0 28700 -2.9764713 -2.9764713 -1.4127588e-05 -0.0063760646 -0.00033589951 0.0066695813 -2.9764713 0 28800 -2.9764713 -2.9764713 -0.0002740724 -0.00022120044 -0.0008505837 0.00024956694 -2.9764713 0 28900 -2.9764713 -2.9764713 -4.0574374e-06 -1.1906554e-05 -2.4699841e-05 2.4434083e-05 -2.9764713 0 28934 -2.9764713 -2.9764713 -4.2240227e-09 -1.7035663e-07 5.4052915e-08 1.0363164e-07 -2.9764713 0 Loop time of 7.15966 on 1 procs for 711 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97628011943 -2.97647132888 -2.97647132888 Force two-norm initial, final = 0.0279253 2.42878e-09 Force max component initial, final = 0.0270443 4.52171e-10 Final line search alpha, max atom move = 0.5 2.26085e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9422 | 6.9422 | 6.9422 | 0.0 | 96.96 Neigh | 0.004688 | 0.004688 | 0.004688 | 0.0 | 0.07 Comm | 0.062738 | 0.062738 | 0.062738 | 0.0 | 0.88 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 Other | | 0.1483 | | | 2.07 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: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28934 -2.9783118 -2.9783118 -7.1088807 0.20740851 0.17779645 -21.711847 -2.9783118 0 29000 -2.9785445 -2.9785445 0.80826659 -0.57716342 2.1102829 0.8916803 -2.9785445 0 29100 -2.9785517 -2.9785517 -0.098036622 -0.12828557 -0.2106786 0.044854309 -2.9785517 0 29200 -2.9785518 -2.9785518 0.0077290097 -0.026011014 0.069385334 -0.020187291 -2.9785518 0 29300 -2.9785519 -2.9785519 -0.0035246334 -0.0017637677 -0.00033724796 -0.0084728844 -2.9785519 0 29400 -2.9785519 -2.9785519 -0.00084379482 -0.0084533221 -0.0037749485 0.0096968862 -2.9785519 0 29500 -2.9785519 -2.9785519 2.869885e-06 3.2375126e-06 2.8064185e-06 2.5657239e-06 -2.9785519 0 29600 -2.9785519 -2.9785519 -3.2341615e-07 -1.3598703e-07 4.294478e-08 -8.772062e-07 -2.9785519 0 29650 -2.9785519 -2.9785519 -2.0618479e-09 -1.0415434e-08 2.806822e-09 1.4230681e-09 -2.9785519 0 Loop time of 5.29749 on 1 procs for 716 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97831178192 -2.97855186523 -2.97855186523 Force two-norm initial, final = 0.0308399 2.13795e-11 Force max component initial, final = 0.0298511 1.43101e-11 Final line search alpha, max atom move = 0.5 7.15505e-12 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1228 | 5.1228 | 5.1228 | 0.0 | 96.70 Neigh | 0.0051999 | 0.0051999 | 0.0051999 | 0.0 | 0.10 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 0.88 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.03 Other | | 0.121 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29650 -2.9805925 -2.9805925 -7.772263 -0.35918426 0.39360377 -23.351209 -2.9805925 0 29700 -2.980864 -2.980864 -1.9981035 -0.47845167 -1.7965404 -3.7193184 -2.980864 0 29800 -2.9808763 -2.9808763 -0.1857275 -0.33673563 -0.040177919 -0.18026895 -2.9808763 0 29900 -2.9808764 -2.9808764 0.063787712 0.086694002 0.038003559 0.066665574 -2.9808764 0 30000 -2.9808764 -2.9808764 -0.00032033832 -0.0014765603 0.00076289895 -0.00024735365 -2.9808764 0 30100 -2.9808764 -2.9808764 -7.9396649e-05 -5.3735135e-05 -0.0005678103 0.00038335549 -2.9808764 0 30200 -2.9808764 -2.9808764 9.5495598e-05 0.00018420552 0.00011596234 -1.3681067e-05 -2.9808764 0 30235 -2.9808764 -2.9808764 -5.7960039e-05 -7.4450264e-05 -0.00013534419 3.5914336e-05 -2.9808764 0 Loop time of 4.97486 on 1 procs for 585 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 = -2.98059250223 -2.98087643034 -2.98087643034 Force two-norm initial, final = 0.033187 2.20838e-07 Force max component initial, final = 0.0320859 1.85865e-07 Final line search alpha, max atom move = 1 1.85865e-07 Iterations, force evaluations = 585 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.802 | 4.802 | 4.802 | 0.0 | 96.52 Neigh | 0.0054898 | 0.0054898 | 0.0054898 | 0.0 | 0.11 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 0.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.1299 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30235 -2.9830663 -2.9830663 -8.2203651 -1.1653348 0.74578133 -24.241542 -2.9830663 0 30300 -2.9833636 -2.9833636 1.5351667 2.444654 -0.18529855 2.3461446 -2.9833636 0 30400 -2.9833761 -2.9833761 0.19236031 0.0061019518 0.23478314 0.33619583 -2.9833761 0 30500 -2.9833783 -2.9833783 -0.19915538 -0.17448715 -0.1384875 -0.28449148 -2.9833783 0 30600 -2.9833791 -2.9833791 0.07310349 0.1062804 0.069069569 0.043960496 -2.9833791 0 30700 -2.9833791 -2.9833791 0.0043537774 0.0042648523 0.0036899381 0.0051065417 -2.9833791 0 30800 -2.9833791 -2.9833791 -0.00011787809 -0.00015512628 -9.5116037e-05 -0.00010339196 -2.9833791 0 30900 -2.9833791 -2.9833791 7.8516105e-05 9.3331528e-05 3.1932894e-05 0.00011028389 -2.9833791 0 30942 -2.9833791 -2.9833791 -1.9560568e-08 8.4935992e-08 -8.4549111e-08 -5.9068585e-08 -2.9833791 0 Loop time of 5.77694 on 1 procs for 707 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98306631511 -2.98337914719 -2.98337914719 Force two-norm initial, final = 0.0345133 1.76003e-09 Force max component initial, final = 0.0332882 3.97718e-10 Final line search alpha, max atom move = 0.5 1.98859e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5524 | 5.5524 | 5.5524 | 0.0 | 96.11 Neigh | 0.036147 | 0.036147 | 0.036147 | 0.0 | 0.63 Comm | 0.044566 | 0.044566 | 0.044566 | 0.0 | 0.77 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.02 Other | | 0.1421 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30942 -2.9856134 -2.9856134 -8.2751572 -2.2139485 1.3098712 -23.921394 -2.9856134 0 31000 -2.9859179 -2.9859179 -0.1711174 0.91722378 -1.8273961 0.39682012 -2.9859179 0 31100 -2.9859236 -2.9859236 0.24397702 0.27682501 0.18388088 0.27122517 -2.9859236 0 31200 -2.9859242 -2.9859242 0.026557093 0.016625948 0.12378501 -0.060739675 -2.9859242 0 31300 -2.9859244 -2.9859244 0.089556784 0.10467265 0.21997951 -0.05598181 -2.9859244 0 31400 -2.9859244 -2.9859244 0.0014386098 5.6296241e-06 0.0062678201 -0.0019576203 -2.9859244 0 31500 -2.9859244 -2.9859244 0.00033127092 0.0004983915 0.0015589104 -0.0010634891 -2.9859244 0 31506 -2.9859244 -2.9859244 0.00013390983 0.00038909196 -8.7634924e-05 0.00010027245 -2.9859244 0 Loop time of 4.21546 on 1 procs for 564 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 = -2.98561343177 -2.98592444954 -2.98592444954 Force two-norm initial, final = 0.0342091 7.83727e-07 Force max component initial, final = 0.0328277 5.33572e-07 Final line search alpha, max atom move = 1 5.33572e-07 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0391 | 4.0391 | 4.0391 | 0.0 | 95.82 Neigh | 0.010104 | 0.010104 | 0.010104 | 0.0 | 0.24 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 1.19 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.02 Other | | 0.1148 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31506 -2.988032 -2.988032 -7.712424 -3.4513775 2.1480761 -21.833971 -2.988032 0 31600 -2.9882812 -2.9882812 1.2215502 1.4348601 1.3587412 0.87104918 -2.9882812 0 31700 -2.9882935 -2.9882935 -0.56728798 -0.23597342 -0.39469757 -1.071193 -2.9882935 0 31800 -2.9882955 -2.9882955 0.25355423 0.22256696 0.3388724 0.19922334 -2.9882955 0 31900 -2.9882961 -2.9882961 0.12522879 0.21275342 0.19007624 -0.027143285 -2.9882961 0 32000 -2.9882962 -2.9882962 -0.00014087495 -0.0014011104 -0.0041382229 0.0051167084 -2.9882962 0 32100 -2.9882962 -2.9882962 -0.00014085811 -0.00012468996 -0.00016715088 -0.0001307335 -2.9882962 0 32200 -2.9882962 -2.9882962 2.1152229e-06 3.4918789e-06 5.6932137e-06 -2.8394239e-06 -2.9882962 0 32213 -2.9882962 -2.9882962 -3.9032677e-08 1.6854439e-08 -1.1386331e-07 -2.008916e-08 -2.9882962 0 Loop time of 5.13054 on 1 procs for 707 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98803201402 -2.9882961642 -2.9882961642 Force two-norm initial, final = 0.031575 5.22299e-09 Force max component initial, final = 0.0299447 1.06905e-09 Final line search alpha, max atom move = 0.5 5.34526e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.948 | 4.948 | 4.948 | 0.0 | 96.44 Neigh | 0.0091507 | 0.0091507 | 0.0091507 | 0.0 | 0.18 Comm | 0.043426 | 0.043426 | 0.043426 | 0.0 | 0.85 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.02 Other | | 0.1285 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32213 -2.9900412 -2.9900412 -6.4324541 -4.7361741 3.1246029 -17.685791 -2.9900412 0 32300 -2.9902068 -2.9902068 -0.055161453 1.1559564 -0.67504403 -0.64639672 -2.9902068 0 32400 -2.9902125 -2.9902125 -0.15318381 -0.32559398 -0.10088388 -0.033073585 -2.9902125 0 32500 -2.9902128 -2.9902128 0.001320954 0.027566862 0.03308497 -0.05668897 -2.9902128 0 32600 -2.9902129 -2.9902129 0.011434579 0.02123346 -0.0018467218 0.014917 -2.9902129 0 32700 -2.9902129 -2.9902129 -0.014067932 -0.0034856628 -0.019945847 -0.018772286 -2.9902129 0 32800 -2.9902129 -2.9902129 0.0040179094 0.0050505693 0.0017802913 0.0052228676 -2.9902129 0 32900 -2.9902129 -2.9902129 -0.0015604388 -0.0010905547 -0.0015792751 -0.0020114866 -2.9902129 0 33000 -2.9902129 -2.9902129 -0.00012944847 -0.00097773656 0.00058037372 9.0174198e-06 -2.9902129 0 33100 -2.9902129 -2.9902129 0.00023291282 0.0002722507 2.4975339e-05 0.00040151242 -2.9902129 0 33200 -2.9902129 -2.9902129 -4.4115413e-06 -2.8148035e-06 -8.4716317e-06 -1.9481887e-06 -2.9902129 0 33268 -2.9902129 -2.9902129 2.7006842e-07 9.5889655e-07 -4.6477197e-07 3.1608066e-07 -2.9902129 0 Loop time of 9.3278 on 1 procs for 1055 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99004119056 -2.99021288153 -2.99021288153 Force two-norm initial, final = 0.0263519 1.73673e-09 Force max component initial, final = 0.0242424 1.31387e-09 Final line search alpha, max atom move = 0.5 6.56935e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0143 | 9.0143 | 9.0143 | 0.0 | 96.64 Neigh | 0.0058284 | 0.0058284 | 0.0058284 | 0.0 | 0.06 Comm | 0.066609 | 0.066609 | 0.066609 | 0.0 | 0.71 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.02 Other | | 0.2386 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33268 -2.991347 -2.991347 -4.4066237 -6.2134694 4.4446229 -11.451025 -2.991347 0 33300 -2.9914077 -2.9914077 -0.54882321 -1.1184996 0.21137819 -0.73934819 -2.9914077 0 33400 -2.9914154 -2.9914154 -0.33519161 -0.91637808 -0.023219775 -0.065976982 -2.9914154 0 33500 -2.9914164 -2.9914164 -0.054755238 -0.078254789 -0.071978065 -0.01403286 -2.9914164 0 33600 -2.9914165 -2.9914165 -0.037749767 -0.019890963 -0.071996931 -0.021361407 -2.9914165 0 33700 -2.9914165 -2.9914165 -0.0032653627 0.0025856005 -0.0036396423 -0.0087420464 -2.9914165 0 33800 -2.9914165 -2.9914165 -1.6027929e-05 -3.6438471e-05 -2.1744578e-05 1.0099261e-05 -2.9914165 0 33900 -2.9914165 -2.9914165 4.2803574e-06 4.5499992e-06 1.0690351e-06 7.2220378e-06 -2.9914165 0 33974 -2.9914165 -2.9914165 -2.6308168e-10 7.20385e-10 -1.4650805e-09 -4.4549594e-11 -2.9914165 0 Loop time of 5.41487 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9913470056 -2.99141647318 -2.99141647318 Force two-norm initial, final = 0.0193618 9.56602e-12 Force max component initial, final = 0.0156895 2.00635e-12 Final line search alpha, max atom move = 0.5 1.00317e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2192 | 5.2192 | 5.2192 | 0.0 | 96.39 Neigh | 0.0088251 | 0.0088251 | 0.0088251 | 0.0 | 0.16 Comm | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.88 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.03 Other | | 0.1376 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 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 : 33974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33974 -2.991791 -2.991791 -1.3378034 -6.1967377 5.7713529 -3.5880253 -2.991791 0 34000 -2.9917993 -2.9917993 0.092490821 0.48372925 -0.15777196 -0.04848483 -2.9917993 0 34100 -2.9917998 -2.9917998 -0.036564633 0.062550964 -0.13114447 -0.041100396 -2.9917998 0 34200 -2.9917999 -2.9917999 -0.031489646 -0.014380626 -0.048715532 -0.031372781 -2.9917999 0 34300 -2.9917999 -2.9917999 -0.0021470968 0.0048457792 -0.011329671 4.2601228e-05 -2.9917999 0 34400 -2.9917999 -2.9917999 0.00069034854 -0.0054933251 0.0055457751 0.0020185956 -2.9917999 0 34500 -2.9917999 -2.9917999 -0.00029665391 0.0018917996 -0.0027677758 -1.398552e-05 -2.9917999 0 34600 -2.9917999 -2.9917999 0.00021128278 0.00041969215 0.00026298455 -4.8828351e-05 -2.9917999 0 34700 -2.9917999 -2.9917999 -1.5326956e-05 -2.9447446e-05 -2.2165539e-05 5.6321185e-06 -2.9917999 0 34800 -2.9917999 -2.9917999 3.1235006e-05 2.1417936e-05 -6.9245062e-06 7.9211588e-05 -2.9917999 0 34900 -2.9917999 -2.9917999 2.137929e-06 3.7140886e-06 3.6331509e-06 -9.3345244e-07 -2.9917999 0 35000 -2.9917999 -2.9917999 -4.9785378e-08 2.3784688e-07 2.8017821e-08 -4.1522084e-07 -2.9917999 0 35031 -2.9917999 -2.9917999 -1.8121176e-09 -6.325902e-10 -2.9942902e-09 -1.8094723e-09 -2.9917999 0 Loop time of 8.69855 on 1 procs for 1057 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99179096777 -2.99179986477 -2.99179986477 Force two-norm initial, final = 0.0126773 1.11926e-10 Force max component initial, final = 0.00848816 2.54877e-11 Final line search alpha, max atom move = 0.5 1.27439e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4349 | 8.4349 | 8.4349 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083844 | 0.083844 | 0.083844 | 0.0 | 0.96 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.02 Other | | 0.1773 | | | 2.04 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35031 -2.991677 -2.991677 0.43940624 0.082471401 0.066836191 1.1689111 -2.991677 0 35100 -2.9916777 -2.9916777 -0.01286611 -0.0487132 -0.034247448 0.044362319 -2.9916777 0 35200 -2.9916777 -2.9916777 -0.04621546 -0.070489889 -0.058329324 -0.0098271682 -2.9916777 0 35300 -2.9916777 -2.9916777 -0.0044853373 -0.003861803 -0.0032200715 -0.0063741374 -2.9916777 0 35390 -2.9916777 -2.9916777 1.7735909e-05 -2.9743067e-05 8.8294451e-05 -5.3436579e-06 -2.9916777 0 Loop time of 3.12544 on 1 procs for 359 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99167703841 -2.99167773463 -2.99167773463 Force two-norm initial, final = 0.00167311 9.22864e-07 Force max component initial, final = 0.00160103 1.40309e-07 Final line search alpha, max atom move = 0.5 7.01543e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0281 | 3.0281 | 3.0281 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.07306 | | | 2.34 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35390 -2.9913075 -2.9913075 1.3429918 -5.9081715 6.4039461 3.5332008 -2.9913075 0 35400 -2.9913147 -2.9913147 -0.41943509 -0.27539774 -0.81215559 -0.17075194 -2.9913147 0 35500 -2.9913159 -2.9913159 -0.017951079 -0.041753714 0.07846957 -0.090569094 -2.9913159 0 35600 -2.9913159 -2.9913159 0.00999194 0.013027262 1.3978421e-05 0.016934579 -2.9913159 0 35700 -2.9913159 -2.9913159 -0.0032342646 -0.0054083075 -0.0021643293 -0.0021301571 -2.9913159 0 35745 -2.9913159 -2.9913159 1.2083746e-07 1.7748955e-06 -1.0650758e-06 -3.4730727e-07 -2.9913159 0 Loop time of 2.91027 on 1 procs for 355 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9913075251 -2.99131592869 -2.99131592869 Force two-norm initial, final = 0.0129541 1.3934e-07 Force max component initial, final = 0.00877153 3.31715e-08 Final line search alpha, max atom move = 0.5 1.65858e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8259 | 2.8259 | 2.8259 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.06051 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35745 -2.9904679 -2.9904679 3.316696 -5.0252667 6.5993294 8.3760251 -2.9904679 0 35800 -2.9905004 -2.9905004 0.017556495 0.58845572 -0.4517159 -0.084070329 -2.9905004 0 35900 -2.990502 -2.990502 -0.072022848 -0.095805733 -0.10678458 -0.013478236 -2.990502 0 36000 -2.9905021 -2.9905021 -0.026927645 -0.011371202 -0.011489417 -0.057922317 -2.9905021 0 36100 -2.9905021 -2.9905021 0.0073391376 0.023560332 -0.01703454 0.015491621 -2.9905021 0 36200 -2.9905021 -2.9905021 -0.0017369936 -0.0056084585 -0.0022091909 0.0026066687 -2.9905021 0 36300 -2.9905021 -2.9905021 -0.0027558479 -0.0030143869 -0.0027088234 -0.0025443334 -2.9905021 0 36400 -2.9905021 -2.9905021 2.5506343e-05 0.00027560175 9.7680985e-05 -0.0002967637 -2.9905021 0 36427 -2.9905021 -2.9905021 4.4482043e-05 0.00010655894 0.00015727899 -0.00013039181 -2.9905021 0 Loop time of 5.43864 on 1 procs for 682 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 = -2.99046791868 -2.99050207691 -2.99050207691 Force two-norm initial, final = 0.0164658 4.27353e-07 Force max component initial, final = 0.0114736 2.1544e-07 Final line search alpha, max atom move = 1 2.1544e-07 Iterations, force evaluations = 682 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2576 | 5.2576 | 5.2576 | 0.0 | 96.67 Neigh | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 0.08 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 0.81 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.02 Other | | 0.1312 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36427 -2.9894467 -2.9894467 4.1045141 -4.330883 6.03527 10.609155 -2.9894467 0 36500 -2.9894956 -2.9894956 -0.47551408 -0.14449998 0.010265455 -1.2923077 -2.9894956 0 36600 -2.9894978 -2.9894978 0.25151303 0.41814641 0.11755119 0.21884148 -2.9894978 0 36700 -2.989498 -2.989498 0.0038590625 -0.00943346 -0.022115372 0.04312602 -2.989498 0 36800 -2.989498 -2.989498 0.00026881061 -0.0084383281 0.01339891 -0.0041541501 -2.989498 0 36900 -2.989498 -2.989498 -0.00031137856 0.0017937784 0.00069870232 -0.0034266164 -2.989498 0 37000 -2.989498 -2.989498 1.5529172e-05 0.00099945026 -0.0016649491 0.00071208637 -2.989498 0 37100 -2.989498 -2.989498 0.00046746572 -0.00054381005 0.0015505208 0.00039568638 -2.989498 0 37133 -2.989498 -2.989498 2.1673575e-07 8.6913275e-07 -7.4561608e-07 5.2669059e-07 -2.989498 0 Loop time of 6.15044 on 1 procs for 706 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98944670029 -2.98949800754 -2.98949800754 Force two-norm initial, final = 0.0181946 1.36161e-07 Force max component initial, final = 0.0145352 2.9524e-08 Final line search alpha, max atom move = 0.5 1.4762e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9095 | 5.9095 | 5.9095 | 0.0 | 96.08 Neigh | 0.004746 | 0.004746 | 0.004746 | 0.0 | 0.08 Comm | 0.086544 | 0.086544 | 0.086544 | 0.0 | 1.41 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.02 Other | | 0.148 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37133 -2.9884459 -2.9884459 3.8707362 -3.5741055 4.9559275 10.230387 -2.9884459 0 37200 -2.9884942 -2.9884942 -0.72147805 -0.79517073 -0.53070126 -0.83856216 -2.9884942 0 37300 -2.9884955 -2.9884955 -0.016675525 -0.026297807 -0.022435818 -0.0012929499 -2.9884955 0 37400 -2.9884955 -2.9884955 0.024526903 0.012222187 0.016209196 0.045149324 -2.9884955 0 37500 -2.9884955 -2.9884955 6.6995448e-06 0.00097079767 0.00070629952 -0.0016569986 -2.9884955 0 37600 -2.9884955 -2.9884955 3.0778198e-05 -4.3818347e-06 0.00011525329 -1.8536857e-05 -2.9884955 0 37700 -2.9884955 -2.9884955 1.206008e-05 1.5554767e-05 7.2137894e-06 1.3411683e-05 -2.9884955 0 37800 -2.9884955 -2.9884955 1.1089238e-07 1.7509483e-07 1.420565e-08 1.4337666e-07 -2.9884955 0 37848 -2.9884955 -2.9884955 -2.5896409e-11 -3.6940832e-09 -2.7178006e-09 6.3341946e-09 -2.9884955 0 Loop time of 6.73086 on 1 procs for 715 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98844587422 -2.98849552312 -2.98849552312 Force two-norm initial, final = 0.016813 1.14197e-11 Force max component initial, final = 0.0140195 8.67981e-12 Final line search alpha, max atom move = 0.5 4.33991e-12 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.536 | 6.536 | 6.536 | 0.0 | 97.11 Neigh | 0.0046489 | 0.0046489 | 0.0046489 | 0.0 | 0.07 Comm | 0.064626 | 0.064626 | 0.064626 | 0.0 | 0.96 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.03 Other | | 0.1235 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37848 -2.9875839 -2.9875839 3.4378098 -2.6931715 3.9807152 9.0258858 -2.9875839 0 37900 -2.9876201 -2.9876201 -0.39065357 -0.31001098 -1.0955904 0.23364069 -2.9876201 0 38000 -2.9876218 -2.9876218 -0.018976916 0.014030508 -0.028886745 -0.042074512 -2.9876218 0 38100 -2.9876218 -2.9876218 -0.0076636306 -0.012280255 0.0092891679 -0.019999805 -2.9876218 0 38200 -2.9876218 -2.9876218 -0.00037097589 -0.00096092128 -0.00030376489 0.00015175851 -2.9876218 0 38300 -2.9876218 -2.9876218 -2.5109463e-05 -8.5390619e-05 2.2432225e-05 -1.2369995e-05 -2.9876218 0 38400 -2.9876218 -2.9876218 9.1723481e-06 -1.1718942e-05 3.5763277e-05 3.4727095e-06 -2.9876218 0 38500 -2.9876218 -2.9876218 -3.6994876e-07 -1.6174908e-06 -3.2456286e-07 8.322074e-07 -2.9876218 0 38600 -2.9876218 -2.9876218 1.0620422e-08 -1.9494486e-08 1.1169664e-07 -6.0340886e-08 -2.9876218 0 38700 -2.9876218 -2.9876218 -6.7539714e-09 1.6811678e-08 8.0968067e-08 -1.1804166e-07 -2.9876218 0 38800 -2.9876218 -2.9876218 -2.3821136e-09 1.7481315e-09 -1.8151585e-09 -7.0793138e-09 -2.9876218 0 38831 -2.9876218 -2.9876218 -3.6104033e-10 -5.7455573e-10 -1.0557555e-09 5.4719022e-10 -2.9876218 0 Loop time of 7.96981 on 1 procs for 983 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98758393726 -2.9876218132 -2.9876218132 Force two-norm initial, final = 0.0144423 2.16286e-12 Force max component initial, final = 0.0123716 1.44731e-12 Final line search alpha, max atom move = 1 1.44731e-12 Iterations, force evaluations = 983 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7187 | 7.7187 | 7.7187 | 0.0 | 96.85 Neigh | 0.0044441 | 0.0044441 | 0.0044441 | 0.0 | 0.06 Comm | 0.072085 | 0.072085 | 0.072085 | 0.0 | 0.90 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.03 Other | | 0.1721 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38831 -2.9869279 -2.9869279 2.6689766 -1.7386941 2.8249476 6.9206763 -2.9869279 0 38900 -2.9869502 -2.9869502 -0.061262393 -0.08190506 -0.064849817 -0.037032302 -2.9869502 0 39000 -2.9869503 -2.9869503 0.015823994 0.0093749833 0.018294963 0.019802035 -2.9869503 0 39100 -2.9869503 -2.9869503 -0.01144919 -0.0058292851 -0.012859872 -0.015658412 -2.9869503 0 39192 -2.9869503 -2.9869503 -5.9059574e-05 -6.3735886e-05 -4.4818317e-05 -6.8624518e-05 -2.9869503 0 Loop time of 3.35454 on 1 procs for 361 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98692792548 -2.98695032741 -2.98695032741 Force two-norm initial, final = 0.0108531 2.11537e-07 Force max component initial, final = 0.00948795 9.40791e-08 Final line search alpha, max atom move = 0.5 4.70396e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2627 | 3.2627 | 3.2627 | 0.0 | 97.26 Neigh | 0.004282 | 0.004282 | 0.004282 | 0.0 | 0.13 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 0.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.02 Other | | 0.06171 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39192 -2.9865124 -2.9865124 1.6172153 -1.2472287 1.7197234 4.3791514 -2.9865124 0 39200 -2.9865189 -2.9865189 0.40832864 1.740496 -0.60629247 0.090782376 -2.9865189 0 39300 -2.9865215 -2.9865215 0.032097789 0.016125688 0.065371482 0.014796196 -2.9865215 0 39400 -2.9865215 -2.9865215 0.00085120884 -0.00029496115 4.7759588e-05 0.0028008281 -2.9865215 0 39500 -2.9865215 -2.9865215 2.0616601e-06 2.3583971e-05 -1.6460789e-05 -9.3820143e-07 -2.9865215 0 39560 -2.9865215 -2.9865215 -2.2154137e-06 -7.0937762e-07 -7.1407027e-06 1.2038392e-06 -2.9865215 0 Loop time of 2.87474 on 1 procs for 368 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98651240658 -2.98652152574 -2.98652152574 Force two-norm initial, final = 0.00688397 1.12478e-08 Force max component initial, final = 0.00600458 9.79195e-09 Final line search alpha, max atom move = 0.5 4.89597e-09 Iterations, force evaluations = 368 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7766 | 2.7766 | 2.7766 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 0.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.03 Other | | 0.07375 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39560 -2.9863518 -2.9863518 0.65076712 -0.43811615 0.66620952 1.724208 -2.9863518 0 39600 -2.9863532 -2.9863532 -0.0052477218 -0.001247037 0.0051985962 -0.019694725 -2.9863532 0 39700 -2.9863532 -2.9863532 -0.001864739 0.0013027339 0.0043949078 -0.011291859 -2.9863532 0 39800 -2.9863532 -2.9863532 6.5821686e-06 1.3628138e-05 1.0484478e-05 -4.3661098e-06 -2.9863532 0 39828 -2.9863532 -2.9863532 2.7345282e-08 4.3925409e-06 -5.2905679e-06 9.8006284e-07 -2.9863532 0 Loop time of 2.18082 on 1 procs for 268 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98635178202 -2.98635322227 -2.98635322227 Force two-norm initial, final = 0.00268893 1.23663e-08 Force max component initial, final = 0.00236442 7.25526e-09 Final line search alpha, max atom move = 0.5 3.62763e-09 Iterations, force evaluations = 268 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1199 | 2.1199 | 2.1199 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 0.74 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.02 Other | | 0.04435 | | | 2.03 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: 52212 ave 52212 max 52212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52212 Ave neighs/atom = 450.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39828 -2.9864515 -2.9864515 -0.43087817 0.10589016 -0.39676681 -1.0017578 -2.9864515 0 39900 -2.986452 -2.986452 -0.0022769045 -0.10085057 0.029837847 0.064182012 -2.986452 0 40000 -2.986452 -2.986452 -0.0026529663 -0.0035790886 -0.0019402674 -0.002439543 -2.986452 0 40100 -2.986452 -2.986452 -4.4563181e-06 5.3771686e-06 -6.6271396e-06 -1.2118983e-05 -2.986452 0 40183 -2.986452 -2.986452 3.2265356e-10 -1.2668521e-08 5.7128802e-09 7.9236019e-09 -2.986452 0 Loop time of 2.57304 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98645150423 -2.98645195858 -2.98645195858 Force two-norm initial, final = 0.00152854 1.19117e-09 Force max component initial, final = 0.00137378 2.09129e-10 Final line search alpha, max atom move = 0.5 1.04564e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4901 | 2.4901 | 2.4901 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 0.90 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.03 Other | | 0.05897 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40183 -2.9868089 -2.9868089 -1.2934057 1.0088527 -1.3588228 -3.5302471 -2.9868089 0 40200 -2.9868144 -2.9868144 -0.32585308 -0.9918241 0.38012012 -0.36585527 -2.9868144 0 40300 -2.986815 -2.986815 -0.034248211 -0.037603479 -0.027223693 -0.037917462 -2.986815 0 40400 -2.986815 -2.986815 0.001605409 0.0018630004 0.0016177082 0.0013355184 -2.986815 0 40500 -2.986815 -2.986815 -0.00011893246 -7.3168223e-05 -8.7994512e-05 -0.00019563464 -2.986815 0 40538 -2.986815 -2.986815 -2.8459524e-08 -2.3190293e-08 -5.9351713e-10 -6.1594761e-08 -2.986815 0 Loop time of 2.80645 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98680891905 -2.98681503166 -2.98681503166 Force two-norm initial, final = 0.00553436 5.52096e-09 Force max component initial, final = 0.00484113 1.11433e-09 Final line search alpha, max atom move = 0.5 5.57167e-10 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7236 | 2.7236 | 2.7236 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.82 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.05904 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40538 -2.9874112 -2.9874112 -2.2387291 1.6021731 -2.3698133 -5.9485473 -2.9874112 0 40600 -2.9874281 -2.9874281 -0.18879838 -0.24165865 -0.14377568 -0.18096081 -2.9874281 0 40700 -2.9874287 -2.9874287 -0.030890662 -0.033597409 -0.090463183 0.031388607 -2.9874287 0 40800 -2.9874287 -2.9874287 0.0034911073 -0.0056385955 0.00077617827 0.015335739 -2.9874287 0 40900 -2.9874287 -2.9874287 0.0047389572 0.010184927 -0.0040589865 0.0080909305 -2.9874287 0 41000 -2.9874287 -2.9874287 -0.00062586372 -0.0011268003 0.00043523895 -0.0011860298 -2.9874287 0 41100 -2.9874287 -2.9874287 9.136539e-06 -1.5417742e-07 1.5229726e-05 1.2334068e-05 -2.9874287 0 41200 -2.9874287 -2.9874287 -3.3520667e-06 -9.3663145e-07 -5.6428732e-06 -3.4766953e-06 -2.9874287 0 41243 -2.9874287 -2.9874287 2.7070091e-09 -1.6196389e-08 -7.3041269e-08 9.7358685e-08 -2.9874287 0 Loop time of 5.53628 on 1 procs for 705 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98741122158 -2.98742871395 -2.98742871395 Force two-norm initial, final = 0.0093276 1.7975e-10 Force max component initial, final = 0.00815675 1.33503e-10 Final line search alpha, max atom move = 0.5 6.67515e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3428 | 5.3428 | 5.3428 | 0.0 | 96.50 Neigh | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 0.04 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 1.07 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.02 Other | | 0.1301 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 41243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41243 -2.9882288 -2.9882288 -3.0225421 2.2161698 -3.3355702 -7.948226 -2.9882288 0 41300 -2.9882588 -2.9882588 0.26491508 -0.21965398 0.3322161 0.68218313 -2.9882588 0 41400 -2.9882605 -2.9882605 -0.23946961 -0.29241892 -0.33944591 -0.086543992 -2.9882605 0 41500 -2.9882606 -2.9882606 -0.039979802 -0.028294498 -0.053515363 -0.038129545 -2.9882606 0 41600 -2.9882606 -2.9882606 -0.0029168905 -0.0033146153 -0.0027394288 -0.0026966273 -2.9882606 0 41700 -2.9882606 -2.9882606 0.0016845569 0.0019210213 0.0015576943 0.0015749551 -2.9882606 0 41800 -2.9882606 -2.9882606 -7.5525505e-05 -4.3312642e-05 -6.9769399e-05 -0.00011349447 -2.9882606 0 41900 -2.9882606 -2.9882606 2.8433147e-07 1.7090941e-07 -3.1942099e-08 7.1402709e-07 -2.9882606 0 41965 -2.9882606 -2.9882606 3.6744886e-08 4.4350168e-08 2.9427077e-08 3.6457413e-08 -2.9882606 0 Loop time of 5.89257 on 1 procs for 722 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98822875559 -2.98826064335 -2.98826064335 Force two-norm initial, final = 0.0125721 9.75601e-11 Force max component initial, final = 0.0108972 6.07887e-11 Final line search alpha, max atom move = 0.5 3.03943e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7019 | 5.7019 | 5.7019 | 0.0 | 96.76 Neigh | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.03 Comm | 0.047322 | 0.047322 | 0.047322 | 0.0 | 0.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.020015 | 0.020015 | 0.020015 | 0.0 | 0.34 Other | | 0.1214 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 41965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41965 -2.9892029 -2.9892029 -3.4757147 3.0214858 -4.235228 -9.2134018 -2.9892029 0 42000 -2.989244 -2.989244 0.063795062 -0.18355051 0.061279865 0.31365583 -2.989244 0 42100 -2.9892472 -2.9892472 -0.11965004 0.049061854 -0.16561741 -0.24239457 -2.9892472 0 42200 -2.9892472 -2.9892472 -0.02504959 -0.038769294 0.016404953 -0.052784429 -2.9892472 0 42300 -2.9892473 -2.9892473 0.0026101542 -0.006113571 -0.0037960393 0.017740073 -2.9892473 0 42400 -2.9892473 -2.9892473 0.00015529241 -0.0010752272 0.0042649676 -0.0027238631 -2.9892473 0 42500 -2.9892473 -2.9892473 -0.00047911291 -0.00021508551 -0.00071471482 -0.0005075384 -2.9892473 0 42600 -2.9892473 -2.9892473 -3.292957e-05 -1.8489529e-05 -5.026916e-05 -3.003002e-05 -2.9892473 0 42669 -2.9892473 -2.9892473 1.4889486e-06 -7.5555827e-07 -5.4050739e-06 1.0627478e-05 -2.9892473 0 Loop time of 4.72986 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98920291692 -2.98924725328 -2.98924725328 Force two-norm initial, final = 0.0149346 1.98778e-08 Force max component initial, final = 0.0126294 1.45684e-08 Final line search alpha, max atom move = 0.5 7.28421e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5789 | 4.5789 | 4.5789 | 0.0 | 96.81 Neigh | 0.0035887 | 0.0035887 | 0.0035887 | 0.0 | 0.08 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 0.84 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.03 Other | | 0.106 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42669 -2.9902301 -2.9902301 -3.5985687 3.8244149 -5.0828064 -9.5373145 -2.9902301 0 42700 -2.9902747 -2.9902747 0.62783637 0.79185153 0.37801809 0.71363948 -2.9902747 0 42800 -2.9902785 -2.9902785 0.070553459 0.13685978 -0.10367954 0.17848013 -2.9902785 0 42900 -2.9902786 -2.9902786 0.0049790688 0.024093629 0.033816517 -0.042972939 -2.9902786 0 43000 -2.9902787 -2.9902787 -0.0050998141 -0.0024498993 -0.0059486198 -0.0069009233 -2.9902787 0 43100 -2.9902787 -2.9902787 0.0019914797 0.0042132766 0.0013373936 0.00042376886 -2.9902787 0 43200 -2.9902787 -2.9902787 5.3126924e-05 -0.00026791197 0.00063126032 -0.00020396758 -2.9902787 0 43300 -2.9902787 -2.9902787 -5.0361155e-05 -9.8869993e-05 3.2893377e-05 -8.5106851e-05 -2.9902787 0 43376 -2.9902787 -2.9902787 2.1596122e-08 5.3696878e-07 1.1694971e-07 -5.8913013e-07 -2.9902787 0 Loop time of 4.86746 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99023010153 -2.99027866605 -2.99027866605 Force two-norm initial, final = 0.0161437 1.18047e-08 Force max component initial, final = 0.0130705 2.40911e-09 Final line search alpha, max atom move = 0.5 1.20456e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7106 | 4.7106 | 4.7106 | 0.0 | 96.78 Neigh | 0.0067754 | 0.0067754 | 0.0067754 | 0.0 | 0.14 Comm | 0.040283 | 0.040283 | 0.040283 | 0.0 | 0.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.02 Other | | 0.1085 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43376 -2.9911427 -2.9911427 -3.297502 4.5599754 -5.780475 -8.6720064 -2.9911427 0 43400 -2.9911765 -2.9911765 0.68388158 0.99551987 0.6246007 0.43152416 -2.9911765 0 43500 -2.9911808 -2.9911808 -0.008386838 -0.21727429 0.1179007 0.074213073 -2.9911808 0 43600 -2.9911813 -2.9911813 0.0041268452 0.021164113 0.07219367 -0.080977247 -2.9911813 0 43700 -2.9911814 -2.9911814 -0.0018472026 0.035159317 -0.040248101 -0.00045282373 -2.9911814 0 43800 -2.9911814 -2.9911814 0.009759878 0.042395704 -0.002608331 -0.010507739 -2.9911814 0 43900 -2.9911814 -2.9911814 -0.00089479579 -0.0011608812 -0.00084531513 -0.00067819102 -2.9911814 0 44000 -2.9911814 -2.9911814 8.3828487e-05 0.00010489766 2.2232601e-05 0.0001243552 -2.9911814 0 44082 -2.9911814 -2.9911814 2.185585e-09 3.4521113e-09 1.6056281e-09 1.4990156e-09 -2.9911814 0 Loop time of 4.77112 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99114269964 -2.99118139267 -2.99118139267 Force two-norm initial, final = 0.0159258 1.79285e-10 Force max component initial, final = 0.011882 4.05929e-11 Final line search alpha, max atom move = 0.5 2.02965e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6196 | 4.6196 | 4.6196 | 0.0 | 96.82 Neigh | 0.0045118 | 0.0045118 | 0.0045118 | 0.0 | 0.09 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 0.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.02 Other | | 0.106 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52324 ave 52324 max 52324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52324 Ave neighs/atom = 451.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44082 -2.9916942 -2.9916942 -1.8592003 5.483035 -6.1519766 -4.9086593 -2.9916942 0 44100 -2.9917072 -2.9917072 0.3177455 -0.19141714 0.95308528 0.19156837 -2.9917072 0 44200 -2.9917086 -2.9917086 -0.094888864 -0.36482304 0.15191172 -0.071755275 -2.9917086 0 44300 -2.9917088 -2.9917088 0.035372891 0.049859343 0.014175129 0.042084201 -2.9917088 0 44400 -2.9917088 -2.9917088 -0.0047923861 8.044668e-05 -0.0029185633 -0.011539042 -2.9917088 0 44500 -2.9917088 -2.9917088 0.00012830917 0.0023426414 -0.0029653742 0.0010076603 -2.9917088 0 44600 -2.9917088 -2.9917088 -0.0020199715 -0.0019834323 -0.005300244 0.0012237618 -2.9917088 0 44650 -2.9917088 -2.9917088 0.00010786388 0.0004049295 0.00015566364 -0.00023700151 -2.9917088 0 Loop time of 3.95794 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99169416686 -2.99170878824 -2.99170878824 Force two-norm initial, final = 0.0132817 7.41033e-07 Force max component initial, final = 0.00842753 5.54498e-07 Final line search alpha, max atom move = 1 5.54498e-07 Iterations, force evaluations = 568 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8378 | 3.8378 | 3.8378 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.03 Other | | 0.08713 | | | 2.20 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44650 -2.9915919 -2.9915919 0.42091025 6.1988673 -6.0435425 1.1074059 -2.9915919 0 44700 -2.9915947 -2.9915947 0.005421297 0.0094341548 -0.0033844298 0.010214166 -2.9915947 0 44790 -2.9915947 -2.9915947 -0.00014564721 -0.0001932705 0.0003264207 -0.00057009182 -2.9915947 0 Loop time of 0.967494 on 1 procs for 140 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 = -2.99159187742 -2.99159474329 -2.99159474329 Force two-norm initial, final = 0.011963 1.46292e-06 Force max component initial, final = 0.00849085 7.80873e-07 Final line search alpha, max atom move = 1 7.80873e-07 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93788 | 0.93788 | 0.93788 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080254 | 0.0080254 | 0.0080254 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Other | | 0.02134 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52342 ave 52342 max 52342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52342 Ave neighs/atom = 451.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44790 -2.990626 -2.990626 3.4687631 6.4651873 -5.3703224 9.3114245 -2.990626 0 44800 -2.9906614 -2.9906614 0.98960709 1.8531521 2.280065 -1.1643959 -2.9906614 0 44900 -2.9906688 -2.9906688 0.17721088 0.35468199 0.1892278 -0.012277148 -2.9906688 0 45000 -2.9906693 -2.9906693 -0.082445842 -0.089498686 -0.046977213 -0.11086163 -2.9906693 0 45100 -2.9906693 -2.9906693 0.041494849 0.042722785 0.044188197 0.037573565 -2.9906693 0 45200 -2.9906693 -2.9906693 0.00047349001 -0.012664444 -0.0016630609 0.015747975 -2.9906693 0 45300 -2.9906693 -2.9906693 -0.01820307 -0.0061810956 -0.021703121 -0.026724992 -2.9906693 0 45400 -2.9906693 -2.9906693 0.00043096533 0.0020077137 0.0013623595 -0.0020771772 -2.9906693 0 45500 -2.9906693 -2.9906693 1.7010845e-05 4.5418616e-05 3.8964618e-05 -3.3350701e-05 -2.9906693 0 45503 -2.9906693 -2.9906693 0.0001615634 -3.981506e-05 0.00011351245 0.00041099281 -2.9906693 0 Loop time of 4.91077 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99062598776 -2.99066934205 -2.99066934205 Force two-norm initial, final = 0.0175722 6.00003e-07 Force max component initial, final = 0.0127545 5.62931e-07 Final line search alpha, max atom move = 0.5 2.81465e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7584 | 4.7584 | 4.7584 | 0.0 | 96.90 Neigh | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.04 Comm | 0.039522 | 0.039522 | 0.039522 | 0.0 | 0.80 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Other | | 0.1094 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45503 -2.988818 -2.988818 6.6851868 6.0404473 -4.258937 18.27405 -2.988818 0 45600 -2.988967 -2.988967 0.11234767 0.1568389 0.10836443 0.071839695 -2.988967 0 45700 -2.9889674 -2.9889674 0.020408434 0.01861743 0.020426518 0.022181353 -2.9889674 0 45800 -2.9889674 -2.9889674 0.0030143325 0.0020555436 0.0042079079 0.0027795459 -2.9889674 0 45859 -2.9889674 -2.9889674 -2.3500954e-06 2.2676478e-07 -9.3324081e-06 2.0553571e-06 -2.9889674 0 Loop time of 2.44227 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98881804921 -2.98896740918 -2.98896740918 Force two-norm initial, final = 0.0279285 2.27322e-07 Force max component initial, final = 0.0250361 4.37919e-08 Final line search alpha, max atom move = 0.5 2.18959e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3579 | 2.3579 | 2.3579 | 0.0 | 96.55 Neigh | 0.0081773 | 0.0081773 | 0.0081773 | 0.0 | 0.33 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.05474 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45859 -2.9864418 -2.9864418 9.0364639 4.8623718 -3.0570706 25.304091 -2.9864418 0 45900 -2.9867042 -2.9867042 0.042936419 -0.20040733 0.17801896 0.15119763 -2.9867042 0 46000 -2.9867137 -2.9867137 -0.10063854 -0.019229858 0.029830198 -0.31251595 -2.9867137 0 46100 -2.9867138 -2.9867138 -0.086227906 -0.085054755 -0.11850638 -0.055122578 -2.9867138 0 46200 -2.9867138 -2.9867138 0.0013950916 0.00034751052 0.0009674405 0.0028703239 -2.9867138 0 46300 -2.9867138 -2.9867138 0.00046498233 0.0012954715 0.0012168572 -0.0011173817 -2.9867138 0 46400 -2.9867138 -2.9867138 4.7535069e-06 9.6971752e-07 -1.4925356e-06 1.4783339e-05 -2.9867138 0 46500 -2.9867138 -2.9867138 -3.2539907e-06 -5.1709167e-06 -4.9273031e-06 3.362477e-07 -2.9867138 0 46562 -2.9867138 -2.9867138 9.1545408e-09 -1.4328486e-07 -1.5733715e-07 3.2808563e-07 -2.9867138 0 Loop time of 4.79739 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98644176964 -2.98671376158 -2.98671376158 Force two-norm initial, final = 0.0368964 8.95079e-10 Force max component initial, final = 0.0346802 4.49597e-10 Final line search alpha, max atom move = 0.5 2.24798e-10 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.642 | 4.642 | 4.642 | 0.0 | 96.76 Neigh | 0.0070632 | 0.0070632 | 0.0070632 | 0.0 | 0.15 Comm | 0.039778 | 0.039778 | 0.039778 | 0.0 | 0.83 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.02 Other | | 0.1071 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 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 : 46562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46562 -2.9838436 -2.9838436 10.425815 3.472341 -1.9126955 29.7178 -2.9838436 0 46600 -2.9841827 -2.9841827 -0.68870719 -0.6007764 -1.9071314 0.44178627 -2.9841827 0 46700 -2.9841986 -2.9841986 0.15518857 0.42819226 -0.06973045 0.10710389 -2.9841986 0 46800 -2.9841989 -2.9841989 0.062787263 0.10140096 -0.0058861234 0.092846952 -2.9841989 0 46900 -2.9841989 -2.9841989 0.030066283 0.056269509 0.016554242 0.017375097 -2.9841989 0 47000 -2.9841989 -2.9841989 -0.00068331619 -0.0024915101 -0.00023500363 0.00067656512 -2.9841989 0 47100 -2.9841989 -2.9841989 -0.00063367342 -0.0011900396 -0.00058965763 -0.00012132308 -2.9841989 0 47200 -2.9841989 -2.9841989 -1.189207e-05 -3.4789966e-05 -1.1303493e-05 1.041725e-05 -2.9841989 0 47269 -2.9841989 -2.9841989 1.8005513e-08 -2.1534238e-07 2.8690389e-07 -1.7544978e-08 -2.9841989 0 Loop time of 4.74391 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98384360492 -2.98419890373 -2.98419890373 Force two-norm initial, final = 0.0426467 4.47366e-09 Force max component initial, final = 0.0407499 1.03032e-09 Final line search alpha, max atom move = 0.5 5.15161e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5886 | 4.5886 | 4.5886 | 0.0 | 96.73 Neigh | 0.0063322 | 0.0063322 | 0.0063322 | 0.0 | 0.13 Comm | 0.040392 | 0.040392 | 0.040392 | 0.0 | 0.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.03 Other | | 0.1072 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47269 -2.9812939 -2.9812939 10.598558 1.9491159 -1.1754769 31.022036 -2.9812939 0 47300 -2.9816464 -2.9816464 0.17370846 0.011247602 -0.022148697 0.53202649 -2.9816464 0 47400 -2.9816674 -2.9816674 0.18193951 0.13648592 0.1683489 0.24098372 -2.9816674 0 47500 -2.9816676 -2.9816676 0.026185709 -0.0033278059 0.028199144 0.053685788 -2.9816676 0 47600 -2.9816677 -2.9816677 -0.01383028 0.015198264 -0.058239957 0.0015508525 -2.9816677 0 47700 -2.9816677 -2.9816677 -0.022287672 -0.027063414 -0.031429478 -0.0083701221 -2.9816677 0 47800 -2.9816677 -2.9816677 -0.001225725 -0.0023863972 -0.0023404164 0.0010496386 -2.9816677 0 47900 -2.9816677 -2.9816677 -3.8122333e-06 -2.4527608e-05 -1.6917765e-05 3.0008674e-05 -2.9816677 0 47975 -2.9816677 -2.9816677 -1.582308e-09 -1.8713141e-06 2.0333255e-06 -1.6675836e-07 -2.9816677 0 Loop time of 4.84391 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98129390605 -2.98166771773 -2.98166771773 Force two-norm initial, final = 0.0442433 6.02795e-09 Force max component initial, final = 0.042564 2.79151e-09 Final line search alpha, max atom move = 0.5 1.39575e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6873 | 4.6873 | 4.6873 | 0.0 | 96.77 Neigh | 0.007895 | 0.007895 | 0.007895 | 0.0 | 0.16 Comm | 0.040034 | 0.040034 | 0.040034 | 0.0 | 0.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.02 Other | | 0.1074 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 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 : 47975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47975 -2.9789289 -2.9789289 10.117608 0.76378569 -0.64255779 30.231597 -2.9789289 0 48000 -2.979249 -2.979249 -0.073061571 -0.32619922 -0.089450953 0.19646546 -2.979249 0 48100 -2.9792762 -2.9792762 -0.10990175 -0.30401103 -0.02317435 -0.002519859 -2.9792762 0 48200 -2.9792765 -2.9792765 -0.009501625 -0.041086215 0.015441511 -0.0028601707 -2.9792765 0 48300 -2.9792766 -2.9792766 -0.0050840018 -0.022235334 -0.075701906 0.082685235 -2.9792766 0 48400 -2.9792766 -2.9792766 -0.00039427248 -0.0013616109 0.0026316098 -0.0024528164 -2.9792766 0 48500 -2.9792766 -2.9792766 -7.3554575e-05 -9.4695222e-05 -0.00011398186 -1.1986644e-05 -2.9792766 0 48600 -2.9792766 -2.9792766 -4.1260417e-07 -2.0077236e-07 -6.2581631e-07 -4.1122384e-07 -2.9792766 0 48659 -2.9792766 -2.9792766 -6.2495406e-07 -2.5461384e-07 -4.0318176e-07 -1.2170666e-06 -2.9792766 0 Loop time of 4.68033 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 = -2.97892889124 -2.97927657757 -2.97927657757 Force two-norm initial, final = 0.0430033 1.8624e-09 Force max component initial, final = 0.0415057 1.67085e-09 Final line search alpha, max atom move = 1 1.67085e-09 Iterations, force evaluations = 684 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5265 | 4.5265 | 4.5265 | 0.0 | 96.71 Neigh | 0.0081902 | 0.0081902 | 0.0081902 | 0.0 | 0.17 Comm | 0.039651 | 0.039651 | 0.039651 | 0.0 | 0.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.03 Other | | 0.1046 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 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 : 48659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48659 -2.9768174 -2.9768174 9.194386 -0.13537099 -0.27707182 27.995601 -2.9768174 0 48700 -2.9770996 -2.9770996 0.36884681 0.13206924 1.3251361 -0.35066488 -2.9770996 0 48800 -2.9771117 -2.9771117 0.74013937 0.97357633 1.3251197 -0.078277918 -2.9771117 0 48900 -2.9771138 -2.9771138 0.075444259 0.34536239 0.1992535 -0.31828311 -2.9771138 0 49000 -2.9771143 -2.9771143 0.041769815 0.10112653 0.10734651 -0.083163604 -2.9771143 0 49100 -2.9771144 -2.9771144 -0.0023777897 -0.0084103987 -0.02536163 0.02663866 -2.9771144 0 49200 -2.9771144 -2.9771144 0.001967785 -0.0019176594 4.6753791e-05 0.0077742606 -2.9771144 0 49271 -2.9771144 -2.9771144 -0.00013254052 -2.1745458e-06 -6.4778557e-05 -0.00033066845 -2.9771144 0 Loop time of 4.06334 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97681735839 -2.97711444204 -2.97711444204 Force two-norm initial, final = 0.0397888 5.6451e-07 Force max component initial, final = 0.0384602 4.54255e-07 Final line search alpha, max atom move = 1 4.54255e-07 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9332 | 3.9332 | 3.9332 | 0.0 | 96.80 Neigh | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 0.19 Comm | 0.032668 | 0.032668 | 0.032668 | 0.0 | 0.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.02 Other | | 0.08867 | | | 2.18 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: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 49271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49271 -2.9749808 -2.9749808 8.110052 -0.65011794 -0.12128679 25.101561 -2.9749808 0 49300 -2.9752037 -2.9752037 1.0200151 1.4143417 1.243757 0.40194649 -2.9752037 0 49400 -2.9752179 -2.9752179 0.0013244812 -0.011463545 0.17902267 -0.16358568 -2.9752179 0 49500 -2.9752183 -2.9752183 -0.0085500129 -0.02710062 0.0029462914 -0.0014957098 -2.9752183 0 49600 -2.9752183 -2.9752183 -0.00039806829 -0.0096579613 0.015810786 -0.0073470294 -2.9752183 0 49700 -2.9752183 -2.9752183 0.0030498193 0.0057776916 -0.00024083538 0.0036126016 -2.9752183 0 49800 -2.9752183 -2.9752183 8.3987782e-05 0.00041862962 6.5873368e-05 -0.00023253965 -2.9752183 0 49900 -2.9752183 -2.9752183 -2.210784e-05 -2.7583509e-05 -1.2894362e-05 -2.584565e-05 -2.9752183 0 49954 -2.9752183 -2.9752183 -2.0137096e-06 9.4689099e-06 -1.5380387e-06 -1.3972e-05 -2.9752183 0 Loop time of 4.64504 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97498076872 -2.97521831489 -2.97521831489 Force two-norm initial, final = 0.0356665 2.4024e-08 Force max component initial, final = 0.0345054 1.9206e-08 Final line search alpha, max atom move = 1 1.9206e-08 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4971 | 4.4971 | 4.4971 | 0.0 | 96.82 Neigh | 0.0043912 | 0.0043912 | 0.0043912 | 0.0 | 0.09 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 0.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.02 Other | | 0.1033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49954 -2.973412 -2.973412 6.9605472 -0.94943503 -0.015094415 21.846171 -2.973412 0 50000 -2.9735877 -2.9735877 -0.32211357 0.089248009 1.3880052 -2.4435939 -2.9735877 0 50100 -2.9735927 -2.9735927 0.0039446173 -0.020712815 0.0033328229 0.029213844 -2.9735927 0 50200 -2.9735928 -2.9735928 0.018916562 0.03727999 0.048238903 -0.028769205 -2.9735928 0 50300 -2.9735928 -2.9735928 -0.0021229971 -0.0012018011 -0.001659129 -0.003508061 -2.9735928 0 50400 -2.9735928 -2.9735928 0.00019607805 0.00056809504 -0.00033464591 0.00035478502 -2.9735928 0 50500 -2.9735928 -2.9735928 6.7102655e-05 0.00029485685 -0.00025028299 0.00015673411 -2.9735928 0 50522 -2.9735928 -2.9735928 -8.5578727e-06 -0.00011529959 0.00012464531 -3.5019337e-05 -2.9735928 0 Loop time of 3.69143 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97341200095 -2.97359276407 -2.97359276407 Force two-norm initial, final = 0.0310481 4.24533e-07 Force max component initial, final = 0.0300471 1.71512e-07 Final line search alpha, max atom move = 0.5 8.57561e-08 Iterations, force evaluations = 568 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5699 | 3.5699 | 3.5699 | 0.0 | 96.71 Neigh | 0.0063257 | 0.0063257 | 0.0063257 | 0.0 | 0.17 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 0.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.03 Other | | 0.08298 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50522 -2.9720984 -2.9720984 5.8294709 -1.0581091 0.038992363 18.507529 -2.9720984 0 50600 -2.9722276 -2.9722276 -0.37015151 -0.20691006 -0.48608402 -0.41746043 -2.9722276 0 50700 -2.9722292 -2.9722292 0.01499886 0.10693656 -0.059985544 -0.0019544329 -2.9722292 0 50800 -2.9722293 -2.9722293 0.035478422 0.082090196 -0.007941912 0.032286981 -2.9722293 0 50900 -2.9722293 -2.9722293 -0.0013554111 -0.0056985739 0.007059402 -0.0054270614 -2.9722293 0 51000 -2.9722293 -2.9722293 0.0054292394 0.00062275981 0.014137963 0.0015269949 -2.9722293 0 51100 -2.9722293 -2.9722293 0.0024681023 0.0018459212 0.0037561134 0.0018022723 -2.9722293 0 51200 -2.9722293 -2.9722293 4.7233628e-05 8.4111652e-05 1.1859845e-05 4.5729388e-05 -2.9722293 0 51229 -2.9722293 -2.9722293 5.2206451e-08 5.8251773e-08 2.1731308e-07 -1.189455e-07 -2.9722293 0 Loop time of 4.79237 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97209844709 -2.97222928836 -2.97222928836 Force two-norm initial, final = 0.0263132 1.06935e-08 Force max component initial, final = 0.0254678 2.2943e-09 Final line search alpha, max atom move = 0.5 1.14715e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6355 | 4.6355 | 4.6355 | 0.0 | 96.73 Neigh | 0.0055404 | 0.0055404 | 0.0055404 | 0.0 | 0.12 Comm | 0.041042 | 0.041042 | 0.041042 | 0.0 | 0.86 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.03 Other | | 0.1085 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51229 -2.9710257 -2.9710257 4.7468303 -1.030807 0.06142495 15.209873 -2.9710257 0 51300 -2.9711137 -2.9711137 0.31209031 0.69900597 0.47937863 -0.24211368 -2.9711137 0 51400 -2.9711148 -2.9711148 -0.0058870474 -0.29311241 0.18176029 0.093690984 -2.9711148 0 51500 -2.971115 -2.971115 -0.040182749 0.050656371 -0.16807929 -0.0031253274 -2.971115 0 51600 -2.971115 -2.971115 0.0095487137 0.012939313 -0.0028252347 0.018532062 -2.971115 0 51700 -2.9711151 -2.9711151 0.00028330605 4.6995501e-06 0.00099094861 -0.00014573002 -2.9711151 0 51800 -2.9711151 -2.9711151 1.1822556e-05 2.9461902e-05 3.5166733e-06 2.4890926e-06 -2.9711151 0 51900 -2.9711151 -2.9711151 1.4238205e-08 -2.4327094e-08 2.8137123e-08 3.8904586e-08 -2.9711151 0 51933 -2.9711151 -2.9711151 3.8214504e-08 -3.5107538e-08 -1.7395597e-10 1.4992501e-07 -2.9711151 0 Loop time of 4.61295 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97102566685 -2.97111505219 -2.97111505219 Force two-norm initial, final = 0.0216339 2.49975e-10 Force max component initial, final = 0.020939 2.06399e-10 Final line search alpha, max atom move = 0.5 1.03199e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4651 | 4.4651 | 4.4651 | 0.0 | 96.80 Neigh | 0.0047846 | 0.0047846 | 0.0047846 | 0.0 | 0.10 Comm | 0.037632 | 0.037632 | 0.037632 | 0.0 | 0.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.02 Other | | 0.1041 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51933 -2.9701804 -2.9701804 3.6490113 -1.0513327 0.037660052 11.960706 -2.9701804 0 52000 -2.9702348 -2.9702348 -0.19356887 -0.16452506 -0.31648915 -0.099692393 -2.9702348 0 52100 -2.9702363 -2.9702363 0.012711908 -0.047079132 0.0011174976 0.084097358 -2.9702363 0 52200 -2.9702366 -2.9702366 0.015107671 0.043510675 -0.05888529 0.060697629 -2.9702366 0 52300 -2.9702367 -2.9702367 0.0083630222 0.011926135 0.0093651063 0.0037978255 -2.9702367 0 52400 -2.9702367 -2.9702367 -1.632872e-05 -0.0009866106 0.00037574164 0.0005618828 -2.9702367 0 52500 -2.9702367 -2.9702367 -0.00031276536 -0.00046005512 -0.00011038087 -0.00036786008 -2.9702367 0 52600 -2.9702367 -2.9702367 1.4798978e-05 2.1700162e-05 -4.2827018e-06 2.6979474e-05 -2.9702367 0 52645 -2.9702367 -2.9702367 1.4754646e-09 1.468854e-07 8.2595914e-08 -2.2505493e-07 -2.9702367 0 Loop time of 4.82201 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97018041362 -2.97023667606 -2.97023667606 Force two-norm initial, final = 0.0170378 5.32358e-10 Force max component initial, final = 0.0164719 3.09941e-10 Final line search alpha, max atom move = 0.5 1.5497e-10 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6675 | 4.6675 | 4.6675 | 0.0 | 96.80 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 0.08 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 0.84 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.03 Other | | 0.1085 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52645 -2.9695515 -2.9695515 2.7528044 -0.73618593 0.076272334 8.9183268 -2.9695515 0 52700 -2.9695814 -2.9695814 0.42971189 0.42881452 0.1663845 0.69393664 -2.9695814 0 52800 -2.9695831 -2.9695831 -0.13251316 -0.13564513 -0.29451713 0.032622784 -2.9695831 0 52900 -2.9695831 -2.9695831 -0.0051413775 0.0074964658 0.0059838551 -0.028904454 -2.9695831 0 53000 -2.9695831 -2.9695831 0.00076171514 0.0030981277 -0.0010350593 0.00022207701 -2.9695831 0 53100 -2.9695831 -2.9695831 0.00220194 0.0044094852 0.001983816 0.0002125188 -2.9695831 0 53200 -2.9695831 -2.9695831 0.00080001441 0.0025168826 0.00045582479 -0.00057266411 -2.9695831 0 53300 -2.9695831 -2.9695831 1.0746664e-05 7.1331439e-05 -1.0687028e-05 -2.8404421e-05 -2.9695831 0 53350 -2.9695831 -2.9695831 1.2702628e-06 -3.3165986e-06 2.5691361e-05 -1.8563974e-05 -2.9695831 0 Loop time of 4.83137 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96955146281 -2.96958314529 -2.96958314529 Force two-norm initial, final = 0.0126967 4.80457e-08 Force max component initial, final = 0.0122856 3.53987e-08 Final line search alpha, max atom move = 0.5 1.76994e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6784 | 4.6784 | 4.6784 | 0.0 | 96.83 Neigh | 0.0038569 | 0.0038569 | 0.0038569 | 0.0 | 0.08 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 0.82 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.03 Other | | 0.108 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53350 -2.9691287 -2.9691287 1.8366212 -0.48321057 0.0083088859 5.9847652 -2.9691287 0 53400 -2.9691426 -2.9691426 -0.23399142 -0.55325209 -0.4864749 0.33775273 -2.9691426 0 53500 -2.9691431 -2.9691431 0.0041105876 0.0036020163 -0.013626201 0.022355947 -2.9691431 0 53600 -2.9691431 -2.9691431 0.0067708054 0.005053948 0.0079083012 0.0073501671 -2.9691431 0 53700 -2.9691431 -2.9691431 0.0024197976 0.0056349938 0.0029745404 -0.0013501413 -2.9691431 0 53707 -2.9691431 -2.9691431 -0.00017514966 1.7694118e-05 -0.00044466175 -9.8481342e-05 -2.9691431 0 Loop time of 2.38804 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96912866524 -2.96914311247 -2.96914311247 Force two-norm initial, final = 0.00851692 6.90992e-07 Force max component initial, final = 0.00824628 6.12774e-07 Final line search alpha, max atom move = 0.5 3.06387e-07 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3106 | 2.3106 | 2.3106 | 0.0 | 96.76 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.09 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 0.86 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.03 Other | | 0.05414 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53707 -2.9689067 -2.9689067 0.9063164 -0.30641149 0.0044951672 3.0208655 -2.9689067 0 53800 -2.9689106 -2.9689106 0.021784594 0.016795851 0.06464789 -0.016089958 -2.9689106 0 53900 -2.9689106 -2.9689106 -0.00048361089 -0.00021741954 -0.0017359386 0.00050252546 -2.9689106 0 54000 -2.9689106 -2.9689106 -3.3797462e-06 -8.0571382e-07 3.9481778e-06 -1.3281703e-05 -2.9689106 0 54068 -2.9689106 -2.9689106 7.0433406e-09 7.513568e-09 5.331491e-09 8.2849628e-09 -2.9689106 0 Loop time of 2.47365 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96890665247 -2.96891059678 -2.96891059678 Force two-norm initial, final = 0.00431509 6.14399e-10 Force max component initial, final = 0.00416302 1.27758e-10 Final line search alpha, max atom move = 0.5 6.38789e-11 Iterations, force evaluations = 361 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3971 | 2.3971 | 2.3971 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 0.83 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.03 Other | | 0.05546 | | | 2.24 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: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54068 -2.9688819 -2.9688819 0.11809851 -0.04144823 0.0086816417 0.38706211 -2.9688819 0 54100 -2.9688819 -2.9688819 0.054659347 0.097715389 0.0071424776 0.059120173 -2.9688819 0 54200 -2.968882 -2.968882 0.0073419562 0.012084703 0.0012837307 0.0086574352 -2.968882 0 54300 -2.968882 -2.968882 0.0020477784 0.0036197954 0.00076269203 0.0017608477 -2.968882 0 54400 -2.968882 -2.968882 0.00064319345 0.0010749522 0.00023438676 0.00062024135 -2.968882 0 54423 -2.968882 -2.968882 5.3001838e-07 -1.5320598e-06 1.2120836e-06 1.9100313e-06 -2.968882 0 Loop time of 2.41401 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96888189474 -2.96888195742 -2.96888195742 Force two-norm initial, final = 0.000552245 3.2171e-07 Force max component initial, final = 0.000533447 6.02339e-08 Final line search alpha, max atom move = 0.5 3.01169e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3385 | 2.3385 | 2.3385 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 0.84 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.05434 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54423 -2.9690523 -2.9690523 -0.68065243 0.21703365 -0.030807291 -2.2281837 -2.9690523 0 54500 -2.9690544 -2.9690544 -0.071445124 -0.031151518 -0.22439758 0.041213723 -2.9690544 0 54600 -2.9690545 -2.9690545 0.0018134407 0.0031516932 -0.0035413266 0.0058299555 -2.9690545 0 54700 -2.9690545 -2.9690545 1.1558174e-05 1.0984551e-05 1.6191928e-05 7.4980431e-06 -2.9690545 0 54776 -2.9690545 -2.9690545 3.1501025e-08 -1.912084e-07 2.9976708e-07 -1.4055599e-08 -2.9690545 0 Loop time of 2.39333 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9690522734 -2.96905446301 -2.96905446301 Force two-norm initial, final = 0.00317984 8.05299e-10 Force max component initial, final = 0.0030709 4.1312e-10 Final line search alpha, max atom move = 0.5 2.0656e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3187 | 2.3187 | 2.3187 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 0.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.02 Other | | 0.05399 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54776 -2.9694226 -2.9694226 -1.4501331 0.52320334 -0.037248384 -4.8363544 -2.9694226 0 54800 -2.9694317 -2.9694317 -0.01660329 -0.1517356 -0.17084263 0.27276836 -2.9694317 0 54900 -2.9694329 -2.9694329 0.014244285 0.09371999 0.089741657 -0.14072879 -2.9694329 0 55000 -2.969433 -2.969433 0.013444834 0.0099181867 0.012511208 0.017905106 -2.969433 0 55100 -2.969433 -2.969433 -0.0040298138 -0.005644432 -0.0064499865 4.9770107e-06 -2.969433 0 55200 -2.969433 -2.969433 0.00048872531 -0.00018888158 0.0007184812 0.00093657632 -2.969433 0 55300 -2.969433 -2.969433 0.00076098271 -3.9309886e-05 0.00080544039 0.0015168176 -2.969433 0 55400 -2.969433 -2.969433 3.1429285e-05 2.6475006e-05 1.5112945e-05 5.2699903e-05 -2.969433 0 55500 -2.969433 -2.969433 1.8448569e-06 1.5815545e-06 1.1884052e-06 2.7646111e-06 -2.969433 0 55600 -2.969433 -2.969433 -2.0605286e-07 -1.085242e-07 -4.4119393e-07 -6.8440461e-08 -2.969433 0 55700 -2.969433 -2.969433 -3.6190155e-10 4.3327299e-09 -1.7576167e-09 -3.6608179e-09 -2.969433 0 55800 -2.969433 -2.969433 -4.6224178e-10 5.1310351e-10 -7.1697934e-10 -1.1828495e-09 -2.969433 0 55821 -2.969433 -2.969433 -2.8049699e-11 -3.2187035e-11 6.54801e-11 -1.1744216e-10 -2.969433 0 Loop time of 7.23533 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96942264405 -2.96943296682 -2.96943296682 Force two-norm initial, final = 0.00690356 2.09676e-13 Force max component initial, final = 0.00666511 1.6185e-13 Final line search alpha, max atom move = 1 1.6185e-13 Iterations, force evaluations = 1045 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0084 | 7.0084 | 7.0084 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061239 | 0.061239 | 0.061239 | 0.0 | 0.85 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.03 Other | | 0.1635 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55821 -2.9699986 -2.9699986 -2.3404933 0.48589981 -0.053144903 -7.4542349 -2.9699986 0 55900 -2.9700233 -2.9700233 -0.019224967 -0.030783625 -0.035449797 0.00855852 -2.9700233 0 56000 -2.9700234 -2.9700234 -0.0027250831 -0.0007787465 0.0011762408 -0.0085727436 -2.9700234 0 56100 -2.9700234 -2.9700234 0.00031788632 0.000346189 0.00027653307 0.00033093691 -2.9700234 0 56176 -2.9700234 -2.9700234 4.1530338e-09 -2.5122878e-06 2.6442322e-06 -1.1948524e-07 -2.9700234 0 Loop time of 2.31123 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96999863045 -2.97002337659 -2.97002337659 Force two-norm initial, final = 0.0105995 7.47973e-09 Force max component initial, final = 0.0102715 3.64294e-09 Final line search alpha, max atom move = 0.5 1.82147e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2379 | 2.2379 | 2.2379 | 0.0 | 96.83 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.08 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 0.83 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.02 Other | | 0.05168 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56176 -2.9707887 -2.9707887 -3.086394 0.78296912 -0.061844417 -9.9803067 -2.9707887 0 56200 -2.9708298 -2.9708298 -0.10351402 -0.3911316 0.34388915 -0.26329961 -2.9708298 0 56300 -2.9708338 -2.9708338 -0.029875844 0.050267655 -0.17799108 0.038095891 -2.9708338 0 56400 -2.9708339 -2.9708339 -0.024028795 -0.067815252 -0.01862914 0.014358006 -2.9708339 0 56500 -2.9708339 -2.9708339 -0.031461189 -0.045098515 -0.024412593 -0.02487246 -2.9708339 0 56600 -2.9708339 -2.9708339 0.0099811119 0.008151881 0.011351832 0.010439623 -2.9708339 0 56700 -2.9708339 -2.9708339 7.5726723e-05 0.00023027178 0.00028141831 -0.00028450992 -2.9708339 0 56704 -2.9708339 -2.9708339 -0.00042051568 -0.00032093385 0.00037920791 -0.0013198211 -2.9708339 0 Loop time of 3.61938 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 = -2.97078871663 -2.97083392927 -2.97083392927 Force two-norm initial, final = 0.0142045 1.95493e-06 Force max component initial, final = 0.0137495 1.81826e-06 Final line search alpha, max atom move = 1 1.81826e-06 Iterations, force evaluations = 528 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 96.84 Neigh | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.05 Comm | 0.030121 | 0.030121 | 0.030121 | 0.0 | 0.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.08132 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56704 -2.9718053 -2.9718053 -3.85872 0.8945119 -0.0047427492 -12.465929 -2.9718053 0 56800 -2.9718758 -2.9718758 -0.027367752 -0.22281179 -0.14978661 0.29049515 -2.9718758 0 56900 -2.9718769 -2.9718769 -0.049443182 0.068082846 -0.026452344 -0.18996005 -2.9718769 0 57000 -2.9718773 -2.9718773 0.044096146 0.039249621 -0.067929933 0.16096875 -2.9718773 0 57100 -2.9718775 -2.9718775 -0.019957572 -0.023123972 -0.024558251 -0.012190494 -2.9718775 0 57200 -2.9718775 -2.9718775 -0.00089312662 0.00075067155 -0.00038500574 -0.0030450457 -2.9718775 0 57300 -2.9718775 -2.9718775 6.9854305e-05 0.00012772721 8.4825068e-05 -2.9893676e-06 -2.9718775 0 57400 -2.9718775 -2.9718775 2.5468401e-05 1.7487522e-05 -4.1037603e-06 6.3021441e-05 -2.9718775 0 57410 -2.9718775 -2.9718775 1.9451233e-10 7.1078438e-08 -2.4793479e-07 1.7743989e-07 -2.9718775 0 Loop time of 4.78039 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97180529377 -2.97187749353 -2.97187749353 Force two-norm initial, final = 0.0177362 5.99541e-09 Force max component initial, final = 0.0171692 1.3613e-09 Final line search alpha, max atom move = 0.5 6.8065e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6288 | 4.6288 | 4.6288 | 0.0 | 96.83 Neigh | 0.0024762 | 0.0024762 | 0.0024762 | 0.0 | 0.05 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 0.84 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.03 Other | | 0.1077 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57410 -2.9730611 -2.9730611 -4.6736293 0.91231378 0.0046928722 -14.937895 -2.9730611 0 57500 -2.9731665 -2.9731665 -0.10267776 -0.76979154 0.32390389 0.13785437 -2.9731665 0 57600 -2.9731669 -2.9731669 -0.0075260094 0.0017337258 -0.020902222 -0.0034095325 -2.9731669 0 57700 -2.9731669 -2.9731669 -0.0035304101 -0.048659582 0.02632078 0.011747572 -2.9731669 0 57800 -2.9731669 -2.9731669 -0.001527074 0.00096271612 -0.0029346512 -0.0026092869 -2.9731669 0 57900 -2.9731669 -2.9731669 -1.9979363e-06 4.6195299e-06 1.0962893e-05 -2.1576232e-05 -2.9731669 0 58000 -2.9731669 -2.9731669 -3.3849185e-06 -1.2684039e-06 -1.0339145e-06 -7.8524371e-06 -2.9731669 0 58100 -2.9731669 -2.9731669 -5.4821953e-09 -6.1278812e-09 2.6987972e-08 -3.7306677e-08 -2.9731669 0 58116 -2.9731669 -2.9731669 1.7823667e-10 6.7371609e-10 -3.7202247e-10 2.330164e-10 -2.9731669 0 Loop time of 4.81381 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97306107681 -2.97316693002 -2.97316693002 Force two-norm initial, final = 0.0212415 8.72814e-12 Force max component initial, final = 0.0205667 1.74368e-12 Final line search alpha, max atom move = 0.5 8.7184e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6626 | 4.6626 | 4.6626 | 0.0 | 96.86 Neigh | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.04 Comm | 0.039803 | 0.039803 | 0.039803 | 0.0 | 0.83 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.1081 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58116 -2.9745688 -2.9745688 -5.5454579 0.78031032 -0.021245279 -17.395439 -2.9745688 0 58200 -2.9747119 -2.9747119 0.24255438 0.84459059 -0.38402278 0.26709532 -2.9747119 0 58300 -2.9747147 -2.9747147 0.06359076 0.1292063 -0.037484484 0.099050466 -2.9747147 0 58400 -2.9747149 -2.9747149 0.048739303 0.077748682 0.0070424752 0.061426752 -2.9747149 0 58500 -2.974715 -2.974715 -0.0087217036 -0.0013010456 -0.011152227 -0.013711839 -2.974715 0 58600 -2.974715 -2.974715 -0.001900514 0.0036753624 -0.00070203426 -0.0086748701 -2.974715 0 58700 -2.974715 -2.974715 -0.00029521904 0.00023912179 -0.00044331286 -0.00068146605 -2.974715 0 58791 -2.974715 -2.974715 3.0916951e-06 1.1730083e-05 -6.0556075e-06 3.60061e-06 -2.974715 0 Loop time of 4.55616 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 = -2.97456884248 -2.97471503442 -2.97471503442 Force two-norm initial, final = 0.0247165 2.58956e-08 Force max component initial, final = 0.0239405 1.61349e-08 Final line search alpha, max atom move = 1 1.61349e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4078 | 4.4078 | 4.4078 | 0.0 | 96.74 Neigh | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 0.10 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 0.85 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.02 Other | | 0.1035 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58791 -2.9763393 -2.9763393 -6.3697324 0.5732142 -0.0036566492 -19.678755 -2.9763393 0 58800 -2.9764853 -2.9764853 -0.1849316 4.0447287 -0.098159098 -4.5013644 -2.9764853 0 58900 -2.9765308 -2.9765308 0.12609174 0.20393018 0.28512746 -0.11078241 -2.9765308 0 59000 -2.976531 -2.976531 0.116032 0.085886632 0.10588508 0.1563243 -2.976531 0 59100 -2.976531 -2.976531 0.00087964836 -0.0027403174 -0.0024542709 0.0078335334 -2.976531 0 59195 -2.976531 -2.976531 -1.2818712e-05 -8.3096953e-06 -9.4341079e-05 6.419464e-05 -2.976531 0 Loop time of 2.73002 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9763393406 -2.97653100972 -2.97653100972 Force two-norm initial, final = 0.0279525 1.87504e-07 Force max component initial, final = 0.02707 1.29713e-07 Final line search alpha, max atom move = 1 1.29713e-07 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6421 | 2.6421 | 2.6421 | 0.0 | 96.78 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 0.15 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 0.83 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.02 Other | | 0.06037 | | | 2.21 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: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59195 -2.9783733 -2.9783733 -7.1120642 0.20725451 0.17001047 -21.713458 -2.9783733 0 59200 -2.9785324 -2.9785324 2.6402497 4.0249724 5.3401127 -1.4443361 -2.9785324 0 59300 -2.9786109 -2.9786109 0.16920963 0.1735791 -0.069056961 0.40310675 -2.9786109 0 59400 -2.9786127 -2.9786127 0.046480909 0.0024501612 -0.073923863 0.21091643 -2.9786127 0 59500 -2.9786133 -2.9786133 0.044806888 0.17713095 0.0079362342 -0.050646521 -2.9786133 0 59600 -2.9786135 -2.9786135 0.0063411553 0.015281381 0.011926045 -0.0081839595 -2.9786135 0 59700 -2.9786135 -2.9786135 0.0009951595 -0.00097972167 -0.00046830416 0.0044335043 -2.9786135 0 59800 -2.9786135 -2.9786135 -7.7248723e-07 -6.9641973e-07 -7.3774184e-07 -8.8330012e-07 -2.9786135 0 59826 -2.9786135 -2.9786135 1.1579766e-07 1.8260692e-07 2.2327803e-07 -5.8491981e-08 -2.9786135 0 Loop time of 4.1925 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97837330086 -2.9786135416 -2.9786135416 Force two-norm initial, final = 0.0308425 6.01191e-10 Force max component initial, final = 0.0298528 3.06811e-10 Final line search alpha, max atom move = 1 3.06811e-10 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.057 | 4.057 | 4.057 | 0.0 | 96.77 Neigh | 0.0057089 | 0.0057089 | 0.0057089 | 0.0 | 0.14 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.03 Other | | 0.09365 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59826 -2.9806542 -2.9806542 -7.8039003 -0.41386167 0.35366787 -23.351507 -2.9806542 0 59900 -2.980934 -2.980934 -0.065241278 0.1685481 -0.10030174 -0.2639702 -2.980934 0 60000 -2.9809374 -2.9809374 -0.2164294 -0.26083782 -0.21476035 -0.17369002 -2.9809374 0 60100 -2.9809375 -2.9809375 -0.0019492148 -0.001412803 -0.0017241645 -0.0027106768 -2.9809375 0 60179 -2.9809375 -2.9809375 3.804194e-06 2.5649407e-05 2.0552168e-05 -3.4788992e-05 -2.9809375 0 Loop time of 2.40967 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98065423562 -2.9809374537 -2.9809374537 Force two-norm initial, final = 0.0331865 1.76756e-07 Force max component initial, final = 0.0320858 4.78036e-08 Final line search alpha, max atom move = 0.5 2.39018e-08 Iterations, force evaluations = 353 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3304 | 2.3304 | 2.3304 | 0.0 | 96.71 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 0.18 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 0.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.02 Other | | 0.05413 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60179 -2.9831222 -2.9831222 -8.2346209 -1.2187585 0.70820406 -24.193308 -2.9831222 0 60200 -2.9833807 -2.9833807 -6.0177393 -12.463859 -0.39977322 -5.1895856 -2.9833807 0 60300 -2.983433 -2.983433 -0.56978237 -0.90630843 -0.16705896 -0.63597971 -2.983433 0 60400 -2.9834335 -2.9834335 -0.0035849744 -0.024300129 0.032705989 -0.019160783 -2.9834335 0 60500 -2.9834335 -2.9834335 0.034972963 0.0063695065 0.049541779 0.049007605 -2.9834335 0 60600 -2.9834335 -2.9834335 0.0031916141 0.0026524941 0.0046944372 0.0022279111 -2.9834335 0 60688 -2.9834335 -2.9834335 0.00076542402 0.00031589649 0.0012736584 0.00070671718 -2.9834335 0 Loop time of 3.4324 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98312218234 -2.98343354574 -2.98343354574 Force two-norm initial, final = 0.0344457 2.06431e-06 Force max component initial, final = 0.0332216 1.74791e-06 Final line search alpha, max atom move = 1 1.74791e-06 Iterations, force evaluations = 509 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3183 | 3.3183 | 3.3183 | 0.0 | 96.68 Neigh | 0.0058479 | 0.0058479 | 0.0058479 | 0.0 | 0.17 Comm | 0.029269 | 0.029269 | 0.029269 | 0.0 | 0.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.03 Other | | 0.07788 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60688 -2.9856565 -2.9856565 -8.2299135 -2.2138597 1.3091736 -23.785054 -2.9856565 0 60700 -2.9858818 -2.9858818 4.5843476 6.1602091 7.8359092 -0.24307534 -2.9858818 0 60800 -2.9859564 -2.9859564 0.5713841 1.1588364 0.054633871 0.50068206 -2.9859564 0 60900 -2.9859633 -2.9859633 -0.19264935 -0.45568623 -0.13617334 0.013911519 -2.9859633 0 61000 -2.9859638 -2.9859638 -0.053669634 -0.028004434 0.026540784 -0.15954525 -2.9859638 0 61100 -2.985964 -2.985964 -0.0091737046 -0.0010213121 -0.0094784318 -0.01702137 -2.985964 0 61200 -2.985964 -2.985964 0.0011154289 0.0018742725 -0.0041685619 0.0056405761 -2.985964 0 61300 -2.985964 -2.985964 -0.00061639541 -0.00018983058 -0.00078239906 -0.00087695661 -2.985964 0 61400 -2.985964 -2.985964 -0.00017380126 4.8636001e-05 -0.00049531554 -7.4724236e-05 -2.985964 0 61500 -2.985964 -2.985964 -2.6193919e-05 -0.00010870519 -5.0308906e-05 8.0432345e-05 -2.985964 0 61600 -2.985964 -2.985964 -2.37927e-06 -2.900431e-05 -2.7146051e-06 2.4581105e-05 -2.985964 0 61700 -2.985964 -2.985964 -1.4069164e-06 -1.3710206e-07 -5.8125574e-06 1.7289101e-06 -2.985964 0 61745 -2.985964 -2.985964 -4.7484997e-09 -2.5113245e-08 5.6969947e-08 -4.6102201e-08 -2.985964 0 Loop time of 7.16473 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98565654479 -2.98596400145 -2.98596400145 Force two-norm initial, final = 0.0340168 7.06943e-09 Force max component initial, final = 0.0326402 1.33828e-09 Final line search alpha, max atom move = 0.5 6.6914e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9336 | 6.9336 | 6.9336 | 0.0 | 96.77 Neigh | 0.0083449 | 0.0083449 | 0.0083449 | 0.0 | 0.12 Comm | 0.059938 | 0.059938 | 0.059938 | 0.0 | 0.84 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.03 Other | | 0.1607 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 61745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61745 -2.9880519 -2.9880519 -7.7110229 -3.458745 2.0217173 -21.696041 -2.9880519 0 61800 -2.9882825 -2.9882825 0.54752676 0.21028452 -0.98969682 2.4219926 -2.9882825 0 61900 -2.9883033 -2.9883033 0.3639127 -0.45635644 0.38724314 1.1608514 -2.9883033 0 62000 -2.988308 -2.988308 0.047486342 0.27666969 0.13863408 -0.27284474 -2.988308 0 62100 -2.9883094 -2.9883094 -0.071162921 -0.087111901 -0.0082167892 -0.11816007 -2.9883094 0 62200 -2.9883097 -2.9883097 -0.0088502112 -0.018040538 -0.0015637244 -0.006946371 -2.9883097 0 62300 -2.9883097 -2.9883097 0.014427414 0.035656584 -0.019591409 0.027217067 -2.9883097 0 62400 -2.9883097 -2.9883097 0.0005200344 0.0015442798 -0.00081213243 0.00082795585 -2.9883097 0 62450 -2.9883097 -2.9883097 -1.3732502e-05 -4.3555727e-05 8.4527216e-05 -8.2168996e-05 -2.9883097 0 Loop time of 4.82366 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98805194663 -2.9883097439 -2.9883097439 Force two-norm initial, final = 0.0313609 2.37823e-07 Force max component initial, final = 0.0297552 1.15856e-07 Final line search alpha, max atom move = 0.5 5.79279e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6652 | 4.6652 | 4.6652 | 0.0 | 96.72 Neigh | 0.0083823 | 0.0083823 | 0.0083823 | 0.0 | 0.17 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 0.84 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.02 Other | | 0.1083 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 62450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62450 -2.990022 -2.990022 -6.3327648 -4.7579807 3.2157317 -17.456045 -2.990022 0 62500 -2.9901721 -2.9901721 0.74920694 0.047370775 0.2493198 1.9509303 -2.9901721 0 62600 -2.9901846 -2.9901846 -0.17794505 -0.27793677 -0.93357274 0.67767437 -2.9901846 0 62700 -2.9901863 -2.9901863 -0.014439229 -0.056735156 -0.093303044 0.10672051 -2.9901863 0 62800 -2.9901864 -2.9901864 -0.0063206638 -0.070458926 -0.0020409639 0.053537898 -2.9901864 0 62900 -2.9901864 -2.9901864 -0.0019578133 0.0020853215 -0.0090432306 0.0010844691 -2.9901864 0 63000 -2.9901864 -2.9901864 -1.0762583e-05 6.4719072e-05 0.00010586684 -0.00020287366 -2.9901864 0 63087 -2.9901864 -2.9901864 3.5234552e-05 -2.1807317e-05 2.5840513e-05 0.00010167046 -2.9901864 0 Loop time of 4.38563 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 = -2.99002197908 -2.99018642353 -2.99018642353 Force two-norm initial, final = 0.0260579 1.47475e-07 Force max component initial, final = 0.0239273 1.39378e-07 Final line search alpha, max atom move = 1 1.39378e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2427 | 4.2427 | 4.2427 | 0.0 | 96.74 Neigh | 0.0066538 | 0.0066538 | 0.0066538 | 0.0 | 0.15 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 0.83 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.03 Other | | 0.09845 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63087 -2.9912771 -2.9912771 -4.180969 -6.0932229 4.5006254 -10.95031 -2.9912771 0 63100 -2.9913294 -2.9913294 -0.7872129 -0.026927922 -1.5695714 -0.76513943 -2.9913294 0 63200 -2.9913397 -2.9913397 -0.60961919 -0.69801627 -0.17704324 -0.95379805 -2.9913397 0 63300 -2.991341 -2.991341 -0.10608087 -0.13992021 -0.21343965 0.035117236 -2.991341 0 63400 -2.991341 -2.991341 0.059988324 0.043408975 0.10701415 0.029541847 -2.991341 0 63500 -2.991341 -2.991341 0.0031642465 -0.0039065119 0.0037217483 0.009677503 -2.991341 0 63600 -2.991341 -2.991341 0.0015449582 0.0027755385 0.0037297322 -0.0018703959 -2.991341 0 63700 -2.991341 -2.991341 0.00016920731 0.00058860563 -0.00020067122 0.00011968752 -2.991341 0 63791 -2.991341 -2.991341 5.9891149e-06 -1.1644238e-05 2.4310175e-05 5.3014083e-06 -2.991341 0 Loop time of 4.70508 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99127710878 -2.99134101722 -2.99134101722 Force two-norm initial, final = 0.0187223 5.81185e-08 Force max component initial, final = 0.0150035 3.3292e-08 Final line search alpha, max atom move = 0.5 1.6646e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5506 | 4.5506 | 4.5506 | 0.0 | 96.72 Neigh | 0.0079184 | 0.0079184 | 0.0079184 | 0.0 | 0.17 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 0.85 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.03 Other | | 0.1051 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 63791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63791 -2.9916699 -2.9916699 -1.1963275 -6.1610756 5.7193651 -3.147272 -2.9916699 0 63800 -2.9916761 -2.9916761 0.22306374 0.19144038 0.30792303 0.16982782 -2.9916761 0 63900 -2.9916772 -2.9916772 -0.057709598 0.012142155 -0.17102958 -0.014241368 -2.9916772 0 64000 -2.9916772 -2.9916772 -0.0030803606 0.0040722333 -0.0057070096 -0.0076063054 -2.9916772 0 64100 -2.9916772 -2.9916772 0.00020517893 0.00038201255 0.00010624401 0.00012728023 -2.9916772 0 64146 -2.9916772 -2.9916772 -5.3482474e-07 4.337327e-06 -5.6362685e-06 -3.0553275e-07 -2.9916772 0 Loop time of 2.338 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99166989123 -2.99167718479 -2.99167718479 Force two-norm initial, final = 0.0123586 1.97695e-08 Force max component initial, final = 0.00843945 7.71792e-09 Final line search alpha, max atom move = 0.5 3.85896e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2674 | 2.2674 | 2.2674 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 0.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.02 Other | | 0.05119 | | | 2.19 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64146 -2.9913117 -2.9913117 1.3255902 0.24726962 0.24061246 3.4888885 -2.9913117 0 64200 -2.9913176 -2.9913176 -0.1272379 -0.10724931 -0.27769464 0.0032302513 -2.9913176 0 64300 -2.9913178 -2.9913178 0.027820952 0.041010493 -0.0013472656 0.043799628 -2.9913178 0 64400 -2.9913178 -2.9913178 -0.011292187 0.0014675589 -0.022727291 -0.012616827 -2.9913178 0 64500 -2.9913178 -2.9913178 -0.0017671075 -0.0024289136 0.00044474666 -0.0033171556 -2.9913178 0 64600 -2.9913178 -2.9913178 -0.00051012277 -0.00066847065 -0.00043191949 -0.00042997818 -2.9913178 0 64700 -2.9913178 -2.9913178 0.00029890778 0.00046567621 0.00016983948 0.00026120767 -2.9913178 0 64800 -2.9913178 -2.9913178 -2.441918e-05 -2.6283656e-05 -2.0494942e-05 -2.6478942e-05 -2.9913178 0 64900 -2.9913178 -2.9913178 1.173408e-06 -1.4383758e-06 -6.788108e-06 1.1746708e-05 -2.9913178 0 65000 -2.9913178 -2.9913178 -1.5897123e-07 3.7175613e-07 -8.4571441e-07 -2.9554123e-09 -2.9913178 0 65100 -2.9913178 -2.9913178 -2.4126184e-09 6.7446862e-09 -2.5750676e-08 1.1768135e-08 -2.9913178 0 65163 -2.9913178 -2.9913178 -1.1496732e-09 -3.5868778e-09 1.3659006e-09 -1.2280424e-09 -2.9913178 0 Loop time of 6.9 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99131173674 -2.99131783674 -2.99131783674 Force two-norm initial, final = 0.00499707 5.53988e-12 Force max component initial, final = 0.00477876 4.91339e-12 Final line search alpha, max atom move = 1 4.91339e-12 Iterations, force evaluations = 1017 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6899 | 6.6899 | 6.6899 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055946 | 0.055946 | 0.055946 | 0.0 | 0.81 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.03 Other | | 0.152 | | | 2.20 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65163 -2.9908533 -2.9908533 1.8391382 -5.5810185 6.4122189 4.6862141 -2.9908533 0 65200 -2.9908651 -2.9908651 0.023275047 0.37840897 0.048893777 -0.35747761 -2.9908651 0 65300 -2.9908656 -2.9908656 0.00035117506 -0.034320007 0.034850893 0.00052263875 -2.9908656 0 65400 -2.9908656 -2.9908656 -0.002187444 0.0048007747 -0.010560543 -0.00080256357 -2.9908656 0 65500 -2.9908656 -2.9908656 0.0054692153 0.01440943 -0.0017214457 0.0037196619 -2.9908656 0 65600 -2.9908656 -2.9908656 2.5238858e-05 -0.0001222297 0.00010581281 9.2133464e-05 -2.9908656 0 65700 -2.9908656 -2.9908656 -7.9598509e-07 4.5485356e-06 -2.1520128e-06 -4.7844781e-06 -2.9908656 0 65800 -2.9908656 -2.9908656 5.4670128e-07 1.7001081e-06 -3.4297713e-06 3.369767e-06 -2.9908656 0 65869 -2.9908656 -2.9908656 -1.144371e-08 -8.8259203e-08 -1.160761e-08 6.5535684e-08 -2.9908656 0 Loop time of 4.79962 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 = -2.99085331868 -2.99086564768 -2.99086564768 Force two-norm initial, final = 0.0134162 2.42724e-10 Force max component initial, final = 0.00878351 1.20943e-10 Final line search alpha, max atom move = 1 1.20943e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6502 | 4.6502 | 4.6502 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040168 | 0.040168 | 0.040168 | 0.0 | 0.84 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.03 Other | | 0.1078 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65869 -2.9899558 -2.9899558 3.4642004 -4.8466534 6.116762 9.1224925 -2.9899558 0 65900 -2.9899907 -2.9899907 -0.52238506 -0.77945069 0.58290443 -1.3706089 -2.9899907 0 66000 -2.989995 -2.989995 -0.048967587 0.15342348 -0.087826986 -0.21249926 -2.989995 0 66100 -2.989995 -2.989995 0.029496735 0.041760339 0.032304513 0.014425355 -2.989995 0 66200 -2.989995 -2.989995 -0.0063548726 -0.0097409845 -0.0020948907 -0.0072287425 -2.989995 0 66300 -2.989995 -2.989995 0.00016740732 0.00010257826 4.3733292e-05 0.00035591041 -2.989995 0 66400 -2.989995 -2.989995 6.7279883e-05 0.00011366337 6.7555885e-05 2.0620393e-05 -2.989995 0 66500 -2.989995 -2.989995 6.9795466e-06 1.1627593e-05 -1.3189969e-05 2.2501016e-05 -2.989995 0 66600 -2.989995 -2.989995 -2.3457986e-06 5.7595013e-06 3.1010703e-06 -1.5897967e-05 -2.989995 0 66700 -2.989995 -2.989995 -2.0997524e-07 -1.2682097e-07 -1.5283315e-06 1.0252267e-06 -2.989995 0 66737 -2.989995 -2.989995 8.1474177e-08 4.4603434e-07 9.1021468e-08 -2.9263328e-07 -2.989995 0 Loop time of 5.84818 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98995579891 -2.9899950398 -2.9899950398 Force two-norm initial, final = 0.0168108 1.17471e-09 Force max component initial, final = 0.0124974 6.11303e-10 Final line search alpha, max atom move = 1 6.11303e-10 Iterations, force evaluations = 868 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6644 | 5.6644 | 5.6644 | 0.0 | 96.86 Neigh | 0.0038083 | 0.0038083 | 0.0038083 | 0.0 | 0.07 Comm | 0.047885 | 0.047885 | 0.047885 | 0.0 | 0.82 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.02 Other | | 0.1304 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66737 -2.9889037 -2.9889037 4.0471021 -4.2473226 5.5930283 10.795601 -2.9889037 0 66800 -2.988956 -2.988956 -1.0658468 -1.0511531 -1.3608666 -0.78552076 -2.988956 0 66900 -2.9889581 -2.9889581 0.2245287 0.13023209 0.35097729 0.19237672 -2.9889581 0 67000 -2.9889582 -2.9889582 0.013305781 -0.0013809127 0.00840989 0.032888367 -2.9889582 0 67100 -2.9889582 -2.9889582 -0.00092387569 -0.010950475 -0.0020209603 0.010199808 -2.9889582 0 67200 -2.9889582 -2.9889582 -0.00064130315 -0.0016087325 0.0012125216 -0.0015276986 -2.9889582 0 67300 -2.9889582 -2.9889582 2.181175e-05 -0.00035299224 0.00060958494 -0.00019115745 -2.9889582 0 67400 -2.9889582 -2.9889582 8.6957121e-06 -6.479923e-06 3.8860117e-05 -6.2930582e-06 -2.9889582 0 67441 -2.9889582 -2.9889582 2.3452834e-06 1.0722663e-05 -3.4212498e-06 -2.6556245e-07 -2.9889582 0 Loop time of 4.74638 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98890373102 -2.98895820537 -2.98895820537 Force two-norm initial, final = 0.0181329 2.2365e-08 Force max component initial, final = 0.0147923 1.46984e-08 Final line search alpha, max atom move = 0.5 7.34922e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5949 | 4.5949 | 4.5949 | 0.0 | 96.81 Neigh | 0.0035129 | 0.0035129 | 0.0035129 | 0.0 | 0.07 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 0.84 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.03 Other | | 0.1068 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67441 -2.9878905 -2.9878905 3.9261641 -3.4264925 4.7152265 10.489758 -2.9878905 0 67500 -2.9879402 -2.9879402 0.44255577 0.21286643 0.44634028 0.66846059 -2.9879402 0 67600 -2.987942 -2.987942 -0.0091499256 0.017261245 -0.049116584 0.0044055622 -2.987942 0 67700 -2.987942 -2.987942 -0.0096328664 0.027032506 -0.0451859 -0.010745205 -2.987942 0 67800 -2.987942 -2.987942 -0.0018864988 -0.0020414038 0.000736002 -0.0043540945 -2.987942 0 67900 -2.987942 -2.987942 -0.0027087825 -0.0054400958 -0.00068809808 -0.0019981537 -2.987942 0 68000 -2.987942 -2.987942 -0.0016855887 -0.0027960717 -0.00013374643 -0.0021269481 -2.987942 0 68083 -2.987942 -2.987942 1.1009514e-06 -6.7099402e-05 -2.3414759e-05 9.3817014e-05 -2.987942 0 Loop time of 4.40736 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98789051298 -2.98794199953 -2.98794199953 Force two-norm initial, final = 0.0169473 1.7476e-07 Force max component initial, final = 0.0143766 1.28573e-07 Final line search alpha, max atom move = 1 1.28573e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2658 | 4.2658 | 4.2658 | 0.0 | 96.79 Neigh | 0.0037773 | 0.0037773 | 0.0037773 | 0.0 | 0.09 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 0.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.09908 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68083 -2.9870253 -2.9870253 3.4357673 -2.5836588 3.7798983 9.1110623 -2.9870253 0 68100 -2.9870585 -2.9870585 0.2531971 0.37079434 -0.30281049 0.69160746 -2.9870585 0 68200 -2.9870635 -2.9870635 0.02290605 0.058300728 0.072575403 -0.062157981 -2.9870635 0 68300 -2.9870637 -2.9870637 -0.025749625 -0.078089776 0.06055126 -0.059710358 -2.9870637 0 68400 -2.9870638 -2.9870638 0.034118882 -0.0015894611 0.053640534 0.050305572 -2.9870638 0 68500 -2.9870638 -2.9870638 0.00017248806 0.0037888843 -0.0084718955 0.0052004753 -2.9870638 0 68600 -2.9870638 -2.9870638 -0.00046196564 -0.00088181364 -0.00025561621 -0.00024846708 -2.9870638 0 68700 -2.9870638 -2.9870638 -1.0182635e-06 4.3064149e-06 -4.8822193e-06 -2.478986e-06 -2.9870638 0 68800 -2.9870638 -2.9870638 -2.1584001e-07 -1.5870493e-07 -2.268766e-07 -2.6193848e-07 -2.9870638 0 68802 -2.9870638 -2.9870638 2.5494323e-07 4.2908531e-07 1.047138e-07 2.3103057e-07 -2.9870638 0 Loop time of 4.98048 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98702525003 -2.98706379785 -2.98706379785 Force two-norm initial, final = 0.0144145 8.67635e-10 Force max component initial, final = 0.0124898 5.88382e-10 Final line search alpha, max atom move = 0.5 2.94191e-10 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8201 | 4.8201 | 4.8201 | 0.0 | 96.78 Neigh | 0.0044959 | 0.0044959 | 0.0044959 | 0.0 | 0.09 Comm | 0.041499 | 0.041499 | 0.041499 | 0.0 | 0.83 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.02 Other | | 0.1128 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52256 ave 52256 max 52256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52256 Ave neighs/atom = 450.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68802 -2.9863717 -2.9863717 2.6263643 -1.743207 2.6660635 6.9562362 -2.9863717 0 68900 -2.9863942 -2.9863942 -0.011543856 -0.034480174 -0.022625069 0.022473674 -2.9863942 0 69000 -2.9863942 -2.9863942 0.0063089135 -0.0075670502 0.016139749 0.010354042 -2.9863942 0 69100 -2.9863942 -2.9863942 -0.00011811105 -0.00045612951 -0.00027505258 0.00037684895 -2.9863942 0 69122 -2.9863942 -2.9863942 0.00029518203 0.00046931733 0.00020168488 0.00021454389 -2.9863942 0 Loop time of 2.10261 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98637165479 -2.98639417777 -2.98639417777 Force two-norm initial, final = 0.0108252 7.9883e-07 Force max component initial, final = 0.00953788 6.43628e-07 Final line search alpha, max atom move = 1 6.43628e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0325 | 2.0325 | 2.0325 | 0.0 | 96.67 Neigh | 0.0042162 | 0.0042162 | 0.0042162 | 0.0 | 0.20 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.86 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.04716 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69122 -2.9859597 -2.9859597 1.6047175 -1.1994732 1.621672 4.3919537 -2.9859597 0 69200 -2.9859687 -2.9859687 -0.35020375 -0.24672559 -0.37765727 -0.42622839 -2.9859687 0 69300 -2.9859688 -2.9859688 0.012740453 0.020287941 0.009541843 0.0083915755 -2.9859688 0 69400 -2.9859688 -2.9859688 0.00085510249 0.00060601012 0.0014223438 0.00053695353 -2.9859688 0 69480 -2.9859688 -2.9859688 3.6291793e-07 -4.9315797e-06 2.479805e-06 3.5405285e-06 -2.9859688 0 Loop time of 2.43273 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98595965552 -2.98596877308 -2.98596877308 Force two-norm initial, final = 0.00683879 2.44653e-07 Force max component initial, final = 0.00602289 4.66719e-08 Final line search alpha, max atom move = 0.5 2.3336e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3583 | 2.3583 | 2.3583 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 0.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.03 Other | | 0.05389 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69480 -2.9858026 -2.9858026 0.60094632 -0.48490829 0.60312974 1.6846175 -2.9858026 0 69500 -2.9858039 -2.9858039 -0.010185406 -0.084253005 0.25074911 -0.19705232 -2.9858039 0 69600 -2.985804 -2.985804 2.7407784e-06 0.029153684 -0.021661693 -0.0074837687 -2.985804 0 69700 -2.985804 -2.985804 -0.0088404224 -0.013916336 -0.0030338534 -0.0095710775 -2.985804 0 69800 -2.985804 -2.985804 -0.00035896416 0.00032198263 -0.0013957073 -3.1677783e-06 -2.985804 0 69835 -2.985804 -2.985804 -4.0447198e-07 -3.8280858e-06 2.89179e-07 2.3254909e-06 -2.985804 0 Loop time of 2.38492 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98580260532 -2.98580401217 -2.98580401217 Force two-norm initial, final = 0.00262563 1.64324e-07 Force max component initial, final = 0.00231043 3.16086e-08 Final line search alpha, max atom move = 0.5 1.58043e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3119 | 2.3119 | 2.3119 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.03 Other | | 0.05281 | | | 2.21 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: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69835 -2.9859049 -2.9859049 -0.34986637 0.24130602 -0.30083398 -0.99007115 -2.9859049 0 69900 -2.9859053 -2.9859053 0.0073316112 0.0049184885 0.0010459634 0.016030382 -2.9859053 0 70000 -2.9859054 -2.9859054 -0.00098783178 -0.0019465028 -0.0015988422 0.00058184965 -2.9859054 0 70100 -2.9859054 -2.9859054 1.5314929e-05 -0.00010671256 4.4634148e-05 0.0001080232 -2.9859054 0 70195 -2.9859054 -2.9859054 -2.7620372e-09 -2.4821997e-08 1.0848274e-08 5.6876117e-09 -2.9859054 0 Loop time of 2.38659 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98590488835 -2.98590535144 -2.98590535144 Force two-norm initial, final = 0.00150369 1.59391e-09 Force max component initial, final = 0.00135792 2.99593e-10 Final line search alpha, max atom move = 0.5 1.49796e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3122 | 2.3122 | 2.3122 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020107 | 0.020107 | 0.020107 | 0.0 | 0.84 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.02 Other | | 0.05362 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70195 -2.9862642 -2.9862642 -1.3191127 0.91772875 -1.26813 -3.6069369 -2.9862642 0 70200 -2.9862684 -2.9862684 0.085322183 0.5474668 0.99980194 -1.2913022 -2.9862684 0 70300 -2.9862704 -2.9862704 -0.052968776 -0.12105806 -0.022572875 -0.015275397 -2.9862704 0 70400 -2.9862705 -2.9862705 -0.019236254 -0.042612206 0.0041309821 -0.01922754 -2.9862705 0 70500 -2.9862705 -2.9862705 -0.021529704 -0.011657626 -0.025551371 -0.027380117 -2.9862705 0 70600 -2.9862705 -2.9862705 0.0032512825 0.0068795434 0.0021970676 0.00067723649 -2.9862705 0 70700 -2.9862705 -2.9862705 -0.00044782551 0.00040430399 -0.0027140449 0.00096626438 -2.9862705 0 70800 -2.9862705 -2.9862705 -9.9296166e-05 3.5126425e-05 0.00044394894 -0.00077696387 -2.9862705 0 70900 -2.9862705 -2.9862705 -6.7477805e-07 -3.3631473e-06 4.6940704e-06 -3.3552573e-06 -2.9862705 0 70905 -2.9862705 -2.9862705 0.00025469221 -3.0829038e-05 0.0007355877 5.9317952e-05 -2.9862705 0 Loop time of 4.86956 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98626416322 -2.98627054689 -2.98627054689 Force two-norm initial, final = 0.00556197 1.02642e-06 Force max component initial, final = 0.00494694 1.00879e-06 Final line search alpha, max atom move = 1 1.00879e-06 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7177 | 4.7177 | 4.7177 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040333 | 0.040333 | 0.040333 | 0.0 | 0.83 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.03 Other | | 0.11 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70905 -2.9868697 -2.9868697 -2.1940204 1.552185 -2.1902631 -5.9439831 -2.9868697 0 71000 -2.986887 -2.986887 -0.24240253 0.12671268 -0.34689184 -0.50702842 -2.986887 0 71100 -2.9868875 -2.9868875 0.12002077 0.13592638 0.1227004 0.10143554 -2.9868875 0 71200 -2.9868875 -2.9868875 -0.021408412 -0.033672792 -0.018153959 -0.012398484 -2.9868875 0 71300 -2.9868875 -2.9868875 0.0018119552 -0.0038756045 0.0079910302 0.00132044 -2.9868875 0 71400 -2.9868875 -2.9868875 -0.0022321273 -0.0031030957 -0.00086457211 -0.002728714 -2.9868875 0 71500 -2.9868875 -2.9868875 0.00014323497 0.00024344388 3.0329719e-05 0.0001559313 -2.9868875 0 71600 -2.9868875 -2.9868875 -1.7285851e-05 5.4151669e-05 -0.00011709216 1.1082934e-05 -2.9868875 0 71611 -2.9868875 -2.9868875 3.8895716e-08 1.5715706e-07 2.1139477e-06 -2.1544176e-06 -2.9868875 0 Loop time of 4.86668 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98686968451 -2.98688754133 -2.98688754133 Force two-norm initial, final = 0.00922998 5.555e-08 Force max component initial, final = 0.00815149 1.17856e-08 Final line search alpha, max atom move = 0.5 5.8928e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7171 | 4.7171 | 4.7171 | 0.0 | 96.93 Neigh | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.04 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.80 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Other | | 0.1074 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 71611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71611 -2.9876918 -2.9876918 -3.0215911 2.1394575 -3.1294195 -8.0748112 -2.9876918 0 71700 -2.9877234 -2.9877234 -0.2650811 -0.79084949 -0.35329152 0.34889773 -2.9877234 0 71800 -2.9877244 -2.9877244 0.037041948 0.14265812 0.08579604 -0.11732831 -2.9877244 0 71900 -2.9877245 -2.9877245 -0.016450597 -0.026755702 -0.014047467 -0.0085486202 -2.9877245 0 72000 -2.9877245 -2.9877245 0.028426412 0.035100298 0.056941853 -0.006762915 -2.9877245 0 72100 -2.9877245 -2.9877245 -0.00072914845 -0.0012066331 -7.2534592e-05 -0.00090827769 -2.9877245 0 72150 -2.9877245 -2.9877245 2.3325255e-05 0.00012772736 -3.4083618e-05 -2.3667972e-05 -2.9877245 0 Loop time of 3.73345 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98769180974 -2.98772449186 -2.98772449186 Force two-norm initial, final = 0.0126097 1.90958e-07 Force max component initial, final = 0.0110721 1.75091e-07 Final line search alpha, max atom move = 1 1.75091e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6166 | 3.6166 | 3.6166 | 0.0 | 96.87 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.05 Comm | 0.030688 | 0.030688 | 0.030688 | 0.0 | 0.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.08339 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 72150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72150 -2.9886775 -2.9886775 -3.4967534 2.90814 -3.985499 -9.4129013 -2.9886775 0 72200 -2.9887208 -2.9887208 0.61273923 1.7466859 0.90631402 -0.81478227 -2.9887208 0 72300 -2.9887234 -2.9887234 -0.060315451 -0.019555433 -0.02235543 -0.13903549 -2.9887234 0 72400 -2.9887235 -2.9887235 0.037140318 0.0055752273 0.059466326 0.046379402 -2.9887235 0 72500 -2.9887235 -2.9887235 -0.0076454125 -0.0044053732 -0.016835243 -0.0016956216 -2.9887235 0 72600 -2.9887235 -2.9887235 0.0040885229 0.0071776012 0.0054543575 -0.00036638989 -2.9887235 0 72700 -2.9887235 -2.9887235 -0.0002059295 -0.0006884647 -0.00029212643 0.00036280262 -2.9887235 0 72800 -2.9887235 -2.9887235 1.867727e-06 7.1404198e-06 1.212306e-05 -1.3660299e-05 -2.9887235 0 72855 -2.9887235 -2.9887235 -6.442195e-07 7.1639652e-06 -5.8122033e-06 -3.2844204e-06 -2.9887235 0 Loop time of 4.71072 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98867754697 -2.98872347405 -2.98872347405 Force two-norm initial, final = 0.0150137 1.52363e-08 Force max component initial, final = 0.0129044 9.8179e-09 Final line search alpha, max atom move = 0.5 4.90895e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5596 | 4.5596 | 4.5596 | 0.0 | 96.79 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 0.08 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.85 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.03 Other | | 0.1059 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72855 -2.9897285 -2.9897285 -3.6596506 3.6685189 -4.7975289 -9.8499417 -2.9897285 0 72900 -2.9897785 -2.9897785 0.38078958 0.28330031 0.34845044 0.51061799 -2.9897785 0 73000 -2.9897798 -2.9897798 0.0026723203 0.015595507 -0.012930059 0.0053515123 -2.9897798 0 73100 -2.9897798 -2.9897798 0.00028470529 0.0017800067 -0.00041744076 -0.00050845003 -2.9897798 0 73200 -2.9897798 -2.9897798 2.7533678e-06 5.4559591e-06 8.3880984e-06 -5.583954e-06 -2.9897798 0 73300 -2.9897798 -2.9897798 -4.6154873e-06 2.6501122e-06 -9.043679e-06 -7.452895e-06 -2.9897798 0 73400 -2.9897798 -2.9897798 8.672038e-08 4.1568709e-08 8.348096e-08 1.3511147e-07 -2.9897798 0 73498 -2.9897798 -2.9897798 -7.5153054e-11 -1.8214003e-10 -6.4193697e-11 2.087457e-11 -2.9897798 0 Loop time of 4.41056 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 = -2.98972845647 -2.98977983754 -2.98977983754 Force two-norm initial, final = 0.0162906 3.24017e-13 Force max component initial, final = 0.0135005 2.49545e-13 Final line search alpha, max atom move = 1 2.49545e-13 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2664 | 4.2664 | 4.2664 | 0.0 | 96.73 Neigh | 0.0070462 | 0.0070462 | 0.0070462 | 0.0 | 0.16 Comm | 0.037115 | 0.037115 | 0.037115 | 0.0 | 0.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.02 Other | | 0.09872 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73498 -2.9906845 -2.9906845 -3.4234875 4.3559745 -5.4743909 -9.152046 -2.9906845 0 73500 -2.9906881 -2.9906881 -1.1466974 -1.7006119 -1.3274059 -0.4120743 -2.9906881 0 73600 -2.9907267 -2.9907267 -0.0071926521 0.030874796 0.18542066 -0.23787341 -2.9907267 0 73700 -2.9907271 -2.9907271 0.016632809 0.041305062 -0.043668195 0.052261561 -2.9907271 0 73800 -2.9907272 -2.9907272 0.022062569 0.049818061 -0.012344112 0.028713757 -2.9907272 0 73900 -2.9907272 -2.9907272 0.038201889 0.036199628 0.032209613 0.046196427 -2.9907272 0 74000 -2.9907272 -2.9907272 -0.0003073706 0.00027948339 -0.001008685 -0.00019291015 -2.9907272 0 74100 -2.9907272 -2.9907272 -0.00013353435 -0.0013104918 0.0012944088 -0.00038452006 -2.9907272 0 74200 -2.9907272 -2.9907272 -8.3403144e-06 -9.9056578e-06 -6.7105324e-06 -8.4047532e-06 -2.9907272 0 74202 -2.9907272 -2.9907272 4.9753354e-06 1.837407e-05 -8.5232621e-06 5.0751984e-06 -2.9907272 0 Loop time of 4.86668 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99068447412 -2.99072724824 -2.99072724824 Force two-norm initial, final = 0.0161571 3.36017e-08 Force max component initial, final = 0.0125411 2.51672e-08 Final line search alpha, max atom move = 0.5 1.25836e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7112 | 4.7112 | 4.7112 | 0.0 | 96.81 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.08 Comm | 0.040965 | 0.040965 | 0.040965 | 0.0 | 0.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.03 Other | | 0.1091 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74202 -2.9913072 -2.9913072 -2.0764285 5.2344023 -5.8487012 -5.6149864 -2.9913072 0 74300 -2.9913253 -2.9913253 -0.01035834 -0.19976234 -0.10963266 0.27831998 -2.9913253 0 74400 -2.9913255 -2.9913255 0.011057182 -0.0014545734 0.0033040158 0.031322104 -2.9913255 0 74500 -2.9913255 -2.9913255 0.0081764907 0.0055396289 0.0055933652 0.013396478 -2.9913255 0 74600 -2.9913255 -2.9913255 0.0047765586 0.0019859917 0.0021042111 0.010239473 -2.9913255 0 74700 -2.9913255 -2.9913255 0.00059300919 -0.0012585537 -0.0011076567 0.0041452379 -2.9913255 0 74800 -2.9913255 -2.9913255 -5.3722744e-05 -0.00015432382 -0.00014502961 0.00013818519 -2.9913255 0 74900 -2.9913255 -2.9913255 -3.6982223e-06 -5.3265874e-06 -5.2020497e-06 -5.6602996e-07 -2.9913255 0 74906 -2.9913255 -2.9913255 2.7294881e-07 4.7901326e-07 4.7893153e-07 -1.3909836e-07 -2.9913255 0 Loop time of 4.74577 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99130718442 -2.99132547381 -2.99132547381 Force two-norm initial, final = 0.0134045 1.59636e-09 Force max component initial, final = 0.00801282 6.56209e-10 Final line search alpha, max atom move = 0.5 3.28105e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5968 | 4.5968 | 4.5968 | 0.0 | 96.86 Neigh | 0.0043242 | 0.0043242 | 0.0043242 | 0.0 | 0.09 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.83 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.03 Other | | 0.1039 | | | 2.19 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: 52324 ave 52324 max 52324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52324 Ave neighs/atom = 451.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74906 -2.9913048 -2.9913048 0.10458386 5.9566071 -5.8062545 0.16339897 -2.9913048 0 75000 -2.9913069 -2.9913069 0.0054076588 0.0024947929 0.0075548064 0.0061733772 -2.9913069 0 75100 -2.9913069 -2.9913069 -0.00026249903 -0.00073903842 0.0002400153 -0.00028847397 -2.9913069 0 75200 -2.9913069 -2.9913069 1.9814944e-08 -6.2660962e-06 6.4942705e-06 -1.6872954e-07 -2.9913069 0 75269 -2.9913069 -2.9913069 4.8410787e-10 1.4731087e-09 -3.5155717e-09 3.4947866e-09 -2.9913069 0 Loop time of 2.4624 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99130483127 -2.99130694143 -2.99130694143 Force two-norm initial, final = 0.0113972 1.25084e-10 Force max component initial, final = 0.00815966 2.2164e-11 Final line search alpha, max atom move = 0.5 1.1082e-11 Iterations, force evaluations = 363 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3858 | 2.3858 | 2.3858 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.03 Other | | 0.05514 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75269 -2.9904536 -2.9904536 3.0506999 6.1642754 -5.2194403 8.2072647 -2.9904536 0 75300 -2.9904861 -2.9904861 -0.71753757 -0.96664164 -1.034481 -0.15149003 -2.9904861 0 75400 -2.9904873 -2.9904873 -0.0086792121 0.016020915 0.067706723 -0.10976527 -2.9904873 0 75500 -2.9904875 -2.9904875 -0.011102781 0.022252847 -0.021259682 -0.034301509 -2.9904875 0 75600 -2.9904876 -2.9904876 0.0015925995 -0.039819397 0.022081515 0.02251568 -2.9904876 0 75700 -2.9904876 -2.9904876 0.0019729211 0.0028298712 0.0019412649 0.0011476272 -2.9904876 0 75800 -2.9904876 -2.9904876 1.558513e-05 -0.0001191391 0.00025490844 -8.9013941e-05 -2.9904876 0 75900 -2.9904876 -2.9904876 -0.00014531493 -0.00024904444 -8.4335411e-05 -0.00010256494 -2.9904876 0 75973 -2.9904876 -2.9904876 3.2921402e-05 -5.7116278e-07 1.5661774e-05 8.3673595e-05 -2.9904876 0 Loop time of 4.86348 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99045357531 -2.99048762002 -2.99048762002 Force two-norm initial, final = 0.0161034 1.32358e-07 Force max component initial, final = 0.0112428 1.14614e-07 Final line search alpha, max atom move = 0.5 5.73072e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7109 | 4.7109 | 4.7109 | 0.0 | 96.86 Neigh | 0.002465 | 0.002465 | 0.002465 | 0.0 | 0.05 Comm | 0.040243 | 0.040243 | 0.040243 | 0.0 | 0.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.03 Other | | 0.1085 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75973 -2.9887494 -2.9887494 6.291834 5.8254762 -4.1424663 17.192492 -2.9887494 0 76000 -2.9888733 -2.9888733 0.02695131 0.62352884 -0.29373968 -0.24893523 -2.9888733 0 76100 -2.9888819 -2.9888819 -0.0040295304 0.029158026 -0.068385006 0.027138389 -2.9888819 0 76200 -2.9888821 -2.9888821 0.050134702 0.098121209 -0.061380775 0.11366367 -2.9888821 0 76300 -2.9888822 -2.9888822 0.056748446 0.036166821 0.047556104 0.086522413 -2.9888822 0 76400 -2.9888822 -2.9888822 8.599058e-05 0.00015265183 8.2342687e-05 2.2977222e-05 -2.9888822 0 76500 -2.9888822 -2.9888822 -0.00010482248 -7.9237592e-05 -0.00016341684 -7.1813017e-05 -2.9888822 0 76600 -2.9888822 -2.9888822 5.3556215e-06 -6.0497396e-05 1.281938e-05 6.3744881e-05 -2.9888822 0 76679 -2.9888822 -2.9888822 -6.3394667e-09 -8.5577836e-08 3.818354e-08 2.8375896e-08 -2.9888822 0 Loop time of 4.76111 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98874941424 -2.98888217313 -2.98888217313 Force two-norm initial, final = 0.0263715 1.51983e-09 Force max component initial, final = 0.0235552 3.25218e-10 Final line search alpha, max atom move = 0.5 1.62609e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6075 | 4.6075 | 4.6075 | 0.0 | 96.77 Neigh | 0.0040708 | 0.0040708 | 0.0040708 | 0.0 | 0.09 Comm | 0.040625 | 0.040625 | 0.040625 | 0.0 | 0.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.03 Other | | 0.1074 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76679 -2.9864472 -2.9864472 8.7902595 4.7384147 -2.9613742 24.593738 -2.9864472 0 76700 -2.986674 -2.986674 -0.19703166 -0.11446131 -0.12410551 -0.35252815 -2.986674 0 76800 -2.9867006 -2.9867006 0.0060313113 -0.12152355 0.046673738 0.092943742 -2.9867006 0 76900 -2.9867014 -2.9867014 -0.0081155494 -0.12521723 0.15896999 -0.058099413 -2.9867014 0 77000 -2.9867016 -2.9867016 0.11208415 0.013542687 0.19689566 0.12581409 -2.9867016 0 77100 -2.9867017 -2.9867017 0.012669982 0.012751558 0.012141941 0.013116446 -2.9867017 0 77200 -2.9867017 -2.9867017 -0.0039811685 -0.0082723804 0.0010282504 -0.0046993754 -2.9867017 0 77300 -2.9867017 -2.9867017 0.0076680224 0.010481144 0.0034257664 0.009097157 -2.9867017 0 77400 -2.9867017 -2.9867017 -0.00045796507 -0.00041201277 -0.00053710764 -0.00042477481 -2.9867017 0 77500 -2.9867017 -2.9867017 0.00011349577 5.8540808e-05 0.00024672895 3.5217545e-05 -2.9867017 0 77600 -2.9867017 -2.9867017 -2.5779339e-05 -1.2472007e-05 -7.3271049e-05 8.4050382e-06 -2.9867017 0 77653 -2.9867017 -2.9867017 -6.0328405e-05 -9.5197632e-05 -0.00010597913 2.0191544e-05 -2.9867017 0 Loop time of 6.62954 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98644715241 -2.98670168126 -2.98670168126 Force two-norm initial, final = 0.0358444 1.97984e-07 Force max component initial, final = 0.0337074 1.45336e-07 Final line search alpha, max atom move = 1 1.45336e-07 Iterations, force evaluations = 974 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4148 | 6.4148 | 6.4148 | 0.0 | 96.76 Neigh | 0.0088248 | 0.0088248 | 0.0088248 | 0.0 | 0.13 Comm | 0.055597 | 0.055597 | 0.055597 | 0.0 | 0.84 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.02 Other | | 0.1484 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 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 : 77653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77653 -2.9838936 -2.9838936 10.184273 3.3743495 -1.9006397 29.079109 -2.9838936 0 77700 -2.9842187 -2.9842187 0.17378374 0.65906853 -0.31667214 0.17895483 -2.9842187 0 77800 -2.9842314 -2.9842314 0.29504135 0.74897595 0.54088826 -0.40474015 -2.9842314 0 77900 -2.9842331 -2.9842331 -0.20083712 -0.20188831 -0.036295277 -0.36432778 -2.9842331 0 78000 -2.9842338 -2.9842338 -0.09476319 -0.18379827 -0.14013797 0.039646665 -2.9842338 0 78100 -2.9842341 -2.9842341 -0.00031449261 -0.0037048173 0.002664999 9.6340439e-05 -2.9842341 0 78200 -2.9842341 -2.9842341 -0.00014093712 -0.00033540557 -5.0324735e-05 -3.7081067e-05 -2.9842341 0 78300 -2.9842341 -2.9842341 -1.2718789e-06 2.2998014e-06 -1.0946583e-05 4.8311447e-06 -2.9842341 0 78360 -2.9842341 -2.9842341 -1.7038132e-08 -2.7754439e-07 1.9619756e-10 2.2623379e-07 -2.9842341 0 Loop time of 4.80241 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98389358165 -2.98423406639 -2.98423406639 Force two-norm initial, final = 0.041729 7.11458e-09 Force max component initial, final = 0.0398743 1.21014e-09 Final line search alpha, max atom move = 0.5 6.05069e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6435 | 4.6435 | 4.6435 | 0.0 | 96.69 Neigh | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 0.15 Comm | 0.041234 | 0.041234 | 0.041234 | 0.0 | 0.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.03 Other | | 0.1088 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 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 : 78360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78360 -2.9813664 -2.9813664 10.458535 1.8882734 -1.1219551 30.609288 -2.9813664 0 78400 -2.9817205 -2.9817205 1.9308667 3.2280707 1.6089083 0.95562091 -2.9817205 0 78500 -2.9817314 -2.9817314 0.015685494 -0.056168163 -0.041026472 0.14425112 -2.9817314 0 78600 -2.9817314 -2.9817314 -0.0056128459 -0.0049218237 -0.002624587 -0.0092921268 -2.9817314 0 78700 -2.9817314 -2.9817314 0.00029312831 0.00032704253 0.00024782557 0.00030451684 -2.9817314 0 78800 -2.9817314 -2.9817314 -0.00035131734 -0.00042090701 -0.00013940786 -0.00049363715 -2.9817314 0 78900 -2.9817314 -2.9817314 -1.3929037e-06 -2.449893e-06 -1.5824454e-06 -1.4637268e-07 -2.9817314 0 79000 -2.9817314 -2.9817314 5.7976569e-07 -7.4503565e-06 2.3812575e-06 6.8083961e-06 -2.9817314 0 79100 -2.9817314 -2.9817314 -1.3806718e-07 -7.7235047e-09 -2.6098592e-07 -1.4549212e-07 -2.9817314 0 79113 -2.9817314 -2.9817314 -5.4766227e-11 -3.833752e-09 6.7389373e-09 -3.069484e-09 -2.9817314 0 Loop time of 5.02593 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98136644423 -2.98173140831 -2.98173140831 Force two-norm initial, final = 0.0436504 2.4793e-11 Force max component initial, final = 0.0419973 9.2516e-12 Final line search alpha, max atom move = 0.5 4.6258e-12 Iterations, force evaluations = 753 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8639 | 4.8639 | 4.8639 | 0.0 | 96.78 Neigh | 0.0052619 | 0.0052619 | 0.0052619 | 0.0 | 0.10 Comm | 0.041986 | 0.041986 | 0.041986 | 0.0 | 0.84 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.02 Other | | 0.1132 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79113 -2.9790135 -2.9790135 10.071056 0.78962994 -0.57615723 29.999697 -2.9790135 0 79200 -2.9793446 -2.9793446 0.65878571 0.62000523 1.6324141 -0.27606223 -2.9793446 0 79300 -2.9793519 -2.9793519 0.1797952 0.29200525 -0.076286228 0.32366657 -2.9793519 0 79400 -2.9793546 -2.9793546 0.12379964 0.2441091 0.1260974 0.0011924223 -2.9793546 0 79500 -2.9793562 -2.9793562 0.11830272 -0.059365065 0.096178958 0.31809428 -2.9793562 0 79600 -2.9793564 -2.9793564 -0.0036793759 -0.0031476322 -0.0041002085 -0.0037902869 -2.9793564 0 79700 -2.9793564 -2.9793564 0.00083167454 0.0012166147 0.00081161845 0.0004667905 -2.9793564 0 79800 -2.9793564 -2.9793564 -3.5222794e-05 -0.00011805555 1.0987535e-06 1.1288418e-05 -2.9793564 0 79900 -2.9793564 -2.9793564 2.1540074e-07 8.1673112e-08 -4.1245974e-07 9.7698886e-07 -2.9793564 0 80000 -2.9793564 -2.9793564 -2.5598278e-09 1.2623292e-08 -5.6373617e-08 3.6070842e-08 -2.9793564 0 80071 -2.9793564 -2.9793564 3.8831262e-12 -2.9934077e-11 2.9412035e-11 1.2171421e-11 -2.9793564 0 Loop time of 6.58043 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9790135458 -2.97935639286 -2.97935639286 Force two-norm initial, final = 0.0426719 7.99796e-14 Force max component initial, final = 0.0411867 4.11271e-14 Final line search alpha, max atom move = 1 4.11271e-14 Iterations, force evaluations = 958 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3678 | 6.3678 | 6.3678 | 0.0 | 96.77 Neigh | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 0.09 Comm | 0.055549 | 0.055549 | 0.055549 | 0.0 | 0.84 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.03 Other | | 0.1491 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80071 -2.9769082 -2.9769082 9.1096792 -0.22845283 -0.25541195 27.812902 -2.9769082 0 80100 -2.9771837 -2.9771837 0.016012933 -3.2650727 2.2826531 1.0304584 -2.9771837 0 80200 -2.9771986 -2.9771986 0.068661324 0.1552812 -0.056621998 0.10732477 -2.9771986 0 80300 -2.9772008 -2.9772008 0.071796408 0.10827004 0.081163633 0.025955553 -2.9772008 0 80400 -2.9772017 -2.9772017 0.18843333 0.24152802 0.11140714 0.21236482 -2.9772017 0 80500 -2.9772021 -2.9772021 0.0062312963 0.0090478513 0.013246791 -0.0036007537 -2.9772021 0 80600 -2.9772021 -2.9772021 -0.0023037858 -0.0037812707 -0.0047228031 0.0015927162 -2.9772021 0 80700 -2.9772021 -2.9772021 5.581073e-05 0.00010750077 9.1487222e-05 -3.1555798e-05 -2.9772021 0 80729 -2.9772021 -2.9772021 2.7028856e-05 3.3138605e-05 2.8097896e-05 1.9850066e-05 -2.9772021 0 Loop time of 4.39803 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97690823695 -2.97720214966 -2.97720214966 Force two-norm initial, final = 0.0395321 6.83013e-08 Force max component initial, final = 0.0382084 4.55567e-08 Final line search alpha, max atom move = 1 4.55567e-08 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2551 | 4.2551 | 4.2551 | 0.0 | 96.75 Neigh | 0.0058291 | 0.0058291 | 0.0058291 | 0.0 | 0.13 Comm | 0.036805 | 0.036805 | 0.036805 | 0.0 | 0.84 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.03 Other | | 0.09897 | | | 2.25 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: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80729 -2.975074 -2.975074 8.0829734 -0.67036627 -0.086333888 25.00562 -2.975074 0 80800 -2.9753051 -2.9753051 0.073819805 1.613045 -1.7718845 0.38029889 -2.9753051 0 80900 -2.9753099 -2.9753099 0.042174493 -0.010405543 0.12743992 0.0094891002 -2.9753099 0 81000 -2.9753099 -2.9753099 -0.074753652 -0.072225242 -0.086553874 -0.065481839 -2.9753099 0 81100 -2.97531 -2.97531 -0.056460159 -0.11699642 -0.02529724 -0.027086817 -2.97531 0 81200 -2.97531 -2.97531 -0.0011388151 -0.0060170489 0.0022283011 0.00037230261 -2.97531 0 81300 -2.97531 -2.97531 1.6039381e-05 -2.6951216e-05 1.3454445e-05 6.1614914e-05 -2.97531 0 81400 -2.97531 -2.97531 1.3532766e-06 1.3450219e-06 1.1923605e-06 1.5224473e-06 -2.97531 0 81439 -2.97531 -2.97531 -7.4730941e-10 9.0431357e-09 1.30196e-10 -1.141526e-08 -2.97531 0 Loop time of 4.74541 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9750740258 -2.97530998743 -2.97530998743 Force two-norm initial, final = 0.0355314 1.26771e-10 Force max component initial, final = 0.0343726 2.55827e-11 Final line search alpha, max atom move = 0.5 1.27913e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.593 | 4.593 | 4.593 | 0.0 | 96.79 Neigh | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.13 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.83 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.02 Other | | 0.1057 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81439 -2.9735061 -2.9735061 6.9450983 -0.96437175 0.014713351 21.784953 -2.9735061 0 81500 -2.9736841 -2.9736841 -0.07659048 -0.26551473 0.05473016 -0.01898687 -2.9736841 0 81600 -2.973686 -2.973686 0.0036708012 0.0018618773 -0.00045334187 0.0096038681 -2.973686 0 81700 -2.973686 -2.973686 -0.00045458202 -0.00038952359 -0.00052704433 -0.00044717815 -2.973686 0 81800 -2.973686 -2.973686 3.6467154e-06 -5.4570434e-06 9.7246365e-06 6.6725532e-06 -2.973686 0 81900 -2.973686 -2.973686 1.6793644e-05 2.6647249e-06 2.6910113e-05 2.0806094e-05 -2.973686 0 82000 -2.973686 -2.973686 2.8695661e-07 4.6482742e-07 -4.2772646e-08 4.3881504e-07 -2.973686 0 82032 -2.973686 -2.973686 6.3234444e-10 1.8388294e-09 -4.0888393e-10 4.6708788e-10 -2.973686 0 Loop time of 4.05619 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 = -2.97350611083 -2.97368603356 -2.97368603356 Force two-norm initial, final = 0.0309626 3.15425e-12 Force max component initial, final = 0.0299621 2.53045e-12 Final line search alpha, max atom move = 1 2.53045e-12 Iterations, force evaluations = 593 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9242 | 3.9242 | 3.9242 | 0.0 | 96.75 Neigh | 0.0055461 | 0.0055461 | 0.0055461 | 0.0 | 0.14 Comm | 0.033805 | 0.033805 | 0.033805 | 0.0 | 0.83 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.02 Other | | 0.09145 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82032 -2.9721928 -2.9721928 5.8199346 -1.0687536 0.063411011 18.465147 -2.9721928 0 82100 -2.9723213 -2.9723213 -0.47327894 1.3464926 -0.94622209 -1.8201073 -2.9723213 0 82200 -2.9723231 -2.9723231 -0.039806698 0.025031203 -0.10593651 -0.038514784 -2.9723231 0 82300 -2.9723231 -2.9723231 -0.020051985 -0.065310928 0.026741872 -0.021586899 -2.9723231 0 82400 -2.9723232 -2.9723232 0.045668808 0.05049529 0.016741135 0.069769998 -2.9723232 0 82500 -2.9723232 -2.9723232 -0.012726766 -0.014532857 0.0052860267 -0.028933468 -2.9723232 0 82600 -2.9723232 -2.9723232 0.00090802987 -0.00044512325 -0.0017945648 0.0049637777 -2.9723232 0 82700 -2.9723232 -2.9723232 3.5101584e-05 0.00021404224 6.8885301e-05 -0.00017762279 -2.9723232 0 82737 -2.9723232 -2.9723232 1.401093e-06 -1.9395728e-05 6.0795558e-05 -3.7196551e-05 -2.9723232 0 Loop time of 4.74305 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97219278246 -2.97232316089 -2.97232316089 Force two-norm initial, final = 0.0262544 1.13253e-07 Force max component initial, final = 0.0254087 8.36889e-08 Final line search alpha, max atom move = 0.5 4.18445e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5884 | 4.5884 | 4.5884 | 0.0 | 96.74 Neigh | 0.0058088 | 0.0058088 | 0.0058088 | 0.0 | 0.12 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.86 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.03 Other | | 0.1067 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82737 -2.9711204 -2.9711204 4.7211973 -1.0529975 0.044030076 15.172559 -2.9711204 0 82800 -2.9712069 -2.9712069 0.063574294 0.14146366 -0.25253197 0.3017912 -2.9712069 0 82900 -2.9712093 -2.9712093 -0.050973552 -0.024126952 -0.060450257 -0.068343447 -2.9712093 0 83000 -2.9712094 -2.9712094 0.035122303 0.0031515448 0.04912556 0.053089804 -2.9712094 0 83100 -2.9712095 -2.9712095 -0.007598966 -0.020938569 -0.0046588685 0.0028005395 -2.9712095 0 83200 -2.9712095 -2.9712095 -0.0095358086 -0.0065215671 -0.01239612 -0.0096897392 -2.9712095 0 83300 -2.9712095 -2.9712095 -0.00031210727 -0.00018560752 0.0001503396 -0.00090105389 -2.9712095 0 83400 -2.9712095 -2.9712095 2.9759294e-05 -1.4479375e-06 0.00012452174 -3.3795923e-05 -2.9712095 0 83500 -2.9712095 -2.9712095 -2.5257925e-05 -2.0928245e-05 -3.9368275e-05 -1.5477257e-05 -2.9712095 0 83600 -2.9712095 -2.9712095 1.2868914e-06 -3.9864699e-06 3.3443475e-07 7.5127092e-06 -2.9712095 0 83700 -2.9712095 -2.9712095 1.171152e-07 6.8993839e-08 1.5678093e-07 1.2557085e-07 -2.9712095 0 83800 -2.9712095 -2.9712095 -8.7330235e-09 -8.4717892e-09 -6.6445047e-09 -1.1082777e-08 -2.9712095 0 83900 -2.9712095 -2.9712095 1.2720733e-09 -4.2933211e-10 2.1982889e-09 2.047263e-09 -2.9712095 0 84000 -2.9712095 -2.9712095 -3.7413e-10 -1.3870695e-09 7.2305949e-10 -4.5838002e-10 -2.9712095 0 84061 -2.9712095 -2.9712095 -8.0248774e-11 -7.1179488e-11 -7.3509209e-12 -1.6221591e-10 -2.9712095 0 Loop time of 8.92486 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97112044654 -2.97120945796 -2.97120945796 Force two-norm initial, final = 0.0215833 2.68854e-13 Force max component initial, final = 0.020887 2.23312e-13 Final line search alpha, max atom move = 1 2.23312e-13 Iterations, force evaluations = 1324 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6402 | 8.6402 | 8.6402 | 0.0 | 96.81 Neigh | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 0.06 Comm | 0.075472 | 0.075472 | 0.075472 | 0.0 | 0.85 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 0.03 Other | | 0.2015 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84061 -2.9702762 -2.9702762 3.6963506 -0.96826713 0.096136353 11.961183 -2.9702762 0 84100 -2.9703278 -2.9703278 -0.47858383 -0.85242633 -0.61666945 0.033344306 -2.9703278 0 84200 -2.9703319 -2.9703319 -0.2118002 -0.2236549 -0.18543579 -0.2263099 -2.9703319 0 84300 -2.9703323 -2.9703323 -0.049750783 -0.0044782849 -0.014953261 -0.1298208 -2.9703323 0 84400 -2.9703323 -2.9703323 -0.00074258969 0.012222078 0.0053038552 -0.019753703 -2.9703323 0 84500 -2.9703324 -2.9703324 0.022069829 0.059910073 -0.01786148 0.024160895 -2.9703324 0 84600 -2.9703324 -2.9703324 -0.0033843028 0.00019028945 -0.0051337829 -0.005209415 -2.9703324 0 84700 -2.9703324 -2.9703324 0.000832977 0.0013970692 0.00059437076 0.00050749107 -2.9703324 0 84766 -2.9703324 -2.9703324 5.9378843e-07 1.3997342e-05 -6.2316208e-06 -5.9843563e-06 -2.9703324 0 Loop time of 4.84879 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97027619426 -2.97033235851 -2.97033235851 Force two-norm initial, final = 0.0170282 2.47578e-08 Force max component initial, final = 0.0164721 1.92822e-08 Final line search alpha, max atom move = 0.5 9.64112e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6931 | 4.6931 | 4.6931 | 0.0 | 96.79 Neigh | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 0.08 Comm | 0.040852 | 0.040852 | 0.040852 | 0.0 | 0.84 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.03 Other | | 0.1096 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84766 -2.9696478 -2.9696478 2.7286403 -0.76345962 0.061912958 8.8874677 -2.9696478 0 84800 -2.9696775 -2.9696775 -0.97664048 -1.3119696 -0.86549474 -0.7524571 -2.9696775 0 84900 -2.9696792 -2.9696792 0.10514452 0.17765047 0.15648044 -0.018697359 -2.9696792 0 85000 -2.9696793 -2.9696793 -0.0066412864 -0.0049319086 -0.052290468 0.037298518 -2.9696793 0 85100 -2.9696793 -2.9696793 -0.0013145335 0.012192587 -0.0017723235 -0.014363864 -2.9696793 0 85200 -2.9696793 -2.9696793 -0.021157282 -0.028517296 -0.029116659 -0.0058378918 -2.9696793 0 85300 -2.9696793 -2.9696793 9.6818911e-05 9.3080229e-05 9.9790323e-05 9.7586182e-05 -2.9696793 0 85400 -2.9696793 -2.9696793 -7.7886101e-06 -5.4604096e-06 -4.3822472e-06 -1.3523173e-05 -2.9696793 0 85472 -2.9696793 -2.9696793 -7.9939205e-10 -8.0037328e-08 8.2531465e-08 -4.8923133e-09 -2.9696793 0 Loop time of 4.74109 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96964784216 -2.96967932436 -2.96967932436 Force two-norm initial, final = 0.0126561 5.28024e-10 Force max component initial, final = 0.0122427 1.61121e-10 Final line search alpha, max atom move = 0.5 8.05606e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5897 | 4.5897 | 4.5897 | 0.0 | 96.81 Neigh | 0.0045733 | 0.0045733 | 0.0045733 | 0.0 | 0.10 Comm | 0.039648 | 0.039648 | 0.039648 | 0.0 | 0.84 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.03 Other | | 0.1057 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85472 -2.9692258 -2.9692258 1.830064 -0.48977526 0.070385259 5.909582 -2.9692258 0 85500 -2.9692393 -2.9692393 0.038412469 0.072518018 0.053319365 -0.010599975 -2.9692393 0 85600 -2.9692401 -2.9692401 0.023164968 -0.12070444 0.0584187 0.13178065 -2.9692401 0 85700 -2.9692402 -2.9692402 0.002526441 0.009941039 -0.010713696 0.0083519804 -2.9692402 0 85800 -2.9692402 -2.9692402 0.0042564941 -0.0021289726 0.0047720625 0.010126393 -2.9692402 0 85900 -2.9692402 -2.9692402 -0.0059219302 -0.0037300474 -0.0025083869 -0.011527356 -2.9692402 0 86000 -2.9692402 -2.9692402 -0.0015833801 -0.0016774667 -0.0017630442 -0.0013096296 -2.9692402 0 86100 -2.9692402 -2.9692402 -4.6029523e-05 -0.00016848657 -0.00016009984 0.00019049784 -2.9692402 0 86200 -2.9692402 -2.9692402 1.9719604e-06 1.3944957e-05 -1.0335e-05 2.3059246e-06 -2.9692402 0 86300 -2.9692402 -2.9692402 1.2287378e-05 1.9407908e-05 -2.1211797e-05 3.8666022e-05 -2.9692402 0 86400 -2.9692402 -2.9692402 4.6691752e-08 -7.1095776e-08 7.9443078e-08 1.3172795e-07 -2.9692402 0 86500 -2.9692402 -2.9692402 3.4931214e-08 -1.3458369e-08 8.6553645e-08 3.1698365e-08 -2.9692402 0 86531 -2.9692402 -2.9692402 -5.2953703e-08 -5.4255274e-08 -5.0877275e-08 -5.372856e-08 -2.9692402 0 Loop time of 7.17894 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96922584978 -2.96924016914 -2.96924016914 Force two-norm initial, final = 0.00841559 1.26676e-10 Force max component initial, final = 0.00814241 7.47668e-11 Final line search alpha, max atom move = 1 7.47668e-11 Iterations, force evaluations = 1059 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9559 | 6.9559 | 6.9559 | 0.0 | 96.89 Neigh | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.03 Comm | 0.058833 | 0.058833 | 0.058833 | 0.0 | 0.82 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.02 Other | | 0.1598 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86531 -2.9690055 -2.9690055 0.97091564 -0.25078136 0.037457032 3.1260712 -2.9690055 0 86600 -2.9690095 -2.9690095 0.02233897 0.070461293 -0.015211149 0.011766765 -2.9690095 0 86700 -2.9690095 -2.9690095 0.009376107 0.0079554777 0.01794353 0.0022293129 -2.9690095 0 86800 -2.9690095 -2.9690095 0.00013157983 0.00039165888 -6.0857788e-05 6.3938388e-05 -2.9690095 0 86900 -2.9690095 -2.9690095 4.8864025e-06 6.5825782e-06 1.2414824e-05 -4.3381948e-06 -2.9690095 0 87000 -2.9690095 -2.9690095 -5.6820311e-07 -3.6395333e-07 -4.3451937e-07 -9.0613663e-07 -2.9690095 0 87100 -2.9690095 -2.9690095 -8.384734e-09 -2.0681982e-08 -2.5437411e-08 2.0965191e-08 -2.9690095 0 87200 -2.9690095 -2.9690095 1.2026616e-08 9.3827767e-09 1.3675975e-08 1.3021096e-08 -2.9690095 0 87300 -2.9690095 -2.9690095 -4.7898265e-10 9.6096321e-10 -7.8840946e-10 -1.6095017e-09 -2.9690095 0 87365 -2.9690095 -2.9690095 1.1422935e-10 -5.2126954e-12 7.1383704e-11 2.7651705e-10 -2.9690095 0 Loop time of 5.67612 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 = -2.96900550383 -2.96900950003 -2.96900950003 Force two-norm initial, final = 0.00444787 4.19391e-13 Force max component initial, final = 0.00430786 3.81054e-13 Final line search alpha, max atom move = 1 3.81054e-13 Iterations, force evaluations = 834 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5018 | 5.5018 | 5.5018 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04651 | 0.04651 | 0.04651 | 0.0 | 0.82 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.03 Other | | 0.1261 | | | 2.22 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: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87365 -2.9689834 -2.9689834 0.03567432 -0.098303969 -0.097992615 0.30331954 -2.9689834 0 87400 -2.9689834 -2.9689834 0.0084066606 0.019633591 -0.0061099872 0.011696378 -2.9689834 0 87500 -2.9689835 -2.9689835 -0.0052332774 0.00029071163 -0.013096153 -0.0028943906 -2.9689835 0 87600 -2.9689835 -2.9689835 -0.00012213875 0.0013448914 -0.0014761364 -0.00023517125 -2.9689835 0 87700 -2.9689835 -2.9689835 0.00044134683 0.00078846226 1.6123813e-05 0.00051945442 -2.9689835 0 87800 -2.9689835 -2.9689835 0.00014219978 -4.2196364e-05 0.00019478537 0.00027401032 -2.9689835 0 87900 -2.9689835 -2.9689835 1.8250048e-06 3.8572388e-06 -8.6889313e-07 2.4866687e-06 -2.9689835 0 88000 -2.9689835 -2.9689835 1.856716e-09 -1.846094e-10 2.2258554e-09 3.5289021e-09 -2.9689835 0 88083 -2.9689835 -2.9689835 6.1557947e-10 7.1969514e-10 2.4043042e-10 8.8661285e-10 -2.9689835 0 Loop time of 4.79168 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96898340575 -2.96898345094 -2.96898345094 Force two-norm initial, final = 0.000473982 1.66659e-12 Force max component initial, final = 0.000418021 1.22189e-12 Final line search alpha, max atom move = 1 1.22189e-12 Iterations, force evaluations = 718 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6417 | 4.6417 | 4.6417 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.85 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.03 Other | | 0.1078 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88083 -2.9691582 -2.9691582 -0.69343009 0.2147604 0.021402474 -2.3164532 -2.9691582 0 88100 -2.9691601 -2.9691601 0.62749975 0.15610955 0.5629332 1.1634565 -2.9691601 0 88200 -2.9691605 -2.9691605 0.007502632 -0.011873184 -0.0052290287 0.039610108 -2.9691605 0 88300 -2.9691605 -2.9691605 -0.00025702889 -0.00018723449 -0.0011009392 0.00051708707 -2.9691605 0 88363 -2.9691605 -2.9691605 3.0198732e-05 1.7793154e-05 3.6662084e-05 3.6140958e-05 -2.9691605 0 Loop time of 1.92434 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96915818247 -2.96916046427 -2.96916046427 Force two-norm initial, final = 0.00329959 8.1807e-08 Force max component initial, final = 0.00319245 5.05235e-08 Final line search alpha, max atom move = 1 5.05235e-08 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8643 | 1.8643 | 1.8643 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016116 | 0.016116 | 0.016116 | 0.0 | 0.84 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.03 Other | | 0.04333 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88363 -2.9695318 -2.9695318 -1.4614565 0.47913174 -0.013207464 -4.8502936 -2.9695318 0 88400 -2.9695415 -2.9695415 0.091552028 0.077513037 0.044325123 0.15281792 -2.9695415 0 88500 -2.9695422 -2.9695422 -0.0087877513 0.01877027 0.0093201721 -0.054453696 -2.9695422 0 88600 -2.9695422 -2.9695422 -0.0025224403 -0.013571207 -0.0079145573 0.013918444 -2.9695422 0 88700 -2.9695422 -2.9695422 0.0053172094 0.0068809705 0.013965549 -0.0048948917 -2.9695422 0 88800 -2.9695422 -2.9695422 -0.00054084584 -0.00021922532 -0.00031992013 -0.0010833921 -2.9695422 0 88900 -2.9695422 -2.9695422 7.4458324e-05 9.3951438e-05 5.9138954e-05 7.0284579e-05 -2.9695422 0 89000 -2.9695422 -2.9695422 -9.811854e-06 -1.7376403e-05 -5.7898087e-06 -6.2693501e-06 -2.9695422 0 89068 -2.9695422 -2.9695422 -6.8419616e-08 -7.675601e-07 8.5381882e-08 4.7691937e-07 -2.9695422 0 Loop time of 4.79396 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96953176506 -2.9695421966 -2.9695421966 Force two-norm initial, final = 0.0069187 1.45071e-09 Force max component initial, final = 0.00668409 1.05761e-09 Final line search alpha, max atom move = 0.5 5.28806e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6442 | 4.6442 | 4.6442 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040085 | 0.040085 | 0.040085 | 0.0 | 0.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.03 Other | | 0.1082 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89068 -2.9701113 -2.9701113 -2.388665 0.5073049 -0.13665718 -7.5366426 -2.9701113 0 89100 -2.9701335 -2.9701335 0.3114264 -0.11064962 1.0318633 0.013065523 -2.9701335 0 89200 -2.970136 -2.970136 -0.23345683 -0.50005849 -0.27276547 0.072453481 -2.970136 0 89300 -2.9701364 -2.9701364 0.054712443 0.00020444432 0.13993278 0.024000104 -2.9701364 0 89400 -2.9701364 -2.9701364 -0.028657524 -0.052231683 -0.0395719 0.0058310103 -2.9701364 0 89500 -2.9701364 -2.9701364 -0.00055584437 -0.00061277061 0.0022067171 -0.0032614796 -2.9701364 0 89600 -2.9701364 -2.9701364 -0.00017980936 -0.00042028085 0.00016600902 -0.00028515625 -2.9701364 0 89681 -2.9701364 -2.9701364 6.1030446e-07 8.4303118e-07 3.9779511e-07 5.9008709e-07 -2.9701364 0 Loop time of 4.11706 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 = -2.97011133748 -2.97013641439 -2.97013641439 Force two-norm initial, final = 0.0107159 1.65364e-09 Force max component initial, final = 0.0103848 1.16136e-09 Final line search alpha, max atom move = 1 1.16136e-09 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.987 | 3.987 | 3.987 | 0.0 | 96.84 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.04 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 0.84 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.03 Other | | 0.09245 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89681 -2.9709061 -2.9709061 -3.0814958 0.80642792 -0.035043382 -10.015872 -2.9709061 0 89700 -2.9709468 -2.9709468 -0.32925706 -0.37831341 0.7933094 -1.4027672 -2.9709468 0 89800 -2.9709515 -2.9709515 0.11473682 0.32742195 0.31314062 -0.29635212 -2.9709515 0 89900 -2.9709516 -2.9709516 0.01077817 0.018369593 0.015957065 -0.0019921474 -2.9709516 0 90000 -2.9709516 -2.9709516 0.0025275411 0.0023795964 0.0047606445 0.00044238231 -2.9709516 0 90100 -2.9709516 -2.9709516 -0.0016973539 0.0003148927 -0.00082511016 -0.0045818442 -2.9709516 0 90200 -2.9709516 -2.9709516 0.00013748297 0.00021384144 9.2870544e-05 0.00010573692 -2.9709516 0 90300 -2.9709516 -2.9709516 -2.813489e-05 -4.2214146e-05 -0.00014651527 0.00010432474 -2.9709516 0 90387 -2.9709516 -2.9709516 -8.4449101e-09 -7.9971405e-08 2.7752575e-07 -2.2288908e-07 -2.9709516 0 Loop time of 4.80797 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97090611582 -2.97095157804 -2.97095157804 Force two-norm initial, final = 0.0142565 1.90332e-08 Force max component initial, final = 0.013798 4.20445e-09 Final line search alpha, max atom move = 0.5 2.10222e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6554 | 4.6554 | 4.6554 | 0.0 | 96.83 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.04 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 0.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.03 Other | | 0.1089 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90387 -2.9719265 -2.9719265 -3.9240918 0.8406442 -0.066608415 -12.546311 -2.9719265 0 90400 -2.9719876 -2.9719876 -3.6291714 -0.00027684376 -4.1970028 -6.6902345 -2.9719876 0 90500 -2.9719991 -2.9719991 0.035582276 0.008441749 0.14260684 -0.044301764 -2.9719991 0 90600 -2.9719992 -2.9719992 -0.040258048 -0.053549123 -0.10080491 0.033579884 -2.9719992 0 90700 -2.9719992 -2.9719992 -0.0013568593 0.003311963 -0.00031680059 -0.0070657402 -2.9719992 0 90800 -2.9719992 -2.9719992 -7.5788225e-05 0.00013295753 0.00027290939 -0.00063323159 -2.9719992 0 90900 -2.9719992 -2.9719992 -7.4419743e-05 -8.3141838e-05 0.00080040161 -0.000940519 -2.9719992 0 91000 -2.9719992 -2.9719992 6.3922107e-07 7.5692481e-06 1.0474984e-06 -6.6990833e-06 -2.9719992 0 91003 -2.9719992 -2.9719992 2.3653023e-05 1.7740871e-05 3.4181156e-05 1.9037044e-05 -2.9719992 0 Loop time of 4.2594 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97192648015 -2.97199921449 -2.97199921449 Force two-norm initial, final = 0.0178419 5.9372e-08 Force max component initial, final = 0.0172793 4.70613e-08 Final line search alpha, max atom move = 1 4.70613e-08 Iterations, force evaluations = 616 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1242 | 4.1242 | 4.1242 | 0.0 | 96.83 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.05 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 0.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.0963 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91003 -2.9731869 -2.9731869 -4.7212026 0.91902223 -0.089278073 -14.993352 -2.9731869 0 91100 -2.9732926 -2.9732926 -0.052678189 -0.13307455 -0.91807977 0.89311975 -2.9732926 0 91200 -2.9732933 -2.9732933 0.051391253 -0.048451079 0.10693689 0.095687952 -2.9732933 0 91300 -2.9732933 -2.9732933 0.063144416 0.099195142 0.029866988 0.06037112 -2.9732933 0 91400 -2.9732933 -2.9732933 0.00096036452 -0.00025418198 0.001603461 0.0015318145 -2.9732933 0 91500 -2.9732933 -2.9732933 -0.00018884638 -0.0030604328 0.0011242652 0.0013696285 -2.9732933 0 91600 -2.9732933 -2.9732933 1.1574564e-05 0.00016174553 -4.0673116e-05 -8.6348727e-05 -2.9732933 0 91700 -2.9732933 -2.9732933 -5.3084306e-05 -0.00016439201 -4.5593448e-06 9.6984402e-06 -2.9732933 0 91710 -2.9732933 -2.9732933 9.79142e-08 6.492385e-08 2.140942e-07 1.4724555e-08 -2.9732933 0 Loop time of 4.68857 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97318694363 -2.97329330827 -2.97329330827 Force two-norm initial, final = 0.0213191 1.83625e-08 Force max component initial, final = 0.0206424 4.11923e-09 Final line search alpha, max atom move = 0.5 2.05962e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.539 | 4.539 | 4.539 | 0.0 | 96.81 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.05 Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.03 Other | | 0.1056 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91710 -2.9746995 -2.9746995 -5.5544958 0.78932413 -0.043564528 -17.409247 -2.9746995 0 91800 -2.9748456 -2.9748456 -0.24119952 -0.45482042 -0.47804525 0.20926712 -2.9748456 0 91900 -2.974846 -2.974846 -0.03332086 -0.052036999 0.031732953 -0.079658534 -2.974846 0 92000 -2.974846 -2.974846 -0.0064557534 0.0039050135 -0.017718256 -0.0055540178 -2.974846 0 92100 -2.974846 -2.974846 -5.3869686e-05 -7.4446951e-05 3.8146907e-05 -0.00012530902 -2.974846 0 92200 -2.974846 -2.974846 0.00011969358 0.00015871554 0.00012977212 7.059308e-05 -2.974846 0 92300 -2.974846 -2.974846 -5.7888772e-07 -3.0985087e-06 3.2654529e-07 1.0353003e-06 -2.974846 0 92400 -2.974846 -2.974846 -1.0737659e-08 5.6324344e-08 -2.5402812e-08 -6.3134509e-08 -2.974846 0 92422 -2.974846 -2.974846 1.9471418e-09 1.7782603e-09 2.2186176e-09 1.8445476e-09 -2.974846 0 Loop time of 4.85576 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97469948797 -2.97484603784 -2.97484603784 Force two-norm initial, final = 0.0247371 2.04335e-11 Force max component initial, final = 0.0239586 4.1013e-12 Final line search alpha, max atom move = 0.5 2.05065e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7015 | 4.7015 | 4.7015 | 0.0 | 96.82 Neigh | 0.003576 | 0.003576 | 0.003576 | 0.0 | 0.07 Comm | 0.040539 | 0.040539 | 0.040539 | 0.0 | 0.83 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.03 Other | | 0.1087 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92422 -2.9764732 -2.9764732 -6.3539042 0.58420896 0.021145109 -19.667067 -2.9764732 0 92500 -2.9766579 -2.9766579 1.3982764 1.2647784 1.8561114 1.0739393 -2.9766579 0 92600 -2.9766637 -2.9766637 -0.15381035 -0.32913534 -0.14805912 0.015763395 -2.9766637 0 92700 -2.9766645 -2.9766645 -0.18603945 -0.41181784 -0.13460235 -0.011698139 -2.9766645 0 92800 -2.9766648 -2.9766648 0.01729441 -0.041587962 -0.03456424 0.12803543 -2.9766648 0 92900 -2.9766648 -2.9766648 0.032200147 0.024109624 0.027230216 0.0452606 -2.9766648 0 93000 -2.9766648 -2.9766648 0.0034999304 0.0056554726 0.0057687917 -0.0009244731 -2.9766648 0 93100 -2.9766648 -2.9766648 -1.305171e-06 8.9424019e-06 6.8386162e-06 -1.9696531e-05 -2.9766648 0 93128 -2.9766648 -2.9766648 1.5549766e-09 -8.2300184e-07 6.5793555e-07 1.6973123e-07 -2.9766648 0 Loop time of 4.70093 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97647320371 -2.97666482922 -2.97666482922 Force two-norm initial, final = 0.0279369 7.24828e-09 Force max component initial, final = 0.0270529 1.86359e-09 Final line search alpha, max atom move = 0.5 9.31796e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5489 | 4.5489 | 4.5489 | 0.0 | 96.77 Neigh | 0.0042617 | 0.0042617 | 0.0042617 | 0.0 | 0.09 Comm | 0.040168 | 0.040168 | 0.040168 | 0.0 | 0.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.03 Other | | 0.1062 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93128 -2.9785071 -2.9785071 -7.102708 0.20440784 0.19678324 -21.709315 -2.9785071 0 93200 -2.9787442 -2.9787442 0.38482278 0.38036005 0.14370386 0.63040444 -2.9787442 0 93300 -2.9787463 -2.9787463 0.014927959 0.087828669 0.02928847 -0.072333263 -2.9787463 0 93400 -2.9787464 -2.9787464 -0.019601703 0.0013959162 -0.016226038 -0.043974986 -2.9787464 0 93500 -2.9787465 -2.9787465 -0.0014805062 -0.00063313422 -0.0019309721 -0.0018774125 -2.9787465 0 93600 -2.9787465 -2.9787465 0.0011061942 -0.0037671176 0.012595115 -0.0055094151 -2.9787465 0 93700 -2.9787465 -2.9787465 0.0059251607 0.009788128 0.0094188155 -0.0014314616 -2.9787465 0 93800 -2.9787465 -2.9787465 0.0039358904 0.006053399 0.0013739739 0.0043802983 -2.9787465 0 93891 -2.9787465 -2.9787465 -2.945812e-05 -6.3857947e-05 7.0865123e-06 -3.1602925e-05 -2.9787465 0 Loop time of 5.15177 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97850714987 -2.97874647607 -2.97874647607 Force two-norm initial, final = 0.0308343 5.85835e-07 Force max component initial, final = 0.029846 1.41045e-07 Final line search alpha, max atom move = 0.5 7.05225e-08 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9867 | 4.9867 | 4.9867 | 0.0 | 96.80 Neigh | 0.0034719 | 0.0034719 | 0.0034719 | 0.0 | 0.07 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.84 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.03 Other | | 0.1167 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93891 -2.9807818 -2.9807818 -7.718593 -0.39825624 0.40651816 -23.164041 -2.9807818 0 93900 -2.9809794 -2.9809794 -4.0388757 -4.5338902 -4.8581961 -2.7245409 -2.9809794 0 94000 -2.9810617 -2.9810617 -0.17583876 0.25294193 0.33338766 -1.1138459 -2.9810617 0 94100 -2.9810623 -2.9810623 -0.051254966 0.047885954 -0.1216438 -0.080007056 -2.9810623 0 94200 -2.9810624 -2.9810624 -0.083699277 -0.072007687 -0.092831603 -0.086258542 -2.9810624 0 94300 -2.9810624 -2.9810624 -0.0063062839 -0.0068066154 0.0027920094 -0.014904246 -2.9810624 0 94400 -2.9810624 -2.9810624 0.013443944 0.013263256 0.022146949 0.0049216262 -2.9810624 0 94500 -2.9810624 -2.9810624 0.00010277901 0.0001731299 -0.00040396425 0.00053917138 -2.9810624 0 94536 -2.9810624 -2.9810624 4.1146142e-05 3.4341143e-05 5.6524012e-05 3.2573271e-05 -2.9810624 0 Loop time of 4.36639 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 = -2.98078180246 -2.98106239573 -2.98106239573 Force two-norm initial, final = 0.0329283 1.06592e-07 Force max component initial, final = 0.031827 7.76194e-08 Final line search alpha, max atom move = 1 7.76194e-08 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2252 | 4.2252 | 4.2252 | 0.0 | 96.77 Neigh | 0.0047843 | 0.0047843 | 0.0047843 | 0.0 | 0.11 Comm | 0.036647 | 0.036647 | 0.036647 | 0.0 | 0.84 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.03 Other | | 0.09848 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94536 -2.9832304 -2.9832304 -8.1646109 -1.2013342 0.68280635 -23.975305 -2.9832304 0 94600 -2.9835237 -2.9835237 -1.0014692 -0.0321295 -1.9368578 -1.0354202 -2.9835237 0 94700 -2.9835353 -2.9835353 0.40006217 0.02620047 0.63951178 0.53447427 -2.9835353 0 94800 -2.983536 -2.983536 0.096222713 -0.0074476982 0.1438896 0.15222624 -2.983536 0 94900 -2.9835361 -2.9835361 -0.086344698 -0.16230106 -0.12949052 0.032757485 -2.9835361 0 95000 -2.9835361 -2.9835361 -0.001739169 -0.0020250049 0.0010438718 -0.0042363741 -2.9835361 0 95100 -2.9835361 -2.9835361 -8.6445466e-06 5.4294799e-06 -1.8739747e-05 -1.2623373e-05 -2.9835361 0 95200 -2.9835361 -2.9835361 -1.0961695e-07 -1.980041e-07 -1.374435e-07 6.5967585e-09 -2.9835361 0 95203 -2.9835361 -2.9835361 8.8380385e-07 2.2829117e-06 1.6055351e-07 2.0794638e-07 -2.9835361 0 Loop time of 4.52632 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98323039505 -2.98353611149 -2.98353611149 Force two-norm initial, final = 0.0341352 3.16487e-09 Force max component initial, final = 0.0329212 3.13239e-09 Final line search alpha, max atom move = 1 3.13239e-09 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3782 | 4.3782 | 4.3782 | 0.0 | 96.73 Neigh | 0.0058992 | 0.0058992 | 0.0058992 | 0.0 | 0.13 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.84 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.03 Other | | 0.1026 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95203 -2.9857258 -2.9857258 -8.1013334 -2.1870032 1.2844596 -23.401457 -2.9857258 0 95300 -2.9860119 -2.9860119 -0.53817684 0.25064981 -1.6275081 -0.23767225 -2.9860119 0 95400 -2.9860231 -2.9860231 0.1091225 -0.31013792 -0.076098255 0.71360368 -2.9860231 0 95500 -2.9860241 -2.9860241 0.018926193 -0.094907328 0.082151442 0.069534466 -2.9860241 0 95600 -2.9860241 -2.9860241 -0.063272258 -0.026013021 -0.074084739 -0.089719013 -2.9860241 0 95700 -2.9860242 -2.9860242 0.0036835382 -0.01045621 0.018716927 0.0027898976 -2.9860242 0 95800 -2.9860242 -2.9860242 0.0057821185 0.0042486291 0.0076350293 0.0054626971 -2.9860242 0 95900 -2.9860242 -2.9860242 -5.0462848e-05 0.0018884622 -0.0018200915 -0.00021975925 -2.9860242 0 96000 -2.9860242 -2.9860242 4.4284029e-05 0.00014496303 0.00016354117 -0.00017565211 -2.9860242 0 96056 -2.9860242 -2.9860242 0.00020187447 0.00031483418 0.00034620644 -5.5417198e-05 -2.9860242 0 Loop time of 5.92561 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 = -2.98572580486 -2.98602419821 -2.98602419821 Force two-norm initial, final = 0.0334699 6.63624e-07 Force max component initial, final = 0.032113 4.74802e-07 Final line search alpha, max atom move = 1 4.74802e-07 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7317 | 5.7317 | 5.7317 | 0.0 | 96.73 Neigh | 0.0076146 | 0.0076146 | 0.0076146 | 0.0 | 0.13 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 0.85 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.03 Other | | 0.1341 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 96056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96056 -2.988055 -2.988055 -7.425736 -3.3955287 2.1259927 -21.007672 -2.988055 0 96100 -2.9882676 -2.9882676 -1.448825 -1.7450865 -2.3636963 -0.23769234 -2.9882676 0 96200 -2.9882894 -2.9882894 0.34886097 -0.20065338 -0.0036122278 1.2508485 -2.9882894 0 96300 -2.9882951 -2.9882951 0.11752196 -0.13046894 0.089974517 0.39306029 -2.9882951 0 96400 -2.9882964 -2.9882964 0.20736195 0.25128413 0.28195379 0.088847922 -2.9882964 0 96500 -2.9882969 -2.9882969 0.013065856 0.0091139973 0.0041268958 0.025956675 -2.9882969 0 96600 -2.9882969 -2.9882969 0.00080691547 -0.0008434146 -0.0021492595 0.0054134205 -2.9882969 0 96663 -2.9882969 -2.9882969 -2.7445121e-05 -0.00011003074 -0.00016402234 0.00019171772 -2.9882969 0 Loop time of 4.11284 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98805499455 -2.9882969241 -2.9882969241 Force two-norm initial, final = 0.0304039 3.83367e-07 Force max component initial, final = 0.0288107 2.6296e-07 Final line search alpha, max atom move = 1 2.6296e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9761 | 3.9761 | 3.9761 | 0.0 | 96.67 Neigh | 0.0082152 | 0.0082152 | 0.0082152 | 0.0 | 0.20 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 0.84 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.03 Other | | 0.09273 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96663 -2.9899216 -2.9899216 -6.0356232 -4.6997895 3.1670028 -16.574083 -2.9899216 0 96700 -2.9900505 -2.9900505 -0.29518097 -0.66621865 1.1947963 -1.4141206 -2.9900505 0 96800 -2.9900661 -2.9900661 0.47228087 0.007649753 0.61532215 0.79387071 -2.9900661 0 96900 -2.990069 -2.990069 0.0099321805 0.13084621 -0.1778541 0.076804436 -2.990069 0 97000 -2.9900692 -2.9900692 0.013902163 0.035676892 0.073924827 -0.06789523 -2.9900692 0 97100 -2.9900692 -2.9900692 0.0088261095 -0.0040762766 0.046412455 -0.015857849 -2.9900692 0 97200 -2.9900692 -2.9900692 -0.037078183 -0.015039175 -0.038268104 -0.05792727 -2.9900692 0 97300 -2.9900692 -2.9900692 -0.0097018232 -0.014258725 -0.0056548476 -0.0091918967 -2.9900692 0 97400 -2.9900692 -2.9900692 -0.0001313493 -0.0001532479 -0.00099738538 0.00075658537 -2.9900692 0 97500 -2.9900692 -2.9900692 0.00016257009 0.00027567053 0.0011616622 -0.00094962247 -2.9900692 0 97600 -2.9900692 -2.9900692 -7.1431057e-05 -0.00020025493 -0.00055258035 0.00053854211 -2.9900692 0 97700 -2.9900692 -2.9900692 7.1344405e-06 3.1979505e-05 5.9673864e-05 -7.0250047e-05 -2.9900692 0 97720 -2.9900692 -2.9900692 4.3821316e-09 6.2023403e-08 -1.4571104e-07 9.6834037e-08 -2.9900692 0 Loop time of 7.33961 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98992159971 -2.99006922821 -2.99006922821 Force two-norm initial, final = 0.0248306 1.46875e-08 Force max component initial, final = 0.0227186 2.8078e-09 Final line search alpha, max atom move = 0.5 1.4039e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1054 | 7.1054 | 7.1054 | 0.0 | 96.81 Neigh | 0.0052888 | 0.0052888 | 0.0052888 | 0.0 | 0.07 Comm | 0.061569 | 0.061569 | 0.061569 | 0.0 | 0.84 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.03 Other | | 0.1651 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97720 -2.991047 -2.991047 -3.7488278 -5.8020614 4.4858088 -9.9302309 -2.991047 0 97800 -2.9910973 -2.9910973 -0.0057621898 0.33335805 -0.099419925 -0.25122469 -2.9910973 0 97900 -2.9910984 -2.9910984 0.0033047862 -0.089378481 0.035686875 0.063605965 -2.9910984 0 98000 -2.9910985 -2.9910985 0.01988344 0.049640831 -0.028586356 0.038595845 -2.9910985 0 98100 -2.9910985 -2.9910985 -0.00014127514 -0.00091905444 0.00068409862 -0.00018886959 -2.9910985 0 98200 -2.9910985 -2.9910985 0.0004315731 -0.00070419552 0.0014073287 0.00059158607 -2.9910985 0 98300 -2.9910985 -2.9910985 0.00015267635 0.00053315892 -0.00026877299 0.00019364311 -2.9910985 0 98304 -2.9910985 -2.9910985 0.00015582483 8.4940062e-05 0.00023726403 0.00014527041 -2.9910985 0 Loop time of 3.99236 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9910469787 -2.99109846377 -2.99109846377 Force two-norm initial, final = 0.0173303 4.91506e-07 Force max component initial, final = 0.0136063 3.24946e-07 Final line search alpha, max atom move = 1 3.24946e-07 Iterations, force evaluations = 584 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8633 | 3.8633 | 3.8633 | 0.0 | 96.77 Neigh | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 0.10 Comm | 0.033968 | 0.033968 | 0.033968 | 0.0 | 0.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Other | | 0.09005 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98304 -2.9913119 -2.9913119 -0.90315598 -5.9967467 5.4590983 -2.1718196 -2.9913119 0 98400 -2.9913161 -2.9913161 0.0063912254 -0.018096533 0.0048519125 0.032418297 -2.9913161 0 98500 -2.9913161 -2.9913161 0.0004216314 0.00040699162 -0.0015120298 0.0023699324 -2.9913161 0 98600 -2.9913161 -2.9913161 -1.2395452e-05 -3.2060685e-05 -2.5702246e-05 2.0576575e-05 -2.9913161 0 98660 -2.9913161 -2.9913161 -7.2855094e-09 -1.0171409e-07 1.3282503e-07 -5.2967462e-08 -2.9913161 0 Loop time of 2.34924 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99131185672 -2.99131606209 -2.99131606209 Force two-norm initial, final = 0.0115286 4.5476e-09 Force max component initial, final = 0.00821482 1.02922e-09 Final line search alpha, max atom move = 0.5 5.14608e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2772 | 2.2772 | 2.2772 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.03 Other | | 0.05174 | | | 2.20 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98660 -2.9907274 -2.9907274 2.2938887 0.46599521 0.56127003 5.8544009 -2.9907274 0 98700 -2.9907428 -2.9907428 -0.05852912 0.0071875728 0.029686896 -0.21246183 -2.9907428 0 98800 -2.9907436 -2.9907436 0.058667168 0.082156184 0.036988838 0.056856481 -2.9907436 0 98900 -2.9907436 -2.9907436 -0.0074804973 -0.0033559295 -0.014530219 -0.0045553436 -2.9907436 0 99000 -2.9907436 -2.9907436 0.00040281972 0.00066629448 0.00038520636 0.00015695833 -2.9907436 0 99013 -2.9907436 -2.9907436 5.781125e-05 -8.0324888e-05 0.00028720845 -3.3449818e-05 -2.9907436 0 Loop time of 2.39887 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99072742352 -2.99074362182 -2.99074362182 Force two-norm initial, final = 0.00838864 5.05874e-07 Force max component initial, final = 0.00801941 3.93478e-07 Final line search alpha, max atom move = 0.5 1.96739e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3221 | 2.3221 | 2.3221 | 0.0 | 96.80 Neigh | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.10 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 0.83 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.03 Other | | 0.05361 | | | 2.23 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99013 -2.9901412 -2.9901412 2.1617251 -5.2390416 5.8031939 5.9210231 -2.9901412 0 99100 -2.9901595 -2.9901595 0.19170119 0.42933872 -0.15030927 0.29607411 -2.9901595 0 99200 -2.99016 -2.99016 -0.11809534 -0.18152529 -0.051892985 -0.12086775 -2.99016 0 99300 -2.99016 -2.99016 0.0095654917 0.024092074 0.0023592779 0.0022451232 -2.99016 0 99400 -2.99016 -2.99016 -0.003237221 -0.0016481035 -0.0036019078 -0.0044616517 -2.99016 0 99500 -2.99016 -2.99016 4.6958869e-05 6.5100141e-05 3.1517116e-05 4.4259349e-05 -2.99016 0 99582 -2.99016 -2.99016 2.1360404e-06 2.502166e-06 2.4885472e-06 1.4174081e-06 -2.99016 0 Loop time of 3.88613 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99014116741 -2.99016002976 -2.99016002976 Force two-norm initial, final = 0.0136368 5.22429e-09 Force max component initial, final = 0.00811173 3.42923e-09 Final line search alpha, max atom move = 1 3.42923e-09 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7618 | 3.7618 | 3.7618 | 0.0 | 96.80 Neigh | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.06 Comm | 0.033449 | 0.033449 | 0.033449 | 0.0 | 0.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.03 Other | | 0.0873 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99582 -2.9891592 -2.9891592 3.6953738 -4.6101894 5.7024914 9.9938193 -2.9891592 0 99600 -2.9891987 -2.9891987 0.09640724 0.97598616 1.2265101 -1.9132745 -2.9891987 0 99700 -2.989205 -2.989205 0.25695987 0.39980243 -0.13416482 0.50524201 -2.989205 0 99800 -2.9892061 -2.9892061 -0.10190964 -0.16894705 -0.013804221 -0.12297765 -2.9892061 0 99900 -2.9892061 -2.9892061 0.027816544 0.047618279 0.0068306795 0.029000673 -2.9892061 0 100000 -2.9892061 -2.9892061 0.0074724784 0.012378064 0.0090011391 0.001038232 -2.9892061 0 100100 -2.9892061 -2.9892061 0.020140208 0.023242282 0.019645476 0.017532867 -2.9892061 0 100200 -2.9892061 -2.9892061 0.00067932901 0.00052698383 0.00072562452 0.00078537868 -2.9892061 0 100300 -2.9892061 -2.9892061 4.5067068e-05 0.00037829212 0.00011832076 -0.00036141168 -2.9892061 0 100302 -2.9892061 -2.9892061 -1.4342926e-06 -2.4062216e-05 -3.7660636e-06 2.3525402e-05 -2.9892061 0 Loop time of 4.86237 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98915915244 -2.98920613276 -2.98920613276 Force two-norm initial, final = 0.0174164 1.96109e-07 Force max component initial, final = 0.0136931 3.47322e-08 Final line search alpha, max atom move = 0.5 1.73661e-08 Iterations, force evaluations = 720 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7082 | 4.7082 | 4.7082 | 0.0 | 96.83 Neigh | 0.0037911 | 0.0037911 | 0.0037911 | 0.0 | 0.08 Comm | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.84 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.1082 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100302 -2.988065 -2.988065 4.2251491 -3.9737897 5.2044253 11.444812 -2.988065 0 100400 -2.9881233 -2.9881233 0.67002536 0.42628503 0.52285621 1.0609348 -2.9881233 0 100500 -2.9881248 -2.9881248 0.12014895 0.12931779 0.13268142 0.098447649 -2.9881248 0 100600 -2.9881249 -2.9881249 0.011615294 0.038342508 0.032127994 -0.035624621 -2.9881249 0 100700 -2.9881249 -2.9881249 -0.0040985746 -0.0062344666 0.0006003847 -0.0066616418 -2.9881249 0 100800 -2.9881249 -2.9881249 -0.0090925858 -0.0049055582 -0.017290107 -0.0050820925 -2.9881249 0 100900 -2.9881249 -2.9881249 -0.0063446038 -0.0072867624 -0.010602397 -0.0011446522 -2.9881249 0 101000 -2.9881249 -2.9881249 -0.00028559868 -0.00041918693 -0.00014101206 -0.00029659705 -2.9881249 0 101006 -2.9881249 -2.9881249 -2.0209639e-05 4.524415e-05 1.6694895e-05 -0.00012256796 -2.9881249 0 Loop time of 4.83022 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9880650449 -2.9881249113 -2.9881249113 Force two-norm initial, final = 0.0185981 2.82473e-07 Force max component initial, final = 0.0156845 1.67963e-07 Final line search alpha, max atom move = 0.5 8.39813e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6773 | 4.6773 | 4.6773 | 0.0 | 96.83 Neigh | 0.0039151 | 0.0039151 | 0.0039151 | 0.0 | 0.08 Comm | 0.040234 | 0.040234 | 0.040234 | 0.0 | 0.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.03 Other | | 0.1074 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101006 -2.9870351 -2.9870351 4.0233471 -3.134955 4.4190923 10.785904 -2.9870351 0 101100 -2.9870884 -2.9870884 -0.012627313 0.020524269 0.16766544 -0.22607165 -2.9870884 0 101200 -2.9870895 -2.9870895 0.074626969 0.10617827 0.11499601 0.0027066251 -2.9870895 0 101300 -2.9870897 -2.9870897 -0.021025182 -0.026222419 0.004293227 -0.041146355 -2.9870897 0 101400 -2.9870897 -2.9870897 -0.0049433103 -0.015058035 -0.00081116721 0.0010392719 -2.9870897 0 101500 -2.9870897 -2.9870897 0.0047878021 0.0073565856 0.0017137936 0.0052930272 -2.9870897 0 101600 -2.9870897 -2.9870897 -0.0079296641 -0.0027591429 -0.014684393 -0.0063454567 -2.9870897 0 101700 -2.9870897 -2.9870897 0.00027075524 0.00055367466 0.00019222568 6.6365384e-05 -2.9870897 0 101742 -2.9870897 -2.9870897 0.00015640286 -0.00073204382 0.0009351452 0.0002661072 -2.9870897 0 Loop time of 4.88142 on 1 procs for 736 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 = -2.98703506871 -2.98708973569 -2.98708973569 Force two-norm initial, final = 0.0170728 1.68807e-06 Force max component initial, final = 0.0147851 1.28209e-06 Final line search alpha, max atom move = 1 1.28209e-06 Iterations, force evaluations = 736 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7274 | 4.7274 | 4.7274 | 0.0 | 96.84 Neigh | 0.0039449 | 0.0039449 | 0.0039449 | 0.0 | 0.08 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 0.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.02 Other | | 0.1082 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101742 -2.9861677 -2.9861677 3.4192916 -2.443375 3.4167035 9.2845462 -2.9861677 0 101800 -2.9862065 -2.9862065 0.15975075 0.27371112 0.25942365 -0.053882505 -2.9862065 0 101900 -2.9862071 -2.9862071 -0.0015116336 -0.051515783 0.036347502 0.010633381 -2.9862071 0 102000 -2.9862072 -2.9862072 -0.004822605 -0.0098161455 -0.008672901 0.0040212315 -2.9862072 0 102100 -2.9862072 -2.9862072 -0.0014029976 -0.0018218874 -0.0019840314 -0.00040307403 -2.9862072 0 102200 -2.9862072 -2.9862072 -0.00012643129 5.9292024e-05 -0.0011748145 0.00073622866 -2.9862072 0 102300 -2.9862072 -2.9862072 -0.0005958646 -0.00055076699 -0.00070231831 -0.00053450849 -2.9862072 0 102400 -2.9862072 -2.9862072 1.6345434e-05 -0.00017058038 0.00077047927 -0.00055086259 -2.9862072 0 102446 -2.9862072 -2.9862072 -2.5271349e-06 -2.0001986e-05 1.9458329e-05 -7.0377469e-06 -2.9862072 0 Loop time of 4.46685 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98616768285 -2.98620719724 -2.98620719724 Force two-norm initial, final = 0.0144215 7.06402e-08 Force max component initial, final = 0.0127301 2.74328e-08 Final line search alpha, max atom move = 0.5 1.37164e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3305 | 4.3305 | 4.3305 | 0.0 | 96.95 Neigh | 0.0035093 | 0.0035093 | 0.0035093 | 0.0 | 0.08 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 0.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.09702 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52256 ave 52256 max 52256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52256 Ave neighs/atom = 450.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102446 -2.9855162 -2.9855162 2.675822 -1.6871279 2.5888428 7.1257512 -2.9855162 0 102500 -2.985538 -2.985538 0.1964616 0.8263317 0.2130016 -0.44994851 -2.985538 0 102600 -2.985539 -2.985539 -0.017412535 0.062979673 -0.29313224 0.17791496 -2.985539 0 102700 -2.9855391 -2.9855391 -0.0079767801 0.022000585 -0.029264645 -0.01666628 -2.9855391 0 102800 -2.9855391 -2.9855391 -0.00021701721 -0.00011515743 -0.00027384152 -0.00026205268 -2.9855391 0 102900 -2.9855392 -2.9855392 0.00053832609 -0.0031794936 0.0018673081 0.0029271638 -2.9855392 0 103000 -2.9855392 -2.9855392 5.6255678e-05 4.515866e-05 6.5980842e-05 5.7627532e-05 -2.9855392 0 103100 -2.9855392 -2.9855392 2.115142e-07 -3.7107487e-07 3.5940539e-06 -2.5884364e-06 -2.9855392 0 103152 -2.9855392 -2.9855392 -3.9561737e-10 8.4263859e-10 -7.5732722e-09 5.5437815e-09 -2.9855392 0 Loop time of 4.73719 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98551618092 -2.98553915127 -2.98553915127 Force two-norm initial, final = 0.0109868 6.08473e-10 Force max component initial, final = 0.00977222 1.2931e-10 Final line search alpha, max atom move = 0.5 6.46548e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5933 | 4.5933 | 4.5933 | 0.0 | 96.96 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 0.09 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103152 -2.9851087 -2.9851087 1.6439797 -1.0052984 1.4920033 4.4452342 -2.9851087 0 103200 -2.9851177 -2.9851177 -0.047565107 -0.12901518 0.055029778 -0.068709918 -2.9851177 0 103300 -2.9851179 -2.9851179 0.012037435 0.023435551 -0.00078629652 0.013463052 -2.9851179 0 103400 -2.9851179 -2.9851179 -0.0032710673 -0.0038265132 -0.0028797884 -0.0031069004 -2.9851179 0 103500 -2.9851179 -2.9851179 0.0019400722 0.0012868329 0.0027697581 0.0017636256 -2.9851179 0 103600 -2.9851179 -2.9851179 -1.1458737e-06 0.00025694415 -0.0002171337 -4.3248077e-05 -2.9851179 0 103700 -2.9851179 -2.9851179 -2.2351187e-05 -1.6235354e-05 -3.0777226e-05 -2.0040982e-05 -2.9851179 0 103800 -2.9851179 -2.9851179 1.3131999e-06 1.8835889e-06 -4.596559e-06 6.6525698e-06 -2.9851179 0 103859 -2.9851179 -2.9851179 6.6197081e-09 -3.5225778e-09 -1.3319323e-08 3.6701025e-08 -2.9851179 0 Loop time of 4.79031 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98510872796 -2.98511787257 -2.98511787257 Force two-norm initial, final = 0.00679103 1.92685e-09 Force max component initial, final = 0.00609718 4.12095e-10 Final line search alpha, max atom move = 0.5 2.06047e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6491 | 4.6491 | 4.6491 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036008 | 0.036008 | 0.036008 | 0.0 | 0.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.02 Other | | 0.1042 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103859 -2.9849556 -2.9849556 0.56836951 -0.50751888 0.54254939 1.670078 -2.9849556 0 103900 -2.9849569 -2.9849569 -0.039475903 -0.053776091 -0.10862742 0.043975806 -2.9849569 0 104000 -2.9849569 -2.9849569 0.043560462 0.068288626 0.059561609 0.0028311519 -2.9849569 0 104100 -2.984957 -2.984957 -0.017401211 -0.021235196 -0.014398488 -0.01656995 -2.984957 0 104200 -2.984957 -2.984957 0.011247827 0.01072541 0.0048094173 0.018208655 -2.984957 0 104300 -2.984957 -2.984957 -0.0014573818 0.00098927026 -0.0052979272 -6.3488346e-05 -2.984957 0 104400 -2.984957 -2.984957 0.00077118984 0.00017129199 0.0010945128 0.0010477647 -2.984957 0 104500 -2.984957 -2.984957 -0.00065003292 -0.0013613667 0.00013210213 -0.00072083424 -2.984957 0 104563 -2.984957 -2.984957 -9.6488656e-07 -7.3923595e-06 4.5012324e-06 -3.5326141e-09 -2.984957 0 Loop time of 4.75731 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98495562497 -2.98495696809 -2.98495696809 Force two-norm initial, final = 0.00258917 3.91641e-08 Force max component initial, final = 0.00229095 1.01411e-08 Final line search alpha, max atom move = 0.5 5.07054e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6191 | 4.6191 | 4.6191 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034947 | 0.034947 | 0.034947 | 0.0 | 0.73 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.1024 | | | 2.15 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104563 -2.9850602 -2.9850602 -0.3775193 0.2358911 -0.33537299 -1.033076 -2.9850602 0 104600 -2.9850607 -2.9850607 0.004573595 -0.0096052134 -0.00087527267 0.024201271 -2.9850607 0 104700 -2.9850607 -2.9850607 -0.0073961634 -0.018818057 -0.0028107248 -0.00055970778 -2.9850607 0 104800 -2.9850607 -2.9850607 -0.00040317381 -0.0029225077 0.0018298223 -0.00011683599 -2.9850607 0 104900 -2.9850607 -2.9850607 0.00048786295 -0.0042180262 0.0066389977 -0.00095738268 -2.9850607 0 105000 -2.9850607 -2.9850607 -0.00063055966 -0.0021517356 -0.00081247341 0.00107253 -2.9850607 0 105100 -2.9850607 -2.9850607 -0.00064489059 -0.000803994 -0.0010951659 -3.5511861e-05 -2.9850607 0 105200 -2.9850607 -2.9850607 -1.3886457e-06 -1.7432855e-06 -1.4663964e-06 -9.5625509e-07 -2.9850607 0 105223 -2.9850607 -2.9850607 -1.0399437e-06 1.5299224e-06 -2.0733568e-07 -4.4424179e-06 -2.9850607 0 Loop time of 4.46394 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98506021222 -2.98506070932 -2.98506070932 Force two-norm initial, final = 0.00157256 6.54136e-09 Force max component initial, final = 0.00141719 6.09418e-09 Final line search alpha, max atom move = 1 6.09418e-09 Iterations, force evaluations = 660 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3322 | 4.3322 | 4.3322 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 0.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.02 Other | | 0.09734 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105223 -2.9854205 -2.9854205 -1.3062785 0.96563972 -1.2278788 -3.6565963 -2.9854205 0 105300 -2.9854269 -2.9854269 -0.054999261 -0.016485715 -0.081261878 -0.06725019 -2.9854269 0 105400 -2.9854269 -2.9854269 -0.0033568137 -0.0099744705 -0.0069936801 0.0068977095 -2.9854269 0 105486 -2.9854269 -2.9854269 -1.2597027e-05 9.8996305e-06 -2.232144e-05 -2.5369272e-05 -2.9854269 0 Loop time of 1.76615 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98542050803 -2.98542694679 -2.98542694679 Force two-norm initial, final = 0.00562624 5.81808e-08 Force max component initial, final = 0.00501604 3.48015e-08 Final line search alpha, max atom move = 0.5 1.74008e-08 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 0.77 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Other | | 0.03885 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105486 -2.9860279 -2.9860279 -2.2927976 1.3874129 -2.0957177 -6.1700881 -2.9860279 0 105500 -2.986043 -2.986043 1.0130598 0.31330302 1.6059256 1.1199509 -2.986043 0 105600 -2.9860463 -2.9860463 -0.04024376 -0.064610221 -0.012253012 -0.043868048 -2.9860463 0 105700 -2.9860463 -2.9860463 0.0020060069 0.0035814221 0.00065112983 0.0017854688 -2.9860463 0 105800 -2.9860463 -2.9860463 -0.0001646476 0.0015181805 -0.0025059385 0.00049381514 -2.9860463 0 105841 -2.9860463 -2.9860463 4.5197639e-06 -2.562244e-06 2.5711949e-06 1.3550341e-05 -2.9860463 0 Loop time of 2.43593 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98602791356 -2.9860463128 -2.9860463128 Force two-norm initial, final = 0.00942595 3.88169e-07 Force max component initial, final = 0.00846328 7.8917e-08 Final line search alpha, max atom move = 0.5 3.94585e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3622 | 2.3622 | 2.3622 | 0.0 | 96.97 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.07 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.76 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.02 Other | | 0.05315 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 105841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105841 -2.9868553 -2.9868553 -3.0046226 2.0778444 -2.9150438 -8.1766683 -2.9868553 0 105900 -2.9868868 -2.9868868 -0.26470079 0.27425983 -0.36186213 -0.70650009 -2.9868868 0 106000 -2.9868886 -2.9868886 0.10092982 -0.013286295 0.087127456 0.22894829 -2.9868886 0 106100 -2.9868888 -2.9868888 -0.019579003 -0.012901473 -0.011936508 -0.033899029 -2.9868888 0 106200 -2.9868888 -2.9868888 0.012145462 0.01132499 0.01148981 0.013621586 -2.9868888 0 106300 -2.9868888 -2.9868888 -0.011401649 -0.015460235 -0.007962819 -0.010781893 -2.9868888 0 106400 -2.9868888 -2.9868888 -0.00028690034 -0.0048239025 -0.0022653413 0.0062285428 -2.9868888 0 106500 -2.9868888 -2.9868888 0.00024997678 0.00048649415 5.871e-05 0.00020472618 -2.9868888 0 106545 -2.9868888 -2.9868888 6.5470991e-05 -1.3504737e-05 0.00021798453 -8.0668169e-06 -2.9868888 0 Loop time of 4.63887 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98685525386 -2.98688880544 -2.98688880544 Force two-norm initial, final = 0.0126308 4.30154e-07 Force max component initial, final = 0.011214 2.9891e-07 Final line search alpha, max atom move = 0.5 1.49455e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4992 | 4.4992 | 4.4992 | 0.0 | 96.99 Neigh | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.05 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 0.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 106545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106545 -2.9878553 -2.9878553 -3.6208311 2.6761368 -3.7645256 -9.7741044 -2.9878553 0 106600 -2.9878999 -2.9878999 -0.74273901 -0.98119605 -0.91184656 -0.33517443 -2.9878999 0 106700 -2.9879032 -2.9879032 0.023634212 0.38181571 -0.247593 -0.06332007 -2.9879032 0 106800 -2.9879038 -2.9879038 0.074066542 0.0322758 0.032801129 0.1571227 -2.9879038 0 106900 -2.9879038 -2.9879038 0.01220216 0.011817067 0.012436365 0.012353047 -2.9879038 0 107000 -2.9879038 -2.9879038 -0.01173677 -0.0069603683 -0.029899165 0.0016492245 -2.9879038 0 107100 -2.9879038 -2.9879038 -0.0067663073 0.0081464235 -0.0056521708 -0.022793175 -2.9879038 0 107200 -2.9879038 -2.9879038 0.0024083628 0.0015536041 0.0035419758 0.0021295084 -2.9879038 0 107300 -2.9879038 -2.9879038 -4.787587e-05 -2.5233352e-05 -3.1330457e-05 -8.7063802e-05 -2.9879038 0 107317 -2.9879038 -2.9879038 -1.4488476e-05 -2.0911775e-05 -2.0456253e-05 -2.0974012e-06 -2.9879038 0 Loop time of 4.84051 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98785534162 -2.98790381772 -2.98790381772 Force two-norm initial, final = 0.0152819 5.46375e-08 Force max component initial, final = 0.0134021 2.86642e-08 Final line search alpha, max atom move = 0.5 1.43321e-08 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.695 | 4.695 | 4.695 | 0.0 | 96.99 Neigh | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.04 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 0.78 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.1049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 107317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107317 -2.9889401 -2.9889401 -3.7919423 3.4318815 -4.4940888 -10.31362 -2.9889401 0 107400 -2.9889941 -2.9889941 0.0089959588 0.18195036 0.19634819 -0.35131067 -2.9889941 0 107500 -2.9889959 -2.9889959 0.0039504555 0.083543288 -0.081770288 0.010078366 -2.9889959 0 107600 -2.9889959 -2.9889959 0.014487564 0.032997195 -0.029883213 0.040348711 -2.9889959 0 107700 -2.9889959 -2.9889959 -0.021889676 -0.017317278 -0.019806509 -0.028545242 -2.9889959 0 107800 -2.9889959 -2.9889959 0.00046558325 0.00015885764 -0.0015523208 0.0027902129 -2.9889959 0 107849 -2.9889959 -2.9889959 -0.0004154254 -0.0013016765 -0.00061347385 0.00066887418 -2.9889959 0 Loop time of 3.28437 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98894006886 -2.98899594099 -2.98899594099 Force two-norm initial, final = 0.0166076 2.28417e-06 Force max component initial, final = 0.0141386 1.78371e-06 Final line search alpha, max atom move = 1 1.78371e-06 Iterations, force evaluations = 532 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1809 | 3.1809 | 3.1809 | 0.0 | 96.85 Neigh | 0.0056829 | 0.0056829 | 0.0056829 | 0.0 | 0.17 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.78 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.01 Other | | 0.07146 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107849 -2.9899611 -2.9899611 -3.5498514 4.0843141 -5.1160057 -9.6178625 -2.9899611 0 107900 -2.990006 -2.990006 -0.18894819 -0.63795815 -0.15868459 0.22979817 -2.990006 0 108000 -2.9900096 -2.9900096 -0.20032273 0.041495064 -0.20104729 -0.44141598 -2.9900096 0 108100 -2.9900101 -2.9900101 0.0043020014 -0.01102267 0.074566391 -0.050637717 -2.9900101 0 108200 -2.9900101 -2.9900101 0.0096039208 0.012518454 0.008759026 0.0075342823 -2.9900101 0 108300 -2.9900101 -2.9900101 0.0022659628 0.017124377 -0.019864598 0.0095381093 -2.9900101 0 108400 -2.9900101 -2.9900101 0.0008351239 0.0071241148 -0.0098509133 0.0052321702 -2.9900101 0 108500 -2.9900101 -2.9900101 0.0029286574 0.0031632301 0.0017978677 0.0038248744 -2.9900101 0 108600 -2.9900101 -2.9900101 0.0045084848 0.0067889037 0.0056433157 0.001093235 -2.9900101 0 108700 -2.9900101 -2.9900101 0.00013275008 -0.00013188527 -8.4484533e-05 0.00061462004 -2.9900101 0 108800 -2.9900101 -2.9900101 -0.00047980016 -0.00056344313 -0.00062813323 -0.00024782411 -2.9900101 0 108900 -2.9900101 -2.9900101 -1.5332275e-06 8.3207316e-06 7.9425882e-06 -2.0863002e-05 -2.9900101 0 108906 -2.9900101 -2.9900101 2.726622e-09 2.498797e-06 5.7622453e-07 -3.0668417e-06 -2.9900101 0 Loop time of 6.80323 on 1 procs for 1057 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98996108292 -2.99001014747 -2.99001014747 Force two-norm initial, final = 0.0163706 1.64962e-08 Force max component initial, final = 0.0131816 4.20346e-09 Final line search alpha, max atom move = 0.5 2.10173e-09 Iterations, force evaluations = 1057 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5927 | 6.5927 | 6.5927 | 0.0 | 96.91 Neigh | 0.0035219 | 0.0035219 | 0.0035219 | 0.0 | 0.05 Comm | 0.063259 | 0.063259 | 0.063259 | 0.0 | 0.93 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.01 Other | | 0.1425 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108906 -2.9906926 -2.9906926 -2.4569696 4.8577605 -5.5169464 -6.711723 -2.9906926 0 109000 -2.9907176 -2.9907176 -0.063059037 -0.14399596 -0.1832754 0.13809425 -2.9907176 0 109100 -2.9907176 -2.9907176 -0.00012482034 0.0032299228 0.0010369302 -0.004641314 -2.9907176 0 109200 -2.9907176 -2.9907176 0.00012190956 5.5200499e-05 0.00018299686 0.00012753133 -2.9907176 0 109259 -2.9907176 -2.9907176 -6.3186882e-07 -1.0650892e-05 1.6420106e-05 -7.6648207e-06 -2.9907176 0 Loop time of 2.22045 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9906925553 -2.99071759821 -2.99071759821 Force two-norm initial, final = 0.0138896 4.63566e-08 Force max component initial, final = 0.00919656 2.25004e-08 Final line search alpha, max atom move = 0.5 1.12502e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 96.94 Neigh | 0.0035229 | 0.0035229 | 0.0035229 | 0.0 | 0.16 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 0.75 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Other | | 0.04735 | | | 2.13 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: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109259 -2.9908475 -2.9908475 -0.42138659 5.5347082 -5.4684914 -1.3303766 -2.9908475 0 109300 -2.9908502 -2.9908502 0.023335627 0.054050931 0.049996794 -0.034040843 -2.9908502 0 109400 -2.9908502 -2.9908502 -0.0022801736 0.0016414528 0.0011345032 -0.0096164769 -2.9908502 0 109500 -2.9908502 -2.9908502 -0.0044653905 -0.004139088 -0.0034391125 -0.0058179711 -2.9908502 0 109600 -2.9908502 -2.9908502 -4.5373884e-05 -7.5378862e-05 -7.2070584e-05 1.1327795e-05 -2.9908502 0 109614 -2.9908502 -2.9908502 3.3782545e-10 -1.323102e-07 1.1067332e-07 2.2650362e-08 -2.9908502 0 Loop time of 2.30183 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99084746528 -2.9908502444 -2.9908502444 Force two-norm initial, final = 0.0108269 1.7157e-08 Force max component initial, final = 0.00758266 4.58142e-09 Final line search alpha, max atom move = 0.5 2.29071e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2347 | 2.2347 | 2.2347 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.77 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.02 Other | | 0.04901 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109614 -2.9901817 -2.9901817 2.4805757 5.779505 -4.9420646 6.6042867 -2.9901817 0 109700 -2.9902026 -2.9902026 0.19453862 0.53279499 0.20667134 -0.15585047 -2.9902026 0 109800 -2.9902034 -2.9902034 -0.18849007 -0.13998389 -0.28328775 -0.14219858 -2.9902034 0 109900 -2.9902035 -2.9902035 0.042433946 0.053496807 0.039712979 0.034092054 -2.9902035 0 110000 -2.9902035 -2.9902035 0.0029274253 0.010530047 -0.0035492343 0.0018014629 -2.9902035 0 110100 -2.9902035 -2.9902035 -0.0032731089 -0.0065239504 -0.0015149568 -0.0017804195 -2.9902035 0 110200 -2.9902035 -2.9902035 -0.00030570084 -0.00074087576 0.00027793375 -0.00045416051 -2.9902035 0 110300 -2.9902035 -2.9902035 0.00017127713 0.00040065187 -4.9903811e-05 0.00016308334 -2.9902035 0 110320 -2.9902035 -2.9902035 -1.5637204e-08 -3.9586127e-09 1.170944e-07 -1.600474e-07 -2.9902035 0 Loop time of 4.57943 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99018166722 -2.99020351862 -2.99020351862 Force two-norm initial, final = 0.014029 3.65176e-08 Force max component initial, final = 0.00904778 7.14631e-09 Final line search alpha, max atom move = 0.5 3.57316e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4418 | 4.4418 | 4.4418 | 0.0 | 97.00 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.05 Comm | 0.035069 | 0.035069 | 0.035069 | 0.0 | 0.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.09929 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110320 -2.9886515 -2.9886515 5.5684895 5.4620749 -3.9787484 15.222142 -2.9886515 0 110400 -2.9887553 -2.9887553 -0.070434783 -0.34838099 0.16817775 -0.031101111 -2.9887553 0 110500 -2.9887575 -2.9887575 -0.079164851 -0.056166248 -0.0013414868 -0.17998682 -2.9887575 0 110600 -2.9887578 -2.9887578 -0.031403314 0.010602071 -0.076181151 -0.028630861 -2.9887578 0 110700 -2.9887579 -2.9887579 0.018354863 0.019498921 0.047732084 -0.012166417 -2.9887579 0 110800 -2.9887579 -2.9887579 -0.0045871054 0.0027078523 0.0017490562 -0.018218225 -2.9887579 0 110900 -2.9887579 -2.9887579 -0.0081581997 -0.0086661572 -0.0073046392 -0.0085038028 -2.9887579 0 111000 -2.9887579 -2.9887579 -0.0028305711 -0.0040687272 -0.0082306392 0.003807653 -2.9887579 0 111053 -2.9887579 -2.9887579 0.0001525399 0.00022511235 -0.00023054032 0.00046304765 -2.9887579 0 Loop time of 4.57184 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98865149907 -2.98875788328 -2.98875788328 Force two-norm initial, final = 0.0235867 8.82167e-07 Force max component initial, final = 0.0208571 6.34402e-07 Final line search alpha, max atom move = 0.5 3.17201e-07 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4327 | 4.4327 | 4.4327 | 0.0 | 96.96 Neigh | 0.0034959 | 0.0034959 | 0.0034959 | 0.0 | 0.08 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 0.78 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.09916 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111053 -2.986473 -2.986473 8.2585883 4.5055171 -2.8386698 23.108917 -2.986473 0 111100 -2.9866891 -2.9866891 1.8463244 2.6430022 0.9437646 1.9522065 -2.9866891 0 111200 -2.986699 -2.986699 0.23620477 0.5012091 0.29901206 -0.091606862 -2.986699 0 111300 -2.9866992 -2.9866992 0.045515672 0.029453361 0.10835893 -0.0012652746 -2.9866992 0 111400 -2.9866993 -2.9866993 0.0079885312 0.019088583 0.0051573098 -0.0002802993 -2.9866993 0 111500 -2.9866993 -2.9866993 -0.00040526988 -0.00035949861 0.00011648256 -0.00097279357 -2.9866993 0 111600 -2.9866993 -2.9866993 9.8123339e-05 -0.00032351741 -0.0005157396 0.001133627 -2.9866993 0 111700 -2.9866993 -2.9866993 0.00067414544 0.0008597097 0.00080117861 0.00036154803 -2.9866993 0 111760 -2.9866993 -2.9866993 -2.1163302e-06 -5.1604552e-06 -1.5044389e-06 3.1590355e-07 -2.9866993 0 Loop time of 4.65253 on 1 procs for 707 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98647303819 -2.98669925656 -2.98669925656 Force two-norm initial, final = 0.0337001 2.29062e-07 Force max component initial, final = 0.0316732 4.30641e-08 Final line search alpha, max atom move = 0.5 2.1532e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5045 | 4.5045 | 4.5045 | 0.0 | 96.82 Neigh | 0.0053053 | 0.0053053 | 0.0053053 | 0.0 | 0.11 Comm | 0.035008 | 0.035008 | 0.035008 | 0.0 | 0.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1069 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111760 -2.9839947 -2.9839947 9.8105872 3.2263688 -1.8037834 28.009176 -2.9839947 0 111800 -2.9843022 -2.9843022 -2.3188759 -0.7138914 -3.0171521 -3.2255842 -2.9843022 0 111900 -2.984312 -2.984312 0.019225734 -0.0079187295 -0.067686902 0.13328283 -2.984312 0 112000 -2.9843121 -2.9843121 0.014179305 -0.067974582 0.046922767 0.063589731 -2.9843121 0 112100 -2.9843122 -2.9843122 0.0002594529 0.0012177354 -0.0076577861 0.0072184094 -2.9843122 0 112200 -2.9843122 -2.9843122 0.00029959371 0.00086933476 -0.0015825168 0.0016119632 -2.9843122 0 112300 -2.9843122 -2.9843122 -2.6081742e-05 0.00037697451 -0.00082341882 0.00036819909 -2.9843122 0 112400 -2.9843122 -2.9843122 -0.00026911269 -0.00037553716 -0.00017113959 -0.00026066132 -2.9843122 0 112481 -2.9843122 -2.9843122 5.3440444e-07 1.3337519e-05 -2.3018571e-05 1.1284265e-05 -2.9843122 0 Loop time of 4.46709 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98399467678 -2.98431217137 -2.98431217137 Force two-norm initial, final = 0.0401877 9.15929e-08 Force max component initial, final = 0.0384073 3.15823e-08 Final line search alpha, max atom move = 0.5 1.57911e-08 Iterations, force evaluations = 721 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3242 | 4.3242 | 4.3242 | 0.0 | 96.80 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 0.23 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 0.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.02 Other | | 0.09643 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112481 -2.9815037 -2.9815037 10.361798 1.8786079 -0.99381557 30.200601 -2.9815037 0 112500 -2.98182 -2.98182 6.1768503 6.8805072 5.9357927 5.7142511 -2.98182 0 112600 -2.9818559 -2.9818559 0.18426861 0.33867438 0.1332272 0.080904247 -2.9818559 0 112700 -2.9818562 -2.9818562 0.0035168413 0.021051316 -0.040833129 0.030332337 -2.9818562 0 112800 -2.9818562 -2.9818562 0.00034619408 -0.0092571291 0.0012167819 0.0090789294 -2.9818562 0 112900 -2.9818562 -2.9818562 0.0021986333 0.002076626 0.00026592033 0.0042533536 -2.9818562 0 112993 -2.9818562 -2.9818562 -1.2663274e-05 -3.8307289e-07 -7.6584708e-05 3.8977958e-05 -2.9818562 0 Loop time of 3.19274 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98150366126 -2.9818562134 -2.9818562134 Force two-norm initial, final = 0.0430408 1.18076e-07 Force max component initial, final = 0.0414356 1.05137e-07 Final line search alpha, max atom move = 1 1.05137e-07 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0929 | 3.0929 | 3.0929 | 0.0 | 96.87 Neigh | 0.0052388 | 0.0052388 | 0.0052388 | 0.0 | 0.16 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 0.78 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.01 Other | | 0.06912 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112993 -2.9791721 -2.9791721 9.9368976 0.7287718 -0.50113432 29.583055 -2.9791721 0 113000 -2.9793987 -2.9793987 1.9336462 1.1523821 1.0790506 3.5695057 -2.9793987 0 113100 -2.9795039 -2.9795039 -0.028139754 0.31394922 -0.29395887 -0.10440961 -2.9795039 0 113200 -2.9795066 -2.9795066 0.023301933 0.062689802 0.017176857 -0.0099608592 -2.9795066 0 113300 -2.9795067 -2.9795067 -0.019316751 -0.011702448 0.0021039154 -0.04835172 -2.9795067 0 113400 -2.9795067 -2.9795067 -0.0038452682 0.012977298 -0.022554774 -0.0019583281 -2.9795067 0 113500 -2.9795067 -2.9795067 0.0040656309 0.0035771823 0.0047494217 0.0038702888 -2.9795067 0 113600 -2.9795067 -2.9795067 -0.0014893312 -0.0022508031 0.00048752442 -0.0027047149 -2.9795067 0 113699 -2.9795067 -2.9795067 4.046018e-07 1.7684682e-06 -2.2961261e-06 1.7414633e-06 -2.9795067 0 Loop time of 4.34475 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97917213681 -2.97950674999 -2.97950674999 Force two-norm initial, final = 0.0420773 2.16337e-07 Force max component initial, final = 0.0406134 4.47341e-08 Final line search alpha, max atom move = 0.5 2.23671e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2099 | 4.2099 | 4.2099 | 0.0 | 96.90 Neigh | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 0.11 Comm | 0.034182 | 0.034182 | 0.034182 | 0.0 | 0.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.02 Other | | 0.09504 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113699 -2.9770748 -2.9770748 9.0010706 -0.3379205 -0.20654284 27.547675 -2.9770748 0 113700 -2.9770909 -2.9770909 -5.6977562 -6.7692819 -6.4995649 -3.8244218 -2.9770909 0 113800 -2.9773631 -2.9773631 0.27148624 0.1087377 -0.017351981 0.72307299 -2.9773631 0 113900 -2.977364 -2.977364 -0.10010769 -0.087524793 -0.13062269 -0.08217558 -2.977364 0 114000 -2.9773641 -2.9773641 0.018843437 0.038775705 0.075386353 -0.057631746 -2.9773641 0 114100 -2.9773641 -2.9773641 -0.0099561913 0.0097147754 0.0050874222 -0.044670771 -2.9773641 0 114200 -2.9773641 -2.9773641 0.0040808716 0.009855064 -0.0033409863 0.0057285372 -2.9773641 0 114300 -2.9773641 -2.9773641 0.0028935077 0.0034949747 0.00089658096 0.0042889674 -2.9773641 0 114400 -2.9773641 -2.9773641 -5.4872614e-05 -0.00081128568 0.00045626826 0.00019039958 -2.9773641 0 114500 -2.9773641 -2.9773641 -0.00038534356 -0.00064811916 -0.0005875381 7.9626569e-05 -2.9773641 0 114600 -2.9773641 -2.9773641 -0.00011662368 -0.00010503033 -0.00018573267 -5.9108054e-05 -2.9773641 0 114613 -2.9773641 -2.9773641 2.1097023e-05 2.0418637e-05 3.5366505e-05 7.5059287e-06 -2.9773641 0 Loop time of 5.78711 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97707482833 -2.97736412278 -2.97736412278 Force two-norm initial, final = 0.0391591 6.53354e-08 Force max component initial, final = 0.0378425 4.86094e-08 Final line search alpha, max atom move = 1 4.86094e-08 Iterations, force evaluations = 914 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6101 | 5.6101 | 5.6101 | 0.0 | 96.94 Neigh | 0.0070829 | 0.0070829 | 0.0070829 | 0.0 | 0.12 Comm | 0.043878 | 0.043878 | 0.043878 | 0.0 | 0.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.02 Other | | 0.1249 | | | 2.16 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: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 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 : 114613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114613 -2.9752428 -2.9752428 8.045919 -0.7013413 -0.029005513 24.868104 -2.9752428 0 114700 -2.975472 -2.975472 -0.63245309 -0.91180456 -0.95024119 -0.035313535 -2.975472 0 114800 -2.9754765 -2.9754765 0.071486091 -0.071505639 -0.053607301 0.33957121 -2.9754765 0 114900 -2.9754766 -2.9754766 0.047393567 0.054303839 0.051750833 0.03612603 -2.9754766 0 115000 -2.9754767 -2.9754767 -0.016943841 -0.028988589 -0.0027666501 -0.019076282 -2.9754767 0 115100 -2.9754767 -2.9754767 -0.0048401367 0.0083587285 -0.020473648 -0.0024054904 -2.9754767 0 115196 -2.9754767 -2.9754767 0.00015716804 8.5821401e-05 0.00023650431 0.00014917842 -2.9754767 0 Loop time of 3.71204 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97524284983 -2.9754767043 -2.9754767043 Force two-norm initial, final = 0.0353382 4.29991e-07 Force max component initial, final = 0.034182 3.25242e-07 Final line search alpha, max atom move = 1 3.25242e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5947 | 3.5947 | 3.5947 | 0.0 | 96.84 Neigh | 0.0065317 | 0.0065317 | 0.0065317 | 0.0 | 0.18 Comm | 0.029021 | 0.029021 | 0.029021 | 0.0 | 0.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.02 Other | | 0.08106 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115196 -2.9736748 -2.9736748 6.9273861 -0.98761916 0.063319626 21.706458 -2.9736748 0 115200 -2.9737237 -2.9737237 -14.880913 -24.752702 -26.426715 6.5366792 -2.9737237 0 115300 -2.9738525 -2.9738525 0.38510046 0.63158433 0.2684883 0.25522873 -2.9738525 0 115400 -2.9738536 -2.9738536 -0.017107091 0.22576704 -0.11472663 -0.16236168 -2.9738536 0 115500 -2.9738537 -2.9738537 0.020050063 0.018381434 0.050097068 -0.008328315 -2.9738537 0 115600 -2.9738537 -2.9738537 -0.00072968029 0.0035748121 0.014213547 -0.0199774 -2.9738537 0 115700 -2.9738537 -2.9738537 0.0026294814 0.0086636308 0.0044103708 -0.0051855574 -2.9738537 0 115800 -2.9738537 -2.9738537 5.41777e-05 5.7711298e-05 9.604287e-05 8.7789327e-06 -2.9738537 0 115900 -2.9738537 -2.9738537 -1.6770843e-06 3.2203922e-06 -1.0291592e-05 2.0399467e-06 -2.9738537 0 115913 -2.9738537 -2.9738537 2.5998292e-06 2.792638e-06 2.4428641e-06 2.5639855e-06 -2.9738537 0 Loop time of 4.48903 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97367482664 -2.97385374095 -2.97385374095 Force two-norm initial, final = 0.0308536 7.18076e-09 Force max component initial, final = 0.0298526 3.84281e-09 Final line search alpha, max atom move = 1 3.84281e-09 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3494 | 4.3494 | 4.3494 | 0.0 | 96.89 Neigh | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 0.13 Comm | 0.034907 | 0.034907 | 0.034907 | 0.0 | 0.78 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Other | | 0.0978 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115913 -2.9723605 -2.9723605 5.7932987 -1.1018465 0.067165846 18.414577 -2.9723605 0 116000 -2.9724867 -2.9724867 -0.66661946 -0.22106539 -0.38510839 -1.3936846 -2.9724867 0 116100 -2.9724898 -2.9724898 0.046775265 -0.099744777 -0.1222372 0.36230777 -2.9724898 0 116200 -2.9724901 -2.9724901 0.11492801 0.14551654 0.16588564 0.033381863 -2.9724901 0 116300 -2.9724903 -2.9724903 -0.018546615 -0.013447109 -0.020795905 -0.02139683 -2.9724903 0 116400 -2.9724903 -2.9724903 -0.033287426 -0.0099848663 -0.032630966 -0.057246445 -2.9724903 0 116500 -2.9724903 -2.9724903 -0.001263084 0.0089602796 -0.00016112652 -0.012588405 -2.9724903 0 116600 -2.9724903 -2.9724903 0.00011087661 0.00025441454 0.00012920883 -5.099354e-05 -2.9724903 0 116634 -2.9724903 -2.9724903 -0.0001314517 0.00014978641 -0.00030806641 -0.00023607511 -2.9724903 0 Loop time of 4.56771 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97236049092 -2.9724903069 -2.9724903069 Force two-norm initial, final = 0.026186 5.75185e-07 Force max component initial, final = 0.0253378 4.2405e-07 Final line search alpha, max atom move = 1 4.2405e-07 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4253 | 4.4253 | 4.4253 | 0.0 | 96.88 Neigh | 0.006506 | 0.006506 | 0.006506 | 0.0 | 0.14 Comm | 0.035647 | 0.035647 | 0.035647 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.02 Other | | 0.09931 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52010 Ave neighs/atom = 448.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116634 -2.971287 -2.971287 4.7169194 -1.1036673 0.13025488 15.124171 -2.971287 0 116700 -2.9713745 -2.9713745 -0.051389721 0.0062491964 -0.13207176 -0.028346595 -2.9713745 0 116800 -2.9713758 -2.9713758 0.0063284874 -0.056978622 0.057231329 0.018732755 -2.9713758 0 116900 -2.9713758 -2.9713758 -0.019446097 0.00022809264 -0.024544883 -0.034021501 -2.9713758 0 117000 -2.9713758 -2.9713758 -0.0072518538 -0.01764776 0.0012557949 -0.0053635963 -2.9713758 0 117100 -2.9713758 -2.9713758 -0.00027323697 -0.00047395573 5.2168852e-05 -0.00039792402 -2.9713758 0 117200 -2.9713758 -2.9713758 -4.2068759e-07 -3.9774309e-07 -1.9043364e-08 -8.4527633e-07 -2.9713758 0 117215 -2.9713758 -2.9713758 -3.2393777e-08 -8.7931607e-08 -3.794517e-09 -5.4552063e-09 -2.9713758 0 Loop time of 3.66829 on 1 procs for 581 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97128698412 -2.97137580156 -2.97137580156 Force two-norm initial, final = 0.0215223 1.35786e-10 Force max component initial, final = 0.0208192 1.2109e-10 Final line search alpha, max atom move = 0.5 6.05452e-11 Iterations, force evaluations = 581 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5563 | 3.5563 | 3.5563 | 0.0 | 96.95 Neigh | 0.0044231 | 0.0044231 | 0.0044231 | 0.0 | 0.12 Comm | 0.028378 | 0.028378 | 0.028378 | 0.0 | 0.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.02 Other | | 0.07846 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117215 -2.9704419 -2.9704419 3.6752234 -1.002603 0.095178262 11.933095 -2.9704419 0 117300 -2.9704979 -2.9704979 -0.031112711 -0.069174141 -0.029804255 0.0056402643 -2.9704979 0 117400 -2.970498 -2.970498 -0.01312362 -0.011555354 -0.022381636 -0.0054338707 -2.970498 0 117500 -2.970498 -2.970498 -0.00050193669 -0.00046232634 -0.00050764508 -0.00053583864 -2.970498 0 117568 -2.970498 -2.970498 -1.8972057e-06 -4.4952677e-06 -2.3714185e-06 1.1750692e-06 -2.970498 0 Loop time of 2.14734 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97044188065 -2.97049802846 -2.97049802846 Force two-norm initial, final = 0.0169926 1.98763e-08 Force max component initial, final = 0.0164325 6.1922e-09 Final line search alpha, max atom move = 0.5 3.0961e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0795 | 2.0795 | 2.0795 | 0.0 | 96.84 Neigh | 0.0038767 | 0.0038767 | 0.0038767 | 0.0 | 0.18 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Other | | 0.04651 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117568 -2.9698134 -2.9698134 2.7427858 -0.76593216 0.12793267 8.8663568 -2.9698134 0 117600 -2.9698428 -2.9698428 -0.40507024 -0.58988415 -0.18892258 -0.43640401 -2.9698428 0 117700 -2.9698446 -2.9698446 -0.011337583 0.027322179 0.1820274 -0.24336233 -2.9698446 0 117800 -2.9698447 -2.9698447 0.064308772 0.030200353 0.096658056 0.066067907 -2.9698447 0 117900 -2.9698448 -2.9698448 -0.0031083822 -0.0067392273 -0.015605137 0.013019218 -2.9698448 0 118000 -2.9698448 -2.9698448 0.00084254934 -0.0014480168 0.0098354648 -0.0058598001 -2.9698448 0 118100 -2.9698448 -2.9698448 -0.00057503577 0.00028489347 -0.00040876559 -0.0016012352 -2.9698448 0 118200 -2.9698448 -2.9698448 -0.00036741124 -0.00023054958 -0.00064869983 -0.00022298429 -2.9698448 0 118275 -2.9698448 -2.9698448 -3.3549315e-08 4.0903332e-08 -3.004583e-07 1.5890702e-07 -2.9698448 0 Loop time of 4.35907 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96981342694 -2.96984479956 -2.96984479956 Force two-norm initial, final = 0.0126278 1.74037e-08 Force max component initial, final = 0.012213 3.96245e-09 Final line search alpha, max atom move = 0.5 1.98122e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2244 | 4.2244 | 4.2244 | 0.0 | 96.91 Neigh | 0.0038662 | 0.0038662 | 0.0038662 | 0.0 | 0.09 Comm | 0.03447 | 0.03447 | 0.03447 | 0.0 | 0.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.0954 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118275 -2.9693921 -2.9693921 1.7699889 -0.52642157 0.0073957567 5.8289925 -2.9693921 0 118300 -2.9694052 -2.9694052 0.11727307 -0.26116692 0.79507976 -0.18209363 -2.9694052 0 118400 -2.9694061 -2.9694061 0.027646002 0.026542902 0.010099104 0.046296001 -2.9694061 0 118500 -2.9694061 -2.9694061 0.0015994808 0.016753347 0.0030206105 -0.014975515 -2.9694061 0 118600 -2.9694061 -2.9694061 -0.0022175545 -0.0029365237 -0.0025607128 -0.0011554271 -2.9694061 0 118630 -2.9694061 -2.9694061 1.8227755e-08 -1.2713121e-05 1.8758564e-05 -5.9907596e-06 -2.9694061 0 Loop time of 2.15428 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96939211242 -2.96940614642 -2.96940614642 Force two-norm initial, final = 0.00830943 3.57464e-07 Force max component initial, final = 0.00803094 9.91172e-08 Final line search alpha, max atom move = 0.5 4.95586e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0888 | 2.0888 | 2.0888 | 0.0 | 96.96 Neigh | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.08 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Other | | 0.04658 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118630 -2.9691732 -2.9691732 0.99994776 -0.1693572 0.038130558 3.1310699 -2.9691732 0 118700 -2.9691772 -2.9691772 -0.14632581 -0.29254876 -0.092234423 -0.054194257 -2.9691772 0 118800 -2.9691772 -2.9691772 -0.010294857 -0.0036366663 -0.0083937065 -0.018854199 -2.9691772 0 118900 -2.9691772 -2.9691772 8.1032252e-06 -2.0553823e-05 -1.3417481e-06 4.6205247e-05 -2.9691772 0 118990 -2.9691772 -2.9691772 -1.0702378e-07 -3.0387019e-07 1.5949548e-07 -1.7669662e-07 -2.9691772 0 Loop time of 2.23398 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96917321972 -2.96917718768 -2.96917718768 Force two-norm initial, final = 0.00444559 1.09727e-08 Force max component initial, final = 0.00431449 2.0306e-09 Final line search alpha, max atom move = 0.5 1.0153e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1685 | 2.1685 | 2.1685 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 0.75 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.02 Other | | 0.04821 | | | 2.16 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: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118990 -2.9691542 -2.9691542 0.061612499 -0.085847132 -0.02733993 0.29802456 -2.9691542 0 119000 -2.9691543 -2.9691543 -0.010449566 -0.010980671 -0.013475796 -0.0068922321 -2.9691543 0 119100 -2.9691543 -2.9691543 0.0064184445 0.009819351 0.0095090944 -7.3111852e-05 -2.9691543 0 119200 -2.9691543 -2.9691543 -0.0013341811 -0.0013246168 -0.00015021247 -0.0025277141 -2.9691543 0 119300 -2.9691543 -2.9691543 -0.00023902348 -0.0004809512 -0.00099516554 0.00075904631 -2.9691543 0 119400 -2.9691543 -2.9691543 -0.00010424023 6.8544226e-05 -0.0005582817 0.00017701678 -2.9691543 0 119500 -2.9691543 -2.9691543 6.5001932e-05 3.9707811e-05 0.000102622 5.2675985e-05 -2.9691543 0 119600 -2.9691543 -2.9691543 -2.3212546e-05 7.8422354e-05 -5.6302319e-05 -9.1757674e-05 -2.9691543 0 119621 -2.9691543 -2.9691543 -1.0674477e-05 -7.0850306e-05 1.2069711e-05 2.6757165e-05 -2.9691543 0 Loop time of 4.05542 on 1 procs for 631 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 = -2.96915422653 -2.96915426725 -2.96915426725 Force two-norm initial, final = 0.000442386 1.06584e-07 Force max component initial, final = 0.0004107 9.76377e-08 Final line search alpha, max atom move = 1 9.76377e-08 Iterations, force evaluations = 631 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.936 | 3.936 | 3.936 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 0.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Other | | 0.0878 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119621 -2.9693322 -2.9693322 -0.72302431 0.20660523 -0.021992866 -2.3536853 -2.9693322 0 119700 -2.9693346 -2.9693346 -0.017084015 -0.041312076 -0.051938021 0.041998053 -2.9693346 0 119800 -2.9693346 -2.9693346 0.00022339943 0.00017311263 0.00065277688 -0.00015569123 -2.9693346 0 119900 -2.9693346 -2.9693346 -2.7660103e-08 -8.9113178e-08 -4.0404152e-07 4.1017439e-07 -2.9693346 0 119923 -2.9693346 -2.9693346 5.3464124e-07 1.5429614e-06 6.6156668e-07 -6.0060438e-07 -2.9693346 0 Loop time of 2.04052 on 1 procs for 302 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96933220553 -2.96933456368 -2.96933456368 Force two-norm initial, final = 0.00335129 2.79692e-09 Force max component initial, final = 0.00324357 2.12619e-09 Final line search alpha, max atom move = 0.5 1.06309e-09 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9806 | 1.9806 | 1.9806 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 0.75 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Other | | 0.04423 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119923 -2.9697098 -2.9697098 -1.5474418 0.40484908 -0.073910706 -4.9732637 -2.9697098 0 120000 -2.9697202 -2.9697202 -0.11648031 0.17741442 -0.5046252 -0.022230158 -2.9697202 0 120100 -2.9697205 -2.9697205 0.01277646 0.024872264 0.0029268245 0.010530291 -2.9697205 0 120200 -2.9697205 -2.9697205 -0.0023925178 0.0095327328 0.0059375516 -0.022647838 -2.9697205 0 120300 -2.9697205 -2.9697205 0.0083147224 0.0082258418 0.0070920695 0.009626256 -2.9697205 0 120400 -2.9697205 -2.9697205 -0.0014214394 -0.0024382712 -0.0021047303 0.00027868324 -2.9697205 0 120500 -2.9697205 -2.9697205 -4.4679272e-05 -4.7073642e-05 -3.5263044e-05 -5.1701129e-05 -2.9697205 0 120600 -2.9697205 -2.9697205 -1.9299228e-05 2.5773e-05 5.6215137e-05 -0.00013988582 -2.9697205 0 120627 -2.9697205 -2.9697205 -3.4434821e-06 -1.9906996e-06 -2.0523308e-06 -6.2874159e-06 -2.9697205 0 Loop time of 4.64937 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9697097727 -2.96972052006 -2.96972052006 Force two-norm initial, final = 0.00707863 1.26195e-08 Force max component initial, final = 0.00685314 8.66399e-09 Final line search alpha, max atom move = 0.5 4.332e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5118 | 4.5118 | 4.5118 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035165 | 0.035165 | 0.035165 | 0.0 | 0.76 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.02 Other | | 0.1015 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120627 -2.9702943 -2.9702943 -2.258962 0.67529996 -0.013403469 -7.4387826 -2.9702943 0 120700 -2.9703182 -2.9703182 0.23319236 0.15562698 0.35311019 0.19083992 -2.9703182 0 120800 -2.9703192 -2.9703192 0.077110703 0.018053483 -0.037501085 0.25077971 -2.9703192 0 120900 -2.9703193 -2.9703193 -0.0077889482 -0.0050698336 -0.020934906 0.0026378946 -2.9703193 0 121000 -2.9703193 -2.9703193 0.00085259767 -0.0026069136 0.010635059 -0.0054703527 -2.9703193 0 121100 -2.9703193 -2.9703193 -0.00084010289 -0.00051765311 -0.001243454 -0.00075920154 -2.9703193 0 121181 -2.9703193 -2.9703193 8.7947501e-05 8.1150746e-06 0.0001555689 0.00010015853 -2.9703193 0 Loop time of 3.65391 on 1 procs for 554 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9702943264 -2.97031927426 -2.97031927426 Force two-norm initial, final = 0.0106027 2.70272e-07 Force max component initial, final = 0.0102492 2.14306e-07 Final line search alpha, max atom move = 1 2.14306e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5425 | 3.5425 | 3.5425 | 0.0 | 96.95 Neigh | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.07 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 0.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.02 Other | | 0.08033 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121181 -2.9710945 -2.9710945 -3.1881748 0.73584412 -0.19201623 -10.108352 -2.9710945 0 121200 -2.9711352 -2.9711352 0.94072829 0.49614778 -0.92342842 3.2494655 -2.9711352 0 121300 -2.9711405 -2.9711405 -0.22551795 0.020936067 -0.36313659 -0.33435333 -2.9711405 0 121400 -2.9711406 -2.9711406 0.062983431 0.090161555 0.036559667 0.06222907 -2.9711406 0 121500 -2.9711406 -2.9711406 -0.027054812 -0.023970759 -0.05067588 -0.0065177966 -2.9711406 0 121600 -2.9711406 -2.9711406 0.0067311219 0.0066550692 -0.0016078259 0.015146122 -2.9711406 0 121700 -2.9711406 -2.9711406 -0.0016209704 -0.0043611791 -0.0012163536 0.00071462161 -2.9711406 0 121800 -2.9711406 -2.9711406 -2.4980289e-05 -2.8226515e-06 -1.9254398e-05 -5.2863819e-05 -2.9711406 0 121887 -2.9711406 -2.9711406 1.7162855e-10 -1.3298495e-09 -2.371076e-08 2.5555495e-08 -2.9711406 0 Loop time of 4.69645 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97109448869 -2.97114063067 -2.97114063067 Force two-norm initial, final = 0.0143798 1.82873e-09 Force max component initial, final = 0.0139246 3.55756e-10 Final line search alpha, max atom move = 0.5 1.77878e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.556 | 4.556 | 4.556 | 0.0 | 97.01 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.05 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 0.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.1018 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 121887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121887 -2.9721212 -2.9721212 -3.9585118 0.83898165 -0.12740707 -12.58711 -2.9721212 0 121900 -2.9721819 -2.9721819 -3.36932 0.33723146 -3.7991265 -6.646065 -2.9721819 0 122000 -2.9721936 -2.9721936 0.19351419 -0.21257535 0.13776069 0.65535722 -2.9721936 0 122100 -2.9721944 -2.9721944 -0.071377253 -0.059752423 -0.011084036 -0.1432953 -2.9721944 0 122200 -2.9721945 -2.9721945 -0.0012514655 0.069101605 -0.025124756 -0.047731245 -2.9721945 0 122300 -2.9721945 -2.9721945 -0.00094957533 -0.014295841 -0.0012415255 0.012688641 -2.9721945 0 122400 -2.9721945 -2.9721945 0.0055367661 0.00099430805 -0.0028152926 0.018431283 -2.9721945 0 122500 -2.9721945 -2.9721945 -0.00017875066 0.00052400181 0.0013904804 -0.0024507342 -2.9721945 0 122600 -2.9721945 -2.9721945 0.0056990416 0.012971791 0.0044005748 -0.00027524143 -2.9721945 0 122700 -2.9721945 -2.9721945 0.00052709459 0.00025254147 0.0003762346 0.00095250772 -2.9721945 0 122800 -2.9721945 -2.9721945 -5.1809986e-06 -1.5662533e-05 -1.1390164e-05 1.1509702e-05 -2.9721945 0 122900 -2.9721945 -2.9721945 -7.9002579e-07 -5.6792266e-07 -6.6791943e-07 -1.1342353e-06 -2.9721945 0 122942 -2.9721945 -2.9721945 -2.5289569e-08 -4.4209721e-08 -4.3652823e-08 1.1993837e-08 -2.9721945 0 Loop time of 7.04651 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97212123235 -2.97219449614 -2.97219449614 Force two-norm initial, final = 0.0179005 1.41393e-10 Force max component initial, final = 0.0173344 6.08608e-11 Final line search alpha, max atom move = 0.5 3.04304e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8358 | 6.8358 | 6.8358 | 0.0 | 97.01 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.03 Comm | 0.05329 | 0.05329 | 0.05329 | 0.0 | 0.76 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.02 Other | | 0.1543 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122942 -2.9733872 -2.9733872 -4.6979185 0.9512847 -0.033215833 -15.011824 -2.9733872 0 123000 -2.9734926 -2.9734926 0.11329931 0.39673716 0.10742977 -0.16426901 -2.9734926 0 123100 -2.9734941 -2.9734941 -0.020133479 0.019597014 0.023141638 -0.10313909 -2.9734941 0 123200 -2.9734941 -2.9734941 -0.00021219503 -0.00011656292 -0.0011809996 0.00066097744 -2.9734941 0 123261 -2.9734941 -2.9734941 -1.3953301e-08 -3.9819905e-07 5.922884e-07 -2.3594925e-07 -2.9734941 0 Loop time of 2.0957 on 1 procs for 319 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9733871862 -2.97349410263 -2.97349410263 Force two-norm initial, final = 0.0213483 2.01273e-08 Force max component initial, final = 0.0206665 4.64889e-09 Final line search alpha, max atom move = 0.5 2.32444e-09 Iterations, force evaluations = 319 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0323 | 2.0323 | 2.0323 | 0.0 | 96.97 Neigh | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.08 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 0.76 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.04537 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 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 : 123261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123261 -2.9749052 -2.9749052 -5.5635809 0.85148978 -0.12447141 -17.417761 -2.9749052 0 123300 -2.9750426 -2.9750426 1.0951692 -0.58373986 2.7709177 1.0983297 -2.9750426 0 123400 -2.9750516 -2.9750516 -0.0015069929 -0.18025464 -0.041390267 0.21712392 -2.9750516 0 123500 -2.975052 -2.975052 -0.052908951 0.0035513433 -0.10846987 -0.05380833 -2.975052 0 123600 -2.975052 -2.975052 0.063362344 0.090689691 0.025861204 0.073536136 -2.975052 0 123700 -2.975052 -2.975052 -0.00047127128 -0.001850673 0.0031561933 -0.0027193341 -2.975052 0 123800 -2.975052 -2.975052 -0.00013920861 0.00017710755 -0.00018497259 -0.00040976079 -2.975052 0 123900 -2.975052 -2.975052 -5.99654e-06 -1.0336525e-05 -5.5307495e-06 -2.1223451e-06 -2.975052 0 123967 -2.975052 -2.975052 -4.8364913e-11 7.2650023e-09 -1.8894035e-09 -5.5206935e-09 -2.975052 0 Loop time of 4.6408 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97490520077 -2.9750520425 -2.9750520425 Force two-norm initial, final = 0.0247544 2.99263e-10 Force max component initial, final = 0.0239688 6.14957e-11 Final line search alpha, max atom move = 0.5 3.07479e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4988 | 4.4988 | 4.4988 | 0.0 | 96.94 Neigh | 0.0047321 | 0.0047321 | 0.0047321 | 0.0 | 0.10 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123967 -2.976682 -2.976682 -6.3522945 0.60234073 -0.019062291 -19.640162 -2.976682 0 124000 -2.9768528 -2.9768528 -0.14045724 0.78467299 -0.23867113 -0.96737359 -2.9768528 0 124100 -2.9768689 -2.9768689 -0.25110161 -0.86648214 -0.331236 0.4444133 -2.9768689 0 124200 -2.9768722 -2.9768722 -0.34805946 -0.5213682 -0.446241 -0.076569186 -2.9768722 0 124300 -2.976873 -2.976873 0.010646544 -0.15143176 0.047129314 0.13624208 -2.976873 0 124400 -2.9768732 -2.9768732 0.02091436 -0.011857949 0.06160388 0.012997148 -2.9768732 0 124500 -2.9768732 -2.9768732 8.9903268e-05 9.540461e-05 0.00058731437 -0.00041300917 -2.9768732 0 124600 -2.9768732 -2.9768732 4.6385938e-06 -5.1883047e-07 2.8933301e-05 -1.449869e-05 -2.9768732 0 124673 -2.9768732 -2.9768732 -2.5944977e-10 1.2279473e-09 1.1222641e-08 -1.3228937e-08 -2.9768732 0 Loop time of 4.63183 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97668199999 -2.97687324684 -2.97687324684 Force two-norm initial, final = 0.0279004 2.40363e-09 Force max component initial, final = 0.0270142 4.99394e-10 Final line search alpha, max atom move = 0.5 2.49697e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4911 | 4.4911 | 4.4911 | 0.0 | 96.96 Neigh | 0.0035462 | 0.0035462 | 0.0035462 | 0.0 | 0.08 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 0.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124673 -2.978713 -2.978713 -7.1519076 0.16867691 0.068592639 -21.692992 -2.978713 0 124700 -2.9789222 -2.9789222 -0.92046251 -2.6434779 -0.38529633 0.26738667 -2.9789222 0 124800 -2.9789476 -2.9789476 0.2582047 -0.028259613 0.33958668 0.46328705 -2.9789476 0 124900 -2.9789503 -2.9789503 -0.22390282 -0.14469458 -0.34077737 -0.18623652 -2.9789503 0 125000 -2.9789508 -2.9789508 0.083764365 0.017281958 0.10524729 0.12876384 -2.9789508 0 125100 -2.9789509 -2.9789509 -9.5050735e-05 -0.0014705891 -0.0025909352 0.0037763721 -2.9789509 0 125200 -2.9789509 -2.9789509 0.00029319513 0.00062111034 0.0012339927 -0.00097551762 -2.9789509 0 125300 -2.9789509 -2.9789509 -5.137551e-06 -5.1550176e-05 -2.2512618e-05 5.8650141e-05 -2.9789509 0 125331 -2.9789509 -2.9789509 -1.9837821e-06 5.8928674e-06 1.2407608e-05 -2.4251822e-05 -2.9789509 0 Loop time of 4.37226 on 1 procs for 658 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 = -2.97871301641 -2.97895094002 -2.97895094002 Force two-norm initial, final = 0.0308053 3.92627e-08 Force max component initial, final = 0.0298218 3.33405e-08 Final line search alpha, max atom move = 1 3.33405e-08 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.239 | 4.239 | 4.239 | 0.0 | 96.95 Neigh | 0.0039465 | 0.0039465 | 0.0039465 | 0.0 | 0.09 Comm | 0.033236 | 0.033236 | 0.033236 | 0.0 | 0.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Other | | 0.09525 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125331 -2.9809744 -2.9809744 -7.6768531 -0.32379548 0.31096898 -23.017733 -2.9809744 0 125400 -2.9812321 -2.9812321 1.3113121 0.61133266 1.362016 1.9605878 -2.9812321 0 125500 -2.9812486 -2.9812486 0.00040266019 -0.14217935 0.41832028 -0.27493295 -2.9812486 0 125600 -2.9812498 -2.9812498 -0.0072949595 0.10135725 -0.042082393 -0.081159736 -2.9812498 0 125700 -2.98125 -2.98125 0.020131933 0.0064273934 0.033789047 0.020179358 -2.98125 0 125800 -2.98125 -2.98125 5.5873782e-05 -0.013135395 0.0076287444 0.0056742721 -2.98125 0 125900 -2.98125 -2.98125 -0.0052413018 0.0006048612 -0.010454465 -0.0058743013 -2.98125 0 126000 -2.98125 -2.98125 0.00013335741 -0.00011876764 0.00041624207 0.0001025978 -2.98125 0 126100 -2.98125 -2.98125 -0.0006632322 -0.00032477518 -0.00075136067 -0.00091356075 -2.98125 0 126200 -2.98125 -2.98125 1.3519415e-05 1.2655024e-05 -3.1005399e-05 5.890862e-05 -2.98125 0 126300 -2.98125 -2.98125 6.1126086e-07 1.849851e-06 1.5101277e-06 -1.5261961e-06 -2.98125 0 126400 -2.98125 -2.98125 3.6417023e-08 -2.4145179e-07 -7.0351678e-07 1.0542196e-06 -2.98125 0 126500 -2.98125 -2.98125 1.181935e-08 3.5711195e-08 5.966615e-08 -5.9919296e-08 -2.98125 0 126600 -2.98125 -2.98125 -1.3791779e-09 -1.8401289e-09 -1.5088627e-09 -7.8854216e-10 -2.98125 0 126700 -2.98125 -2.98125 1.646613e-10 2.1168884e-10 1.986993e-10 8.3595763e-11 -2.98125 0 126740 -2.98125 -2.98125 -3.1167487e-11 -4.1127894e-11 -1.6788354e-11 -3.5586213e-11 -2.98125 0 Loop time of 9.3679 on 1 procs for 1409 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98097437451 -2.98125001754 -2.98125001754 Force two-norm initial, final = 0.0327135 1.31888e-13 Force max component initial, final = 0.0316243 5.6465e-14 Final line search alpha, max atom move = 0.5 2.82325e-14 Iterations, force evaluations = 1409 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0843 | 9.0843 | 9.0843 | 0.0 | 96.97 Neigh | 0.006799 | 0.006799 | 0.006799 | 0.0 | 0.07 Comm | 0.070973 | 0.070973 | 0.070973 | 0.0 | 0.76 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.02 Other | | 0.2041 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126740 -2.9833884 -2.9833884 -8.004753 -1.1132902 0.66972267 -23.570692 -2.9833884 0 126800 -2.9836744 -2.9836744 0.16906885 -1.1500974 0.12337328 1.5339307 -2.9836744 0 126900 -2.9836836 -2.9836836 0.24620067 0.011457867 0.49497043 0.2321737 -2.9836836 0 127000 -2.9836842 -2.9836842 -0.044029981 -0.032692792 -0.14001922 0.040622071 -2.9836842 0 127100 -2.9836842 -2.9836842 -0.0077778942 0.012664569 -0.013860621 -0.022137631 -2.9836842 0 127200 -2.9836843 -2.9836843 0.0094554329 0.0048527653 0.016602168 0.0069113654 -2.9836843 0 127300 -2.9836843 -2.9836843 -0.001409631 0.00048291486 -0.0022310129 -0.0024807951 -2.9836843 0 127400 -2.9836843 -2.9836843 1.5069743e-05 -9.3235578e-05 5.0410742e-05 8.8034064e-05 -2.9836843 0 127446 -2.9836843 -2.9836843 -6.2750193e-09 -2.0117325e-07 3.0277806e-08 1.5207039e-07 -2.9836843 0 Loop time of 4.74984 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98338841331 -2.98368430093 -2.98368430093 Force two-norm initial, final = 0.0335579 1.84359e-08 Force max component initial, final = 0.0323641 3.47532e-09 Final line search alpha, max atom move = 0.5 1.73766e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6037 | 4.6037 | 4.6037 | 0.0 | 96.92 Neigh | 0.0054965 | 0.0054965 | 0.0054965 | 0.0 | 0.12 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.76 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.02 Other | | 0.1035 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127446 -2.985819 -2.985819 -7.9225143 -2.1293756 1.2567975 -22.894965 -2.985819 0 127500 -2.9860718 -2.9860718 1.6411887 2.0425287 0.72343888 2.1575984 -2.9860718 0 127600 -2.9860964 -2.9860964 -0.57889347 -0.66417246 -0.0054823143 -1.0670256 -2.9860964 0 127700 -2.9861001 -2.9861001 0.16369154 0.014783172 0.24865248 0.22763897 -2.9861001 0 127800 -2.9861004 -2.9861004 0.0043522781 0.0068728667 0.0029774826 0.0032064851 -2.9861004 0 127900 -2.9861005 -2.9861005 -0.036700787 -0.038390237 -0.092867037 0.021154912 -2.9861005 0 128000 -2.9861005 -2.9861005 8.5882363e-05 0.00011630467 -0.00016023268 0.00030157509 -2.9861005 0 128100 -2.9861005 -2.9861005 8.3315696e-06 7.0827034e-06 1.0434382e-06 1.6868567e-05 -2.9861005 0 128156 -2.9861005 -2.9861005 -1.5538722e-09 -1.7178164e-08 -3.0091364e-07 3.1343019e-07 -2.9861005 0 Loop time of 4.69489 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98581901035 -2.98610046054 -2.98610046054 Force two-norm initial, final = 0.0327327 7.14183e-10 Force max component initial, final = 0.0314167 4.30137e-10 Final line search alpha, max atom move = 0.5 2.15069e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5504 | 4.5504 | 4.5504 | 0.0 | 96.92 Neigh | 0.0059481 | 0.0059481 | 0.0059481 | 0.0 | 0.13 Comm | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.76 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.02 Other | | 0.102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128156 -2.9880355 -2.9880355 -7.018279 -3.2923369 2.1598919 -19.922392 -2.9880355 0 128200 -2.9882358 -2.9882358 -0.85626036 -1.7704746 0.49867731 -1.2969838 -2.9882358 0 128300 -2.9882514 -2.9882514 -0.091405793 -0.30197773 0.30045982 -0.27269947 -2.9882514 0 128400 -2.9882531 -2.9882531 -0.14744712 -0.31280394 0.053420131 -0.18295755 -2.9882531 0 128500 -2.9882536 -2.9882536 0.11411568 0.21627231 0.038628993 0.087445731 -2.9882536 0 128600 -2.9882538 -2.9882538 0.0025607984 -0.003465035 0.00055758969 0.01058984 -2.9882538 0 128700 -2.9882538 -2.9882538 0.0038766251 0.0015382533 -0.0020828223 0.012174444 -2.9882538 0 128800 -2.9882538 -2.9882538 0.0013492136 0.0010956192 -0.00078758934 0.0037396111 -2.9882538 0 128860 -2.9882538 -2.9882538 3.7006876e-05 2.942143e-05 -0.00015518294 0.00023678213 -2.9882538 0 Loop time of 4.73924 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98803551812 -2.98825379483 -2.98825379483 Force two-norm initial, final = 0.0288757 5.07251e-07 Force max component initial, final = 0.0273219 3.24764e-07 Final line search alpha, max atom move = 0.5 1.62382e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5934 | 4.5934 | 4.5934 | 0.0 | 96.92 Neigh | 0.006819 | 0.006819 | 0.006819 | 0.0 | 0.14 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.76 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.1022 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128860 -2.9897398 -2.9897398 -5.3541581 -4.4646135 3.247848 -14.845709 -2.9897398 0 128900 -2.989847 -2.989847 -0.36662336 -1.2948912 1.0240599 -0.82903876 -2.989847 0 129000 -2.9898583 -2.9898583 0.24893278 -0.053783309 0.8858396 -0.08525794 -2.9898583 0 129100 -2.9898602 -2.9898602 -0.092720461 -0.083795284 -0.2354117 0.041045603 -2.9898602 0 129200 -2.9898604 -2.9898604 -0.003103651 0.050412039 0.020471114 -0.080194106 -2.9898604 0 129300 -2.9898604 -2.9898604 0.019692302 0.039906437 -0.0058483146 0.025018783 -2.9898604 0 129400 -2.9898604 -2.9898604 0.020481648 0.017887945 0.025979345 0.017577653 -2.9898604 0 129500 -2.9898604 -2.9898604 0.00203333 -0.0054393746 0.011469586 6.9778618e-05 -2.9898604 0 129600 -2.9898604 -2.9898604 0.0025471969 0.0029439624 0.0028678208 0.0018298075 -2.9898604 0 129680 -2.9898604 -2.9898604 0.0003130651 0.0007788594 0.00047739745 -0.00031706157 -2.9898604 0 Loop time of 5.32423 on 1 procs for 820 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 = -2.98973983101 -2.98986044178 -2.98986044178 Force two-norm initial, final = 0.0224663 1.37442e-06 Force max component initial, final = 0.0203496 1.0673e-06 Final line search alpha, max atom move = 1 1.0673e-06 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1612 | 5.1612 | 5.1612 | 0.0 | 96.94 Neigh | 0.0060167 | 0.0060167 | 0.0060167 | 0.0 | 0.11 Comm | 0.040558 | 0.040558 | 0.040558 | 0.0 | 0.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1155 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129680 -2.9906641 -2.9906641 -2.9162464 -5.4194364 4.5450871 -7.87439 -2.9906641 0 129700 -2.9906954 -2.9906954 0.51159006 -1.0432261 2.6251176 -0.047121342 -2.9906954 0 129800 -2.9906988 -2.9906988 0.041322161 0.035984902 0.053139279 0.034842301 -2.9906988 0 129900 -2.9906989 -2.9906989 0.00029953853 -0.0052370509 0.013677239 -0.0075415726 -2.9906989 0 130000 -2.9906989 -2.9906989 -0.015087259 -0.027745046 -0.026449255 0.0089325248 -2.9906989 0 130100 -2.9906989 -2.9906989 -0.00098821174 -0.0013428626 0.001295896 -0.0029176687 -2.9906989 0 130200 -2.9906989 -2.9906989 -1.1081296e-06 1.3154026e-06 -4.2108186e-06 -4.2897283e-07 -2.9906989 0 130300 -2.9906989 -2.9906989 2.3741916e-06 2.9253693e-06 1.7621088e-06 2.4350967e-06 -2.9906989 0 130400 -2.9906989 -2.9906989 -1.9132281e-08 -1.7458103e-08 -2.0392875e-08 -1.9545866e-08 -2.9906989 0 130440 -2.9906989 -2.9906989 1.5667635e-08 -1.1792427e-08 -3.3928755e-08 9.2724088e-08 -2.9906989 0 Loop time of 4.99981 on 1 procs for 760 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 = -2.99066413349 -2.99069885282 -2.99069885282 Force two-norm initial, final = 0.0148285 1.42932e-10 Force max component initial, final = 0.01079 1.27063e-10 Final line search alpha, max atom move = 1 1.27063e-10 Iterations, force evaluations = 760 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8489 | 4.8489 | 4.8489 | 0.0 | 96.98 Neigh | 0.0047431 | 0.0047431 | 0.0047431 | 0.0 | 0.09 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 0.75 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.1075 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130440 -2.9907382 -2.9907382 -0.18495396 -5.6684458 5.4250767 -0.31149281 -2.9907382 0 130500 -2.9907401 -2.9907401 -0.00046279283 0.001760727 -0.0034900137 0.00034090815 -2.9907401 0 130600 -2.9907401 -2.9907401 -0.0002549773 -0.00013757645 -0.00021555354 -0.00041180191 -2.9907401 0 130700 -2.9907401 -2.9907401 1.8100368e-05 4.8504661e-05 1.9678764e-07 5.5996553e-06 -2.9907401 0 130750 -2.9907401 -2.9907401 1.3282505e-05 2.0724408e-05 6.8040105e-06 1.2319097e-05 -2.9907401 0 Loop time of 2.04767 on 1 procs for 310 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 = -2.99073821395 -2.99074012993 -2.99074012993 Force two-norm initial, final = 0.0107585 3.43691e-08 Force max component initial, final = 0.00776579 2.83992e-08 Final line search alpha, max atom move = 1 2.83992e-08 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.73 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.02 Other | | 0.04363 | | | 2.13 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: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130750 -2.9899613 -2.9899613 2.9489386 0.61289193 0.40844803 7.8254758 -2.9899613 0 130800 -2.9899888 -2.9899888 -0.011986781 0.054653648 -0.016946512 -0.073667478 -2.9899888 0 130900 -2.9899895 -2.9899895 -0.0055842304 0.0051939906 0.0095477315 -0.031494413 -2.9899895 0 131000 -2.9899895 -2.9899895 -0.0021880545 -0.0030620556 0.0013012722 -0.0048033801 -2.9899895 0 131100 -2.9899895 -2.9899895 -0.0012851876 -0.0017692986 -0.00031124384 -0.0017750204 -2.9899895 0 131200 -2.9899895 -2.9899895 -0.00029758726 0.0017649855 0.00047082319 -0.0031285705 -2.9899895 0 131300 -2.9899895 -2.9899895 2.3381849e-05 2.8484777e-05 2.6277948e-05 1.5382822e-05 -2.9899895 0 131400 -2.9899895 -2.9899895 9.011112e-07 -5.5948382e-06 4.8394468e-06 3.458725e-06 -2.9899895 0 131461 -2.9899895 -2.9899895 -8.9939238e-09 -3.1340963e-07 1.8747558e-07 9.8952279e-08 -2.9899895 0 Loop time of 4.7637 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98996132022 -2.98998954424 -2.98998954424 Force two-norm initial, final = 0.0111763 6.65952e-10 Force max component initial, final = 0.0107208 4.29447e-10 Final line search alpha, max atom move = 0.5 2.14724e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6211 | 4.6211 | 4.6211 | 0.0 | 97.01 Neigh | 0.0042317 | 0.0042317 | 0.0042317 | 0.0 | 0.09 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.76 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1014 | | | 2.13 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131461 -2.989219 -2.989219 2.7354784 -4.86506 5.4069345 7.6645606 -2.989219 0 131500 -2.9892467 -2.9892467 -0.034429036 -0.2585741 -0.015195341 0.17048233 -2.9892467 0 131600 -2.9892484 -2.9892484 0.027801366 0.05213312 -0.13473522 0.1660062 -2.9892484 0 131700 -2.9892486 -2.9892486 0.0031530937 -0.012960962 0.0037298128 0.018690431 -2.9892486 0 131800 -2.9892486 -2.9892486 -0.014533765 0.0050302132 -0.021160614 -0.027470895 -2.9892486 0 131900 -2.9892486 -2.9892486 -4.7074469e-05 -0.00013520452 0.00020381352 -0.00020983242 -2.9892486 0 132000 -2.9892486 -2.9892486 0.0001369003 4.2917856e-06 0.00020570173 0.00020070738 -2.9892486 0 132100 -2.9892486 -2.9892486 -9.7172493e-06 -1.3507772e-05 -3.0677705e-06 -1.2576205e-05 -2.9892486 0 132112 -2.9892486 -2.9892486 2.1575018e-06 1.503142e-05 -2.3616235e-06 -6.1972916e-06 -2.9892486 0 Loop time of 4.46046 on 1 procs for 651 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 = -2.98921903762 -2.98924860389 -2.98924860389 Force two-norm initial, final = 0.0147861 2.27707e-08 Force max component initial, final = 0.0105021 2.06045e-08 Final line search alpha, max atom move = 1 2.06045e-08 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3291 | 4.3291 | 4.3291 | 0.0 | 97.05 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.04 Comm | 0.033838 | 0.033838 | 0.033838 | 0.0 | 0.76 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.01 Other | | 0.09478 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132112 -2.9881428 -2.9881428 3.978857 -4.3206748 5.2407629 11.016483 -2.9881428 0 132200 -2.988199 -2.988199 -0.24916369 -0.59494216 -0.01100639 -0.14154252 -2.988199 0 132300 -2.9881998 -2.9881998 -0.024758727 -0.037221945 0.044619687 -0.081673922 -2.9881998 0 132400 -2.9881999 -2.9881999 0.019451727 0.021509592 0.017541607 0.019303982 -2.9881999 0 132500 -2.9881999 -2.9881999 0.00063994746 0.00013230652 0.00026184622 0.0015256897 -2.9881999 0 132600 -2.9881999 -2.9881999 -1.1840133e-05 -3.7876782e-05 -2.8190847e-05 3.0547229e-05 -2.9881999 0 132700 -2.9881999 -2.9881999 -5.2269956e-06 -9.5377135e-06 -7.8818594e-06 1.7385861e-06 -2.9881999 0 132714 -2.9881999 -2.9881999 1.4604183e-10 -3.3162374e-07 -3.8981866e-07 7.2188052e-07 -2.9881999 0 Loop time of 4.03647 on 1 procs for 602 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98814284129 -2.98819986622 -2.98819986622 Force two-norm initial, final = 0.0182491 1.71628e-09 Force max component initial, final = 0.0150974 9.89231e-10 Final line search alpha, max atom move = 1 9.89231e-10 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9127 | 3.9127 | 3.9127 | 0.0 | 96.93 Neigh | 0.0039592 | 0.0039592 | 0.0039592 | 0.0 | 0.10 Comm | 0.030531 | 0.030531 | 0.030531 | 0.0 | 0.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.01 Other | | 0.08851 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132714 -2.9870042 -2.9870042 4.3684128 -3.6429227 4.7353344 12.012827 -2.9870042 0 132800 -2.9870699 -2.9870699 0.04572313 0.35104264 0.48247517 -0.69634842 -2.9870699 0 132900 -2.9870701 -2.9870701 0.0094145759 -0.0075435107 0.049013918 -0.013226679 -2.9870701 0 133000 -2.9870701 -2.9870701 0.00026360241 0.0001781381 0.00042822699 0.00018444213 -2.9870701 0 133079 -2.9870701 -2.9870701 1.1537892e-06 1.4642284e-06 2.9145893e-06 -9.1745025e-07 -2.9870701 0 Loop time of 2.42899 on 1 procs for 365 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98700419112 -2.98707013688 -2.98707013688 Force two-norm initial, final = 0.0189701 2.23398e-08 Force max component initial, final = 0.0164667 5.78333e-09 Final line search alpha, max atom move = 0.5 2.89166e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3536 | 2.3536 | 2.3536 | 0.0 | 96.90 Neigh | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.15 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.77 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.02 Other | | 0.05273 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133079 -2.9859566 -2.9859566 4.1827013 -2.8864077 4.0395268 11.394985 -2.9859566 0 133100 -2.9860092 -2.9860092 0.3673417 -0.42494586 1.0504578 0.47651318 -2.9860092 0 133200 -2.9860144 -2.9860144 0.26165 0.52827842 0.19387141 0.06280017 -2.9860144 0 133300 -2.9860146 -2.9860146 -0.046401863 -0.13699087 -0.074013086 0.071798363 -2.9860146 0 133400 -2.9860146 -2.9860146 -0.016582873 -0.034267613 0.026748772 -0.042229777 -2.9860146 0 133500 -2.9860146 -2.9860146 0.00090060602 -0.00016981018 0.00050795403 0.0023636742 -2.9860146 0 133600 -2.9860146 -2.9860146 -0.00071219669 -0.00084110595 -0.0010469061 -0.00024857799 -2.9860146 0 133700 -2.9860146 -2.9860146 -4.3684789e-07 4.3781128e-07 2.0590639e-07 -1.9542613e-06 -2.9860146 0 133783 -2.9860146 -2.9860146 -4.1931215e-08 -9.902377e-07 1.035949e-06 -1.7150495e-07 -2.9860146 0 Loop time of 4.82508 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98595663024 -2.9860146172 -2.9860146172 Force two-norm initial, final = 0.0175879 2.27206e-09 Force max component initial, final = 0.0156238 1.42066e-09 Final line search alpha, max atom move = 0.5 7.10331e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.678 | 4.678 | 4.678 | 0.0 | 96.95 Neigh | 0.0039072 | 0.0039072 | 0.0039072 | 0.0 | 0.08 Comm | 0.036771 | 0.036771 | 0.036771 | 0.0 | 0.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.1056 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133783 -2.9850879 -2.9850879 3.4756513 -2.1874091 3.0836992 9.5306638 -2.9850879 0 133800 -2.985124 -2.985124 0.46092706 0.36526829 0.29024251 0.7272704 -2.985124 0 133900 -2.9851287 -2.9851287 0.021164785 -0.00057648746 0.012863757 0.051207086 -2.9851287 0 134000 -2.9851287 -2.9851287 -0.02335198 -0.045145098 -0.014099887 -0.010810954 -2.9851287 0 134100 -2.9851287 -2.9851287 5.2705477e-05 -0.00010052566 0.00018534373 7.3298368e-05 -2.9851287 0 134136 -2.9851287 -2.9851287 -1.3458225e-05 -4.708598e-05 5.3040487e-05 -4.6329183e-05 -2.9851287 0 Loop time of 2.43198 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9850878778 -2.98512870392 -2.98512870392 Force two-norm initial, final = 0.014523 1.4885e-07 Force max component initial, final = 0.0130708 7.27551e-08 Final line search alpha, max atom move = 0.5 3.63776e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.356 | 2.356 | 2.356 | 0.0 | 96.88 Neigh | 0.005022 | 0.005022 | 0.005022 | 0.0 | 0.21 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.76 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.0521 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134136 -2.9844403 -2.9844403 2.5759776 -1.5949479 2.1931224 7.1297584 -2.9844403 0 134200 -2.984463 -2.984463 0.091076941 0.16318123 -0.061678709 0.1717283 -2.984463 0 134300 -2.9844633 -2.9844633 -0.0059860428 -0.0009484869 -0.011219553 -0.0057900886 -2.9844633 0 134400 -2.9844633 -2.9844633 -5.9464239e-05 0.0028657925 -0.00047340246 -0.0025707828 -2.9844633 0 134500 -2.9844633 -2.9844633 -0.0016079297 -0.0004602351 -0.0019407393 -0.0024228146 -2.9844633 0 134511 -2.9844633 -2.9844633 -2.025743e-05 2.2313299e-05 7.0564333e-06 -9.0142021e-05 -2.9844633 0 Loop time of 2.51125 on 1 procs for 375 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98444033112 -2.98446334967 -2.98446334967 Force two-norm initial, final = 0.0108079 2.31116e-07 Force max component initial, final = 0.0097802 1.23649e-07 Final line search alpha, max atom move = 0.5 6.18246e-08 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4343 | 2.4343 | 2.4343 | 0.0 | 96.94 Neigh | 0.0034943 | 0.0034943 | 0.0034943 | 0.0 | 0.14 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.02 Other | | 0.05365 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134511 -2.9840368 -2.9840368 1.6649013 -0.90659875 1.3968063 4.5044963 -2.9840368 0 134600 -2.984046 -2.984046 -0.010887726 -0.018981317 -0.0030792762 -0.010602584 -2.984046 0 134700 -2.9840461 -2.9840461 -0.00034082668 -0.0015659429 0.002417481 -0.0018740181 -2.9840461 0 134800 -2.9840461 -2.9840461 0.00037733582 4.5425666e-05 0.00070441732 0.00038216447 -2.9840461 0 134867 -2.9840461 -2.9840461 -1.8466135e-07 2.4881578e-07 -1.2162283e-06 4.1342849e-07 -2.9840461 0 Loop time of 2.31488 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98403678744 -2.98404606218 -2.98404606218 Force two-norm initial, final = 0.00680236 4.26475e-08 Force max component initial, final = 0.00618002 8.13825e-09 Final line search alpha, max atom move = 0.5 4.06912e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2466 | 2.2466 | 2.2466 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Other | | 0.05021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134867 -2.9838879 -2.9838879 0.49865535 -0.48127502 0.39429463 1.5829465 -2.9838879 0 134900 -2.9838891 -2.9838891 0.0071500705 -0.06772929 -0.054167888 0.14334739 -2.9838891 0 135000 -2.9838892 -2.9838892 -0.0055233933 0.0068085287 -0.00071088382 -0.022667825 -2.9838892 0 135100 -2.9838892 -2.9838892 0.0055058306 0.0044542693 0.003477168 0.0085860545 -2.9838892 0 135200 -2.9838892 -2.9838892 -0.0012781006 -0.0014046313 -0.0011779006 -0.00125177 -2.9838892 0 135300 -2.9838892 -2.9838892 -0.00027537037 -0.00048471968 -0.00047807345 0.00013668201 -2.9838892 0 135400 -2.9838892 -2.9838892 6.3894578e-05 1.9255717e-05 3.0737016e-05 0.000141691 -2.9838892 0 135500 -2.9838892 -2.9838892 8.1173247e-05 0.00015397964 0.00013289311 -4.3353008e-05 -2.9838892 0 135583 -2.9838892 -2.9838892 3.0681164e-06 -3.1341071e-08 -1.1171303e-06 1.0352821e-05 -2.9838892 0 Loop time of 4.75059 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9838879281 -2.98388919397 -2.98388919397 Force two-norm initial, final = 0.00241814 1.56944e-08 Force max component initial, final = 0.00217199 1.42051e-08 Final line search alpha, max atom move = 0.5 7.10257e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6107 | 4.6107 | 4.6107 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 0.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.1041 | | | 2.19 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: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135583 -2.9839944 -2.9839944 -0.38579904 0.22724432 -0.31106576 -1.0735757 -2.9839944 0 135600 -2.9839949 -2.9839949 0.06575857 0.021313771 0.069963328 0.10599861 -2.9839949 0 135700 -2.9839949 -2.9839949 -0.00041728512 0.00043638437 0.0010872323 -0.002775472 -2.9839949 0 135800 -2.9839949 -2.9839949 -0.00028033449 -0.0010850204 -0.0013138856 0.0015579025 -2.9839949 0 135873 -2.9839949 -2.9839949 -6.2735888e-06 -2.1934692e-06 -5.1666095e-06 -1.1460688e-05 -2.9839949 0 Loop time of 1.89742 on 1 procs for 290 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 = -2.9839944154 -2.98399494597 -2.98399494597 Force two-norm initial, final = 0.00161479 1.98531e-08 Force max component initial, final = 0.00147312 1.5726e-08 Final line search alpha, max atom move = 1 1.5726e-08 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014283 | 0.014283 | 0.014283 | 0.0 | 0.75 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Other | | 0.04092 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135873 -2.9843549 -2.9843549 -1.3638611 0.85524376 -1.1401466 -3.8066805 -2.9843549 0 135900 -2.9843611 -2.9843611 0.043081651 0.097905104 -0.10600187 0.13734172 -2.9843611 0 136000 -2.9843616 -2.9843616 0.0020154331 0.015339194 0.00017542841 -0.0094683228 -2.9843616 0 136100 -2.9843616 -2.9843616 0.0001048254 0.00099536634 -0.00067662502 -4.265121e-06 -2.9843616 0 136200 -2.9843616 -2.9843616 3.229083e-06 1.0717197e-05 -2.1840647e-05 2.08107e-05 -2.9843616 0 136228 -2.9843616 -2.9843616 -4.4996855e-09 -4.4845175e-08 1.5452068e-08 1.589405e-08 -2.9843616 0 Loop time of 2.43479 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98435487208 -2.98436157903 -2.98436157903 Force two-norm initial, final = 0.00575037 2.89677e-09 Force max component initial, final = 0.00522325 7.65854e-10 Final line search alpha, max atom move = 0.5 3.82927e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3636 | 2.3636 | 2.3636 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Other | | 0.05261 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136228 -2.9849632 -2.9849632 -2.2434136 1.3573988 -1.8718313 -6.2158083 -2.9849632 0 136300 -2.9849818 -2.9849818 0.018741927 0.33242842 -0.29940964 0.023206995 -2.9849818 0 136400 -2.9849819 -2.9849819 0.012797539 0.0052538028 0.020830139 0.012308675 -2.9849819 0 136500 -2.9849819 -2.9849819 -0.00067247772 -0.0018539961 -0.0017959312 0.0016324941 -2.9849819 0 136600 -2.9849819 -2.9849819 5.7984041e-05 4.8175322e-05 2.738876e-05 9.8388041e-05 -2.9849819 0 136657 -2.9849819 -2.9849819 -6.1795321e-07 2.898983e-06 -1.3324128e-06 -3.4204298e-06 -2.9849819 0 Loop time of 2.94112 on 1 procs for 429 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 = -2.98496320493 -2.98498193357 -2.98498193357 Force two-norm initial, final = 0.00939406 9.52026e-09 Force max component initial, final = 0.00852811 4.69293e-09 Final line search alpha, max atom move = 1 4.69293e-09 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8536 | 2.8536 | 2.8536 | 0.0 | 97.02 Neigh | 0.002341 | 0.002341 | 0.002341 | 0.0 | 0.08 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.02 Other | | 0.06259 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 136657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136657 -2.9857952 -2.9857952 -3.0245143 1.9346068 -2.6328614 -8.3752883 -2.9857952 0 136700 -2.9858266 -2.9858266 0.6172881 0.3964262 0.58601418 0.86942391 -2.9858266 0 136800 -2.9858295 -2.9858295 -0.38175278 -0.52262455 -0.33402754 -0.28860624 -2.9858295 0 136900 -2.9858299 -2.9858299 -0.017269884 0.060490327 -0.032717715 -0.079582263 -2.9858299 0 137000 -2.9858299 -2.9858299 0.016115886 0.031940011 0.016019917 0.00038772965 -2.9858299 0 137100 -2.9858299 -2.9858299 0.0094305278 0.010805839 0.013602844 0.0038829012 -2.9858299 0 137200 -2.9858299 -2.9858299 -0.0032535872 0.0065239907 -0.0093998278 -0.0068849245 -2.9858299 0 137300 -2.9858299 -2.9858299 -0.00029510388 -0.00017387098 -0.00040702388 -0.0003044168 -2.9858299 0 137367 -2.9858299 -2.9858299 -5.3800917e-05 -0.00017809667 2.0834028e-05 -4.140113e-06 -2.9858299 0 Loop time of 4.84031 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98579518707 -2.98582993872 -2.98582993872 Force two-norm initial, final = 0.0127318 3.10436e-07 Force max component initial, final = 0.0114892 2.44247e-07 Final line search alpha, max atom move = 0.5 1.22124e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6948 | 4.6948 | 4.6948 | 0.0 | 96.99 Neigh | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 0.05 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1053 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 137367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137367 -2.9868103 -2.9868103 -3.6778242 2.4729887 -3.4049038 -10.101558 -2.9868103 0 137400 -2.9868549 -2.9868549 -0.34540683 -0.46637558 0.49996323 -1.0698082 -2.9868549 0 137500 -2.9868603 -2.9868603 0.27714705 0.57644672 0.1362233 0.11877113 -2.9868603 0 137600 -2.9868613 -2.9868613 0.067418221 0.078400509 -0.0037527812 0.12760693 -2.9868613 0 137700 -2.9868614 -2.9868614 -0.01131913 -0.065402275 0.010196412 0.021248473 -2.9868614 0 137800 -2.9868614 -2.9868614 0.02541004 0.015460881 0.024169946 0.036599294 -2.9868614 0 137900 -2.9868614 -2.9868614 0.0037903357 0.0079832949 0.0013479021 0.0020398103 -2.9868614 0 138000 -2.9868614 -2.9868614 -9.8898079e-05 0.0010465288 -0.0010105739 -0.00033264908 -2.9868614 0 138078 -2.9868614 -2.9868614 9.9735775e-08 8.3456316e-07 -1.1964755e-06 6.611197e-07 -2.9868614 0 Loop time of 4.68916 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98681027284 -2.98686141539 -2.98686141539 Force two-norm initial, final = 0.0154857 1.17588e-07 Force max component initial, final = 0.0138545 2.60374e-08 Final line search alpha, max atom move = 0.5 1.30187e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5482 | 4.5482 | 4.5482 | 0.0 | 96.99 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.04 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 138078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138078 -2.9879328 -2.9879328 -3.9240795 3.1527093 -4.0686853 -10.856262 -2.9879328 0 138100 -2.987985 -2.987985 -0.69886207 -0.76864974 -1.4243218 0.096385337 -2.987985 0 138200 -2.9879924 -2.9879924 0.034987375 -0.4198909 0.24257045 0.28228257 -2.9879924 0 138300 -2.9879936 -2.9879936 -0.11853009 -0.13224609 0.0011476218 -0.2244918 -2.9879936 0 138400 -2.9879937 -2.9879937 0.030725452 0.045758275 0.042876276 0.0035418039 -2.9879937 0 138500 -2.9879937 -2.9879937 -0.0055861371 0.012842954 -0.026207535 -0.0033938303 -2.9879937 0 138600 -2.9879937 -2.9879937 -0.00010319625 0.0086353839 -0.0010568199 -0.0078881528 -2.9879937 0 138700 -2.9879937 -2.9879937 -8.6160374e-05 -0.0028227531 0.0015807464 0.00098352566 -2.9879937 0 138784 -2.9879937 -2.9879937 -2.9814426e-07 3.5051536e-06 4.9394822e-06 -9.3390686e-06 -2.9879937 0 Loop time of 4.61951 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98793282583 -2.98799372725 -2.98799372725 Force two-norm initial, final = 0.0169907 1.36473e-07 Force max component initial, final = 0.014886 2.96724e-08 Final line search alpha, max atom move = 0.5 1.48362e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.476 | 4.476 | 4.476 | 0.0 | 96.89 Neigh | 0.005687 | 0.005687 | 0.005687 | 0.0 | 0.12 Comm | 0.035349 | 0.035349 | 0.035349 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.1016 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138784 -2.9890289 -2.9890289 -3.8410058 3.7177259 -4.6651229 -10.57562 -2.9890289 0 138800 -2.9890788 -2.9890788 -0.011841755 0.094694677 0.06367192 -0.19389186 -2.9890788 0 138900 -2.9890862 -2.9890862 0.0018509395 0.025615567 -0.016910296 -0.0031524527 -2.9890862 0 139000 -2.9890863 -2.9890863 -0.0062641058 0.011207281 -0.0024089764 -0.027590623 -2.9890863 0 139100 -2.9890863 -2.9890863 0.00090233851 0.00082658772 0.0013500915 0.00053033629 -2.9890863 0 139200 -2.9890863 -2.9890863 4.8550654e-05 3.922253e-05 6.1136814e-05 4.5292617e-05 -2.9890863 0 139270 -2.9890863 -2.9890863 -3.8557367e-05 -8.8905046e-05 -2.2714947e-05 -4.0521072e-06 -2.9890863 0 Loop time of 3.22773 on 1 procs for 486 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 = -2.98902886422 -2.98908629091 -2.98908629091 Force two-norm initial, final = 0.0171226 1.27147e-07 Force max component initial, final = 0.0144975 1.21821e-07 Final line search alpha, max atom move = 1 1.21821e-07 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1252 | 3.1252 | 3.1252 | 0.0 | 96.82 Neigh | 0.0072238 | 0.0072238 | 0.0072238 | 0.0 | 0.22 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.78 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.02 Other | | 0.06951 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139270 -2.9898903 -2.9898903 -2.9287825 4.4408988 -5.0185075 -8.2087388 -2.9898903 0 139300 -2.9899224 -2.9899224 -0.12130211 -0.039421291 -0.22268914 -0.10179591 -2.9899224 0 139400 -2.9899251 -2.9899251 0.11679679 0.057470629 0.18282757 0.11009217 -2.9899251 0 139500 -2.9899254 -2.9899254 0.0033529542 -0.037879394 0.025864149 0.022074108 -2.9899254 0 139600 -2.9899255 -2.9899255 -0.059560716 -0.086769233 -0.046608138 -0.045304775 -2.9899255 0 139700 -2.9899255 -2.9899255 0.007808315 0.015904857 0.0099763999 -0.0024563117 -2.9899255 0 139800 -2.9899255 -2.9899255 -0.00076652229 0.00042952225 -7.22632e-05 -0.0026568259 -2.9899255 0 139900 -2.9899255 -2.9899255 -1.2861945e-05 -1.2042405e-05 -1.4031482e-05 -1.2511947e-05 -2.9899255 0 139976 -2.9899255 -2.9899255 3.0823604e-09 3.8277232e-08 -2.0115509e-08 -8.9146423e-09 -2.9899255 0 Loop time of 4.86623 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98989030513 -2.98992548793 -2.98992548793 Force two-norm initial, final = 0.0148557 1.37753e-09 Force max component initial, final = 0.0112501 2.70332e-10 Final line search alpha, max atom move = 0.5 1.35166e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7227 | 4.7227 | 4.7227 | 0.0 | 97.05 Neigh | 0.0043592 | 0.0043592 | 0.0043592 | 0.0 | 0.09 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.02 Other | | 0.1032 | | | 2.12 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: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139976 -2.9902409 -2.9902409 -1.0378489 4.9647988 -5.0515982 -3.0267473 -2.9902409 0 140000 -2.9902474 -2.9902474 -0.22551504 -0.033413701 -0.28197478 -0.36115664 -2.9902474 0 140100 -2.9902476 -2.9902476 0.0068174545 0.0070544513 0.011626163 0.0017717495 -2.9902476 0 140200 -2.9902476 -2.9902476 -0.00033434149 -0.0039379196 -0.00038283029 0.0033177254 -2.9902476 0 140300 -2.9902476 -2.9902476 -0.00060734627 -0.00068481661 0.00019220214 -0.0013294243 -2.9902476 0 140332 -2.9902476 -2.9902476 -7.0407785e-08 -3.0128859e-06 1.9576156e-06 8.4404693e-07 -2.9902476 0 Loop time of 2.37005 on 1 procs for 356 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99024094631 -2.9902476305 -2.9902476305 Force two-norm initial, final = 0.0106281 1.48337e-07 Force max component initial, final = 0.00692198 3.27576e-08 Final line search alpha, max atom move = 0.5 1.63788e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3007 | 2.3007 | 2.3007 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 0.75 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Other | | 0.05119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140332 -2.9898157 -2.9898157 1.5807599 5.2390216 -4.6251799 4.1284381 -2.9898157 0 140400 -2.9898248 -2.9898248 -0.14660225 -0.2503887 -0.29642825 0.10701019 -2.9898248 0 140500 -2.9898252 -2.9898252 -0.031140266 0.032393038 -0.12913175 0.0033179139 -2.9898252 0 140600 -2.9898253 -2.9898253 0.021078483 0.019049088 0.03205425 0.012132111 -2.9898253 0 140700 -2.9898253 -2.9898253 0.003173182 0.0054287238 0.0056039682 -0.0015131461 -2.9898253 0 140800 -2.9898253 -2.9898253 0.00084459503 -9.088006e-05 -0.00019783328 0.0028224984 -2.9898253 0 140804 -2.9898253 -2.9898253 0.0003605725 0.00032463161 0.0003275038 0.00042958208 -2.9898253 0 Loop time of 3.07738 on 1 procs for 472 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 = -2.98981567271 -2.98982528528 -2.98982528528 Force two-norm initial, final = 0.0112386 9.80103e-07 Force max component initial, final = 0.00717835 5.88588e-07 Final line search alpha, max atom move = 1 5.88588e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9873 | 2.9873 | 2.9873 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.02 Other | | 0.06633 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140804 -2.9885173 -2.9885173 4.6948139 4.9945392 -3.7615391 12.851442 -2.9885173 0 140900 -2.9885939 -2.9885939 -0.021413256 -0.010073248 -0.0083535662 -0.045812952 -2.9885939 0 141000 -2.988594 -2.988594 -0.0013038512 0.0026095125 -0.0056684677 -0.00085259833 -2.988594 0 141100 -2.988594 -2.988594 -0.00028115132 -0.001033796 2.9827296e-05 0.00016051473 -2.988594 0 141159 -2.988594 -2.988594 -1.6933821e-07 -3.1769891e-06 1.5837749e-06 1.0851996e-06 -2.988594 0 Loop time of 2.2968 on 1 procs for 355 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98851726689 -2.98859398128 -2.98859398128 Force two-norm initial, final = 0.0202178 1.25591e-07 Force max component initial, final = 0.0176103 2.59822e-08 Final line search alpha, max atom move = 0.5 1.29911e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2225 | 2.2225 | 2.2225 | 0.0 | 96.77 Neigh | 0.0056829 | 0.0056829 | 0.0056829 | 0.0 | 0.25 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.02 Other | | 0.04999 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141159 -2.9865143 -2.9865143 7.5491339 4.2338546 -2.661309 21.074856 -2.9865143 0 141200 -2.9866952 -2.9866952 -0.067368697 -0.71423182 0.709088 -0.19696227 -2.9866952 0 141300 -2.9867033 -2.9867033 0.2047353 -0.29367673 0.56478277 0.34309987 -2.9867033 0 141400 -2.9867041 -2.9867041 0.051912698 0.031563652 0.024174285 0.10000016 -2.9867041 0 141500 -2.9867043 -2.9867043 0.10413461 0.15201737 0.07974599 0.080640457 -2.9867043 0 141600 -2.9867043 -2.9867043 -0.00020489864 0.0015751695 -0.0051105092 0.0029206437 -2.9867043 0 141700 -2.9867043 -2.9867043 5.4914951e-05 6.8139876e-05 2.0034565e-05 7.6570412e-05 -2.9867043 0 141800 -2.9867043 -2.9867043 -7.3706654e-06 -5.3193512e-06 -9.7622313e-06 -7.0304138e-06 -2.9867043 0 141866 -2.9867043 -2.9867043 2.7297368e-09 1.5916758e-08 -3.4466578e-08 2.6739031e-08 -2.9867043 0 Loop time of 4.77675 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98651434966 -2.98670431716 -2.98670431716 Force two-norm initial, final = 0.0307743 1.40466e-09 Force max component initial, final = 0.0288864 3.06863e-10 Final line search alpha, max atom move = 0.5 1.53431e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6318 | 4.6318 | 4.6318 | 0.0 | 96.97 Neigh | 0.0054486 | 0.0054486 | 0.0054486 | 0.0 | 0.11 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 0.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02 Other | | 0.1027 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141866 -2.9841446 -2.9841446 9.2322445 2.9539721 -1.6889978 26.431759 -2.9841446 0 141900 -2.9844169 -2.9844169 0.54491707 0.22654699 0.66068914 0.74751507 -2.9844169 0 142000 -2.9844308 -2.9844308 0.35363211 0.19295788 0.45925143 0.40868702 -2.9844308 0 142100 -2.984431 -2.984431 0.013641873 -0.0079746167 0.023386459 0.025513778 -2.984431 0 142200 -2.984431 -2.984431 0.0066600557 -0.020788118 -0.0024268273 0.043195112 -2.984431 0 142300 -2.984431 -2.984431 -0.00033701708 -9.1476185e-05 -0.00087148193 -4.8093109e-05 -2.984431 0 142400 -2.984431 -2.984431 -0.0003942095 -0.0014171098 0.00079118526 -0.00055670395 -2.984431 0 142500 -2.984431 -2.984431 1.9783699e-05 0.00011325137 -5.8856457e-05 4.9561815e-06 -2.984431 0 142597 -2.984431 -2.984431 5.373344e-07 7.0254465e-07 8.9362219e-07 1.5836348e-08 -2.984431 0 Loop time of 4.86666 on 1 procs for 731 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98414464747 -2.98443103735 -2.98443103735 Force two-norm initial, final = 0.0379168 2.09686e-09 Force max component initial, final = 0.0362444 1.22605e-09 Final line search alpha, max atom move = 0.5 6.13024e-10 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7173 | 4.7173 | 4.7173 | 0.0 | 96.93 Neigh | 0.0083416 | 0.0083416 | 0.0083416 | 0.0 | 0.17 Comm | 0.03652 | 0.03652 | 0.03652 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1036 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 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 : 142597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142597 -2.9817092 -2.9817092 9.9622954 1.7528858 -0.91477502 29.048776 -2.9817092 0 142600 -2.9817504 -2.9817504 11.651465 5.1939767 4.6468704 25.113548 -2.9817504 0 142700 -2.9820403 -2.9820403 0.077486251 0.19534207 -0.18745678 0.22457346 -2.9820403 0 142800 -2.9820409 -2.9820409 0.059987067 -0.011780169 0.10482488 0.086916486 -2.9820409 0 142900 -2.982041 -2.982041 0.028667238 0.00992184 0.069419934 0.0066599395 -2.982041 0 143000 -2.982041 -2.982041 -0.0022583887 -0.0051608782 -0.0036058964 0.0019916085 -2.982041 0 143100 -2.982041 -2.982041 -0.00085036822 -0.0030804743 -0.0052988792 0.0058282489 -2.982041 0 143200 -2.982041 -2.982041 7.5805347e-06 -4.6426158e-07 -1.7707251e-05 4.0913117e-05 -2.982041 0 143300 -2.982041 -2.982041 -8.7646589e-09 6.8397471e-09 -6.2331742e-08 2.9198018e-08 -2.982041 0 143400 -2.982041 -2.982041 5.8176975e-09 1.1212363e-08 5.6213572e-09 6.1937274e-10 -2.982041 0 143500 -2.982041 -2.982041 1.3309401e-10 4.2166056e-10 1.3953913e-09 -1.4177698e-09 -2.982041 0 143567 -2.982041 -2.982041 3.6586172e-11 5.6477903e-12 1.7953201e-11 8.6157523e-11 -2.982041 0 Loop time of 6.55459 on 1 procs for 970 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 = -2.98170922436 -2.98204101386 -2.98204101386 Force two-norm initial, final = 0.0414103 1.69529e-13 Force max component initial, final = 0.0398542 1.18196e-13 Final line search alpha, max atom move = 1 1.18196e-13 Iterations, force evaluations = 970 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3522 | 6.3522 | 6.3522 | 0.0 | 96.91 Neigh | 0.0078576 | 0.0078576 | 0.0078576 | 0.0 | 0.12 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 0.77 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.02 Other | | 0.1428 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143567 -2.9794041 -2.9794041 9.7493581 0.64737058 -0.39778739 28.998491 -2.9794041 0 143600 -2.9797075 -2.9797075 1.3306766 1.3602867 1.4411318 1.1906114 -2.9797075 0 143700 -2.9797228 -2.9797228 -0.30543855 0.29593835 0.22194464 -1.4341986 -2.9797228 0 143800 -2.9797257 -2.9797257 0.30902416 0.27160614 0.27465488 0.38081145 -2.9797257 0 143900 -2.9797268 -2.9797268 -0.23989629 -0.18074002 -0.17566994 -0.36327892 -2.9797268 0 144000 -2.9797273 -2.9797273 -0.029929925 0.017539416 -0.063842337 -0.043486854 -2.9797273 0 144100 -2.9797273 -2.9797273 -0.028177051 -0.03391716 -0.029088386 -0.021525605 -2.9797273 0 144200 -2.9797273 -2.9797273 -0.0031326484 -0.0077490003 0.0041435632 -0.005792508 -2.9797273 0 144300 -2.9797273 -2.9797273 0.00065337544 0.0018963592 0.00010823436 -4.4467272e-05 -2.9797273 0 144400 -2.9797273 -2.9797273 2.5861876e-05 2.2419084e-05 5.5627544e-05 -4.6100173e-07 -2.9797273 0 144500 -2.9797273 -2.9797273 9.2384502e-07 -6.6598902e-07 2.2577412e-06 1.1797829e-06 -2.9797273 0 144595 -2.9797273 -2.9797273 -1.9528655e-08 -3.7315364e-08 -2.7367518e-08 6.096917e-09 -2.9797273 0 Loop time of 6.81263 on 1 procs for 1028 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 = -2.97940407971 -2.9797272914 -2.9797272914 Force two-norm initial, final = 0.0412438 9.3121e-11 Force max component initial, final = 0.039809 5.12633e-11 Final line search alpha, max atom move = 1 5.12633e-11 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6043 | 6.6043 | 6.6043 | 0.0 | 96.94 Neigh | 0.007592 | 0.007592 | 0.007592 | 0.0 | 0.11 Comm | 0.052086 | 0.052086 | 0.052086 | 0.0 | 0.76 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.02 Other | | 0.1473 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144595 -2.9773176 -2.9773176 8.9019586 -0.39472211 -0.1142453 27.214843 -2.9773176 0 144600 -2.977499 -2.977499 -14.257063 -12.461205 -11.443442 -18.866542 -2.977499 0 144700 -2.9775974 -2.9775974 -0.42888803 -0.31236221 -0.49956806 -0.47473381 -2.9775974 0 144800 -2.9775999 -2.9775999 -0.13423363 -0.053922156 -0.10401541 -0.24476331 -2.9775999 0 144900 -2.9776007 -2.9776007 0.047849058 0.055677492 0.11077067 -0.022900985 -2.9776007 0 145000 -2.9776009 -2.9776009 -0.0097000817 -0.04727131 0.096940844 -0.078769779 -2.9776009 0 145100 -2.9776009 -2.9776009 0.026308047 0.031260027 0.021284417 0.026379697 -2.9776009 0 145200 -2.9776009 -2.9776009 -0.00028878342 -0.0011957275 -0.0019079395 0.0022373168 -2.9776009 0 145300 -2.9776009 -2.9776009 -4.5216004e-05 -4.5275355e-05 -4.9904933e-05 -4.0467725e-05 -2.9776009 0 145400 -2.9776009 -2.9776009 -0.00014249202 -0.00014038684 0.00021746044 -0.00050454967 -2.9776009 0 145500 -2.9776009 -2.9776009 2.428311e-05 2.8850875e-05 2.0908126e-05 2.3090329e-05 -2.9776009 0 145600 -2.9776009 -2.9776009 4.1098092e-07 -1.4677275e-06 -5.6930658e-06 8.393736e-06 -2.9776009 0 145653 -2.9776009 -2.9776009 2.9260371e-09 1.8516005e-08 -4.7508308e-09 -4.9870629e-09 -2.9776009 0 Loop time of 6.97204 on 1 procs for 1058 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97731761136 -2.9776009173 -2.9776009173 Force two-norm initial, final = 0.0386884 6.98867e-10 Force max component initial, final = 0.0373831 1.66051e-10 Final line search alpha, max atom move = 0.5 8.30255e-11 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7643 | 6.7643 | 6.7643 | 0.0 | 97.02 Neigh | 0.005219 | 0.005219 | 0.005219 | 0.0 | 0.07 Comm | 0.051769 | 0.051769 | 0.051769 | 0.0 | 0.74 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.02 Other | | 0.1494 | | | 2.14 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: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145653 -2.9754876 -2.9754876 8.0356101 -0.67486075 0.06820897 24.713482 -2.9754876 0 145700 -2.9757087 -2.9757087 -0.46246146 -0.99621124 -0.1623327 -0.22884045 -2.9757087 0 145800 -2.975717 -2.975717 -0.12538499 -0.23289882 0.25777435 -0.40103051 -2.975717 0 145900 -2.9757184 -2.9757184 -0.12841973 -0.11225087 -0.054524529 -0.21848378 -2.9757184 0 146000 -2.9757188 -2.9757188 0.033883921 -0.015078874 0.056564921 0.060165715 -2.9757188 0 146100 -2.975719 -2.975719 -0.0081500217 -0.0079928217 -0.0090216724 -0.007435571 -2.975719 0 146200 -2.975719 -2.975719 8.8334694e-05 0.00030973841 0.00014113703 -0.00018587135 -2.975719 0 146254 -2.975719 -2.975719 0.00014502749 0.00029416695 0.0007345734 -0.00059365786 -2.975719 0 Loop time of 3.94058 on 1 procs for 601 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 = -2.97548757508 -2.97571896006 -2.97571896006 Force two-norm initial, final = 0.0351176 1.36404e-06 Force max component initial, final = 0.0339672 1.01012e-06 Final line search alpha, max atom move = 1 1.01012e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8169 | 3.8169 | 3.8169 | 0.0 | 96.86 Neigh | 0.0068183 | 0.0068183 | 0.0068183 | 0.0 | 0.17 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.02 Other | | 0.08599 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146254 -2.9739189 -2.9739189 6.8882943 -1.0360838 0.096358998 21.604608 -2.9739189 0 146300 -2.9740868 -2.9740868 -0.14780044 1.0945881 0.011993034 -1.5499824 -2.9740868 0 146400 -2.974096 -2.974096 0.040960318 -0.055496744 0.043545862 0.13483184 -2.974096 0 146500 -2.9740964 -2.9740964 0.11051287 0.078915653 0.070114735 0.18250823 -2.9740964 0 146600 -2.9740965 -2.9740965 0.026220731 0.027159793 0.0011267246 0.050375674 -2.9740965 0 146700 -2.9740965 -2.9740965 -0.0097174041 -0.0090903941 -0.012296539 -0.0077652795 -2.9740965 0 146800 -2.9740965 -2.9740965 -0.0015694519 0.0011314735 -0.003913113 -0.0019267163 -2.9740965 0 146900 -2.9740965 -2.9740965 -0.0010749252 0.0022670774 -0.0053319739 -0.00015987902 -2.9740965 0 147000 -2.9740965 -2.9740965 -0.00023366416 -0.0010896954 0.00043265148 -4.3948594e-05 -2.9740965 0 147100 -2.9740965 -2.9740965 -1.6915284e-06 0.00015773109 -0.00024336397 8.0558287e-05 -2.9740965 0 147200 -2.9740965 -2.9740965 6.829756e-06 4.0349542e-06 2.3646311e-05 -7.1919968e-06 -2.9740965 0 147300 -2.9740965 -2.9740965 -2.0669469e-07 -1.110489e-07 -4.1015423e-07 -9.8880941e-08 -2.9740965 0 147311 -2.9740965 -2.9740965 -2.6973463e-11 -8.0812375e-10 1.9763204e-10 5.2957133e-10 -2.9740965 0 Loop time of 7.25161 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97391887368 -2.97409651757 -2.97409651757 Force two-norm initial, final = 0.0307136 1.56805e-10 Force max component initial, final = 0.0297104 2.85253e-11 Final line search alpha, max atom move = 0.5 1.42627e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0336 | 7.0336 | 7.0336 | 0.0 | 96.99 Neigh | 0.0059199 | 0.0059199 | 0.0059199 | 0.0 | 0.08 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 0.74 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.02 Other | | 0.1569 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147311 -2.972602 -2.972602 5.804544 -1.1112886 0.15809586 18.366825 -2.972602 0 147400 -2.9727299 -2.9727299 0.57546155 -0.11850852 0.93937851 0.90551465 -2.9727299 0 147500 -2.9727315 -2.9727315 0.033251386 0.22305052 -0.015099927 -0.10819644 -2.9727315 0 147600 -2.9727315 -2.9727315 -0.035875795 -0.059093154 -0.01285131 -0.035682921 -2.9727315 0 147700 -2.9727316 -2.9727316 -0.0088443151 -0.064369245 0.002115221 0.035721078 -2.9727316 0 147800 -2.9727316 -2.9727316 -0.008838253 -0.0053015526 -0.022423988 0.0012107821 -2.9727316 0 147900 -2.9727316 -2.9727316 0.0025679027 0.0035312518 0.0011768672 0.0029955889 -2.9727316 0 148000 -2.9727316 -2.9727316 -4.8571239e-05 9.9591365e-05 -0.00011698258 -0.0001283225 -2.9727316 0 148029 -2.9727316 -2.9727316 2.3982922e-06 5.8490025e-06 1.0947682e-05 -9.6018075e-06 -2.9727316 0 Loop time of 4.68453 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97260195515 -2.97273155714 -2.97273155714 Force two-norm initial, final = 0.0261209 1.19554e-07 Force max component initial, final = 0.0252702 2.17799e-08 Final line search alpha, max atom move = 0.5 1.08899e-08 Iterations, force evaluations = 718 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5401 | 4.5401 | 4.5401 | 0.0 | 96.92 Neigh | 0.0060029 | 0.0060029 | 0.0060029 | 0.0 | 0.13 Comm | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.76 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.02 Other | | 0.1017 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148029 -2.9715268 -2.9715268 4.695619 -1.1471749 0.14815911 15.085873 -2.9715268 0 148100 -2.9716137 -2.9716137 -0.024466751 -0.09607797 0.11593762 -0.093259903 -2.9716137 0 148200 -2.9716152 -2.9716152 -0.031651735 -0.0041968428 -0.029325127 -0.061433236 -2.9716152 0 148300 -2.9716152 -2.9716152 -0.0031872929 0.0072141509 -0.02165314 0.0048771104 -2.9716152 0 148389 -2.9716152 -2.9716152 -1.4126467e-06 0.00014693784 3.8400162e-05 -0.00018957594 -2.9716152 0 Loop time of 2.38705 on 1 procs for 360 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97152680778 -2.97161520494 -2.97161520494 Force two-norm initial, final = 0.0214734 4.08838e-07 Force max component initial, final = 0.020765 2.60943e-07 Final line search alpha, max atom move = 0.5 1.30471e-07 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3107 | 2.3107 | 2.3107 | 0.0 | 96.80 Neigh | 0.0056221 | 0.0056221 | 0.0056221 | 0.0 | 0.24 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.78 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Other | | 0.05178 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148389 -2.9706795 -2.9706795 3.6748853 -0.95322039 0.067077994 11.910798 -2.9706795 0 148400 -2.970724 -2.970724 -0.23892782 -0.16024843 -0.34993279 -0.20660225 -2.970724 0 148500 -2.9707353 -2.9707353 -0.061617266 -0.12847064 -0.1027045 0.046323333 -2.9707353 0 148600 -2.9707354 -2.9707354 -0.012444472 -0.014904833 -0.0035844479 -0.018844137 -2.9707354 0 148700 -2.9707354 -2.9707354 -0.00071979084 0.0039914461 -0.0014176494 -0.0047331692 -2.9707354 0 148800 -2.9707354 -2.9707354 0.0001445902 9.8198287e-05 0.0001730913 0.00016248101 -2.9707354 0 148900 -2.9707354 -2.9707354 -1.075162e-05 1.7780961e-07 -4.6082336e-06 -2.7824436e-05 -2.9707354 0 149000 -2.9707354 -2.9707354 5.0735716e-08 2.5046456e-07 -4.7254493e-07 3.7428752e-07 -2.9707354 0 149100 -2.9707354 -2.9707354 -4.3960776e-09 5.9820855e-09 -7.021276e-10 -1.8468191e-08 -2.9707354 0 149200 -2.9707354 -2.9707354 -2.0121328e-09 -3.0108055e-09 -2.3068613e-09 -7.1873175e-10 -2.9707354 0 149218 -2.9707354 -2.9707354 -1.0395991e-09 -1.1196355e-09 -1.7928642e-09 -2.0629759e-10 -2.9707354 0 Loop time of 5.57723 on 1 procs for 829 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 = -2.97067945717 -2.97073538825 -2.97073538825 Force two-norm initial, final = 0.016956 3.0068e-12 Force max component initial, final = 0.0164005 2.46932e-12 Final line search alpha, max atom move = 1 2.46932e-12 Iterations, force evaluations = 829 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4082 | 5.4082 | 5.4082 | 0.0 | 96.97 Neigh | 0.004636 | 0.004636 | 0.004636 | 0.0 | 0.08 Comm | 0.042081 | 0.042081 | 0.042081 | 0.0 | 0.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.02 Other | | 0.1212 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149218 -2.9700495 -2.9700495 2.6877751 -0.7898004 0.034067199 8.8190586 -2.9700495 0 149300 -2.9700791 -2.9700791 -0.05824983 -0.073368583 -0.43488662 0.33350571 -2.9700791 0 149400 -2.9700805 -2.9700805 0.022314178 -0.13635519 -0.092986069 0.2962838 -2.9700805 0 149500 -2.9700806 -2.9700806 0.023830563 0.033272428 0.0076615355 0.030557726 -2.9700806 0 149600 -2.9700806 -2.9700806 0.0096622185 0.0091489639 0.014486738 0.0053509536 -2.9700806 0 149700 -2.9700806 -2.9700806 0.0011573855 0.0013567168 0.00072454963 0.0013908901 -2.9700806 0 149800 -2.9700806 -2.9700806 0.00049238434 0.00044720492 0.00065940227 0.00037054581 -2.9700806 0 149900 -2.9700806 -2.9700806 6.9118214e-06 8.7853808e-06 3.3567899e-06 8.5932934e-06 -2.9700806 0 149974 -2.9700806 -2.9700806 -2.2688765e-06 -1.0889274e-06 -2.1878982e-06 -3.5298038e-06 -2.9700806 0 Loop time of 4.94618 on 1 procs for 756 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 = -2.97004948185 -2.97008063892 -2.97008063892 Force two-norm initial, final = 0.0125645 6.08773e-09 Force max component initial, final = 0.0121469 4.86177e-09 Final line search alpha, max atom move = 1 4.86177e-09 Iterations, force evaluations = 756 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7956 | 4.7956 | 4.7956 | 0.0 | 96.96 Neigh | 0.0035059 | 0.0035059 | 0.0035059 | 0.0 | 0.07 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1079 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149974 -2.9696279 -2.9696279 1.785298 -0.54540704 0.070156458 5.8311446 -2.9696279 0 150000 -2.9696409 -2.9696409 0.29338747 0.25996913 0.28483901 0.33535428 -2.9696409 0 150100 -2.9696419 -2.9696419 0.014288435 0.01472352 0.019520701 0.0086210855 -2.9696419 0 150200 -2.9696419 -2.9696419 0.0066910571 0.0087173531 0.0013083714 0.010047447 -2.9696419 0 150300 -2.9696419 -2.9696419 0.00016746882 0.00036337668 -0.00061198484 0.00075101462 -2.9696419 0 150400 -2.9696419 -2.9696419 -3.9349161e-05 -6.7411271e-05 -5.9176967e-05 8.5407556e-06 -2.9696419 0 150420 -2.9696419 -2.9696419 2.9212252e-05 6.2487342e-05 3.9036794e-05 -1.3887381e-05 -2.9696419 0 Loop time of 3.06804 on 1 procs for 446 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 = -2.96962790155 -2.96964191017 -2.96964191017 Force two-norm initial, final = 0.00831415 1.03564e-07 Force max component initial, final = 0.00803323 8.60988e-08 Final line search alpha, max atom move = 1 8.60988e-08 Iterations, force evaluations = 446 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9768 | 2.9768 | 2.9768 | 0.0 | 97.03 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.07 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.74 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.02 Other | | 0.06588 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150420 -2.9694103 -2.9694103 1.0120624 -0.16391908 0.10809283 3.0920134 -2.9694103 0 150500 -2.9694142 -2.9694142 0.0079468831 0.004132631 0.017909927 0.0017980918 -2.9694142 0 150600 -2.9694142 -2.9694142 0.00053824337 -0.0044840062 8.7648395e-05 0.0060110879 -2.9694142 0 150700 -2.9694142 -2.9694142 3.8934553e-06 8.1325607e-06 -1.9281243e-06 5.4759297e-06 -2.9694142 0 150775 -2.9694142 -2.9694142 9.7849668e-10 -5.9028732e-09 3.0271984e-08 -2.1433621e-08 -2.9694142 0 Loop time of 2.37742 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96941025228 -2.96941415752 -2.96941415752 Force two-norm initial, final = 0.00439374 1.03522e-09 Force max component initial, final = 0.00426032 2.29812e-10 Final line search alpha, max atom move = 0.5 1.14906e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3087 | 2.3087 | 2.3087 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.73 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Other | | 0.05084 | | | 2.14 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: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150775 -2.9693937 -2.9693937 0.088654288 -0.049624116 0.021223909 0.29436307 -2.9693937 0 150800 -2.9693937 -2.9693937 0.040885185 0.011832673 0.0785721 0.032250782 -2.9693937 0 150900 -2.9693937 -2.9693937 0.0042289728 0.0032448754 0.0072040128 0.0022380303 -2.9693937 0 151000 -2.9693937 -2.9693937 0.00010945153 0.00096278753 -0.0004591621 -0.00017527084 -2.9693937 0 151100 -2.9693937 -2.9693937 -2.7518122e-06 -1.0147817e-06 -1.8430555e-05 1.11899e-05 -2.9693937 0 151153 -2.9693937 -2.9693937 9.8630868e-07 1.6683084e-06 -6.0645391e-07 1.8970716e-06 -2.9693937 0 Loop time of 2.52785 on 1 procs for 378 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96939368354 -2.96939372042 -2.96939372042 Force two-norm initial, final = 0.000424454 4.70047e-09 Force max component initial, final = 0.00040562 2.61409e-09 Final line search alpha, max atom move = 0.5 1.30704e-09 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4535 | 2.4535 | 2.4535 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Other | | 0.05486 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151153 -2.9695748 -2.9695748 -0.78910541 0.17090681 -0.13884332 -2.3993797 -2.9695748 0 151200 -2.9695771 -2.9695771 0.1160157 0.1493499 0.0054422934 0.19325491 -2.9695771 0 151300 -2.9695772 -2.9695772 0.021933928 0.0038431148 0.11325587 -0.051297199 -2.9695772 0 151400 -2.9695773 -2.9695773 -0.0090460266 0.00084858101 -0.010824243 -0.017162418 -2.9695773 0 151500 -2.9695773 -2.9695773 -0.0013073927 -0.004971533 -0.00096898813 0.002018343 -2.9695773 0 151600 -2.9695773 -2.9695773 4.8154475e-05 0.0010890466 -0.00016327302 -0.00078131016 -2.9695773 0 151700 -2.9695773 -2.9695773 4.0903598e-05 -7.5902248e-05 0.0018610323 -0.0016624192 -2.9695773 0 151800 -2.9695773 -2.9695773 0.00060486525 0.0012940638 0.0013867523 -0.00086622038 -2.9695773 0 151860 -2.9695773 -2.9695773 -5.8980769e-07 1.4225475e-06 -5.1992622e-06 2.0072916e-06 -2.9695773 0 Loop time of 4.72311 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96957481292 -2.96957726711 -2.96957726711 Force two-norm initial, final = 0.00341745 2.56007e-07 Force max component initial, final = 0.00330627 5.92883e-08 Final line search alpha, max atom move = 0.5 2.96442e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5834 | 4.5834 | 4.5834 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035825 | 0.035825 | 0.035825 | 0.0 | 0.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.1029 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151860 -2.9699577 -2.9699577 -1.5451981 0.43880952 -0.065133748 -5.0092701 -2.9699577 0 151900 -2.9699681 -2.9699681 0.078382714 0.0075510525 0.25707481 -0.029477717 -2.9699681 0 152000 -2.9699686 -2.9699686 0.0042317926 0.0010196945 0.0024859394 0.009189744 -2.9699686 0 152100 -2.9699686 -2.9699686 0.0009096015 0.0035987614 -0.0032620426 0.0023920857 -2.9699686 0 152200 -2.9699686 -2.9699686 4.5135234e-05 0.00038186239 -0.00019010964 -5.6347044e-05 -2.9699686 0 152213 -2.9699686 -2.9699686 5.9061406e-06 1.6191121e-05 -6.0054507e-06 7.5327517e-06 -2.9699686 0 Loop time of 2.41796 on 1 procs for 353 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96995766538 -2.96996858222 -2.96996858222 Force two-norm initial, final = 0.00713339 8.84233e-08 Force max component initial, final = 0.00690216 2.23062e-08 Final line search alpha, max atom move = 0.5 1.11531e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3473 | 2.3473 | 2.3473 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.02 Other | | 0.05224 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152213 -2.9705481 -2.9705481 -2.2765519 0.68737787 -0.036223105 -7.4808106 -2.9705481 0 152300 -2.9705727 -2.9705727 0.61000416 0.6282064 0.65304841 0.54875766 -2.9705727 0 152400 -2.9705734 -2.9705734 0.017582915 0.047119369 -0.071407334 0.077036711 -2.9705734 0 152500 -2.9705734 -2.9705734 -0.017398548 -0.018572995 -0.02538622 -0.0082364287 -2.9705734 0 152600 -2.9705734 -2.9705734 -0.0012565102 0.0097921118 -0.0087192049 -0.0048424375 -2.9705734 0 152700 -2.9705734 -2.9705734 -0.00042938311 -0.0010797039 -3.9466115e-05 -0.00016897929 -2.9705734 0 152779 -2.9705734 -2.9705734 -3.680795e-05 2.8748763e-05 -0.00021341577 7.4243161e-05 -2.9705734 0 Loop time of 3.7973 on 1 procs for 566 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 = -2.97054814664 -2.97057340639 -2.97057340639 Force two-norm initial, final = 0.0106641 3.74634e-07 Force max component initial, final = 0.0103063 2.93969e-07 Final line search alpha, max atom move = 1 2.93969e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6848 | 3.6848 | 3.6848 | 0.0 | 97.04 Neigh | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.07 Comm | 0.028271 | 0.028271 | 0.028271 | 0.0 | 0.74 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Other | | 0.08105 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152779 -2.9713549 -2.9713549 -3.1524343 0.78178441 -0.11761802 -10.121469 -2.9713549 0 152800 -2.9713965 -2.9713965 0.14054566 0.19009306 -0.12435034 0.35589424 -2.9713965 0 152900 -2.9714012 -2.9714012 0.0063305096 0.15529508 -0.074871726 -0.061431828 -2.9714012 0 153000 -2.9714014 -2.9714014 -0.0040908085 -0.0027782816 0.010402068 -0.019896212 -2.9714014 0 153100 -2.9714014 -2.9714014 0.00021169795 -0.0094552858 0.0017507005 0.0083396792 -2.9714014 0 153200 -2.9714014 -2.9714014 -0.00014098065 0.00037415268 -0.0013313948 0.00053430015 -2.9714014 0 153300 -2.9714014 -2.9714014 -0.0002292001 -9.324369e-05 -0.00026236091 -0.00033199571 -2.9714014 0 153333 -2.9714014 -2.9714014 -0.00019676584 -0.00031861933 -3.1647772e-05 -0.00024003042 -2.9714014 0 Loop time of 3.7373 on 1 procs for 554 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9713549244 -2.97140144838 -2.97140144838 Force two-norm initial, final = 0.0144034 6.32268e-07 Force max component initial, final = 0.0139415 4.38741e-07 Final line search alpha, max atom move = 0.5 2.1937e-07 Iterations, force evaluations = 554 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6256 | 3.6256 | 3.6256 | 0.0 | 97.01 Neigh | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.05 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.02 Other | | 0.08093 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153333 -2.9723893 -2.9723893 -3.9595745 0.87990315 -0.13653963 -12.622087 -2.9723893 0 153400 -2.9724622 -2.9724622 0.16891473 -0.42976331 1.0772635 -0.14075601 -2.9724622 0 153500 -2.9724631 -2.9724631 0.034602578 0.090601494 -0.059296115 0.072502353 -2.9724631 0 153600 -2.9724631 -2.9724631 0.0045811649 0.0015944367 0.0083394593 0.0038095988 -2.9724631 0 153693 -2.9724631 -2.9724631 7.8508242e-07 2.8281789e-05 1.0441171e-05 -3.6367713e-05 -2.9724631 0 Loop time of 2.41351 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97238932279 -2.97246308469 -2.97246308469 Force two-norm initial, final = 0.0179545 3.01979e-07 Force max component initial, final = 0.0173811 6.82561e-08 Final line search alpha, max atom move = 0.5 3.4128e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3401 | 2.3401 | 2.3401 | 0.0 | 96.96 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.09 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.76 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.02 Other | | 0.0525 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153693 -2.9736626 -2.9736626 -4.7861777 0.88023535 -0.16924759 -15.069521 -2.9736626 0 153700 -2.973735 -2.973735 1.8781295 3.7060814 0.37518794 1.5531193 -2.973735 0 153800 -2.9737698 -2.9737698 0.29844101 0.045918805 0.12869066 0.72071356 -2.9737698 0 153900 -2.9737701 -2.9737701 0.0063531091 -0.0023230935 0.030512306 -0.0091298848 -2.9737701 0 154000 -2.9737701 -2.9737701 -0.0028400435 0.0017868785 -0.0035758521 -0.0067311569 -2.9737701 0 154069 -2.9737701 -2.9737701 1.1464217e-05 2.1985521e-05 8.0670357e-06 4.3400937e-06 -2.9737701 0 Loop time of 2.47839 on 1 procs for 376 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97366263549 -2.97377014924 -2.97377014924 Force two-norm initial, final = 0.0214247 3.29345e-07 Force max component initial, final = 0.0207442 6.651e-08 Final line search alpha, max atom move = 0.5 3.3255e-08 Iterations, force evaluations = 376 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4032 | 2.4032 | 2.4032 | 0.0 | 96.97 Neigh | 0.002362 | 0.002362 | 0.002362 | 0.0 | 0.10 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Other | | 0.05364 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 154069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154069 -2.9751863 -2.9751863 -5.5163289 0.89948484 -0.061635827 -17.386836 -2.9751863 0 154100 -2.975321 -2.975321 0.22630154 -0.037857649 -0.31321397 1.0299762 -2.975321 0 154200 -2.9753322 -2.9753322 0.00077892851 0.12603988 0.4208482 -0.5445513 -2.9753322 0 154300 -2.9753329 -2.9753329 -0.09421949 -0.20704963 -0.047193884 -0.028414953 -2.9753329 0 154400 -2.975333 -2.975333 0.026417599 0.10623502 -0.045264199 0.018281974 -2.975333 0 154500 -2.975333 -2.975333 -0.0071730647 -0.0057761673 0.011648641 -0.027391667 -2.975333 0 154600 -2.975333 -2.975333 -0.00016568482 -0.00010758191 -0.00015291976 -0.00023655278 -2.975333 0 154650 -2.975333 -2.975333 5.0386107e-06 1.5489841e-05 2.2575537e-05 -2.2949545e-05 -2.975333 0 Loop time of 3.7873 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97518631063 -2.97533299486 -2.97533299486 Force two-norm initial, final = 0.024716 7.95425e-08 Force max component initial, final = 0.0239242 3.15788e-08 Final line search alpha, max atom move = 0.5 1.57894e-08 Iterations, force evaluations = 581 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6717 | 3.6717 | 3.6717 | 0.0 | 96.95 Neigh | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 0.10 Comm | 0.028776 | 0.028776 | 0.028776 | 0.0 | 0.76 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.02 Other | | 0.08246 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154650 -2.9769649 -2.9769649 -6.3798396 0.6234988 -0.15421887 -19.608799 -2.9769649 0 154700 -2.9771474 -2.9771474 0.19265348 -0.29071928 1.6361489 -0.76746923 -2.9771474 0 154800 -2.9771552 -2.9771552 -0.086104696 -0.076395456 -0.14707584 -0.034842787 -2.9771552 0 154900 -2.9771555 -2.9771555 0.092144072 0.052061544 0.1205229 0.10384777 -2.9771555 0 155000 -2.9771556 -2.9771556 -0.02546593 -0.032693817 0.017177496 -0.06088147 -2.9771556 0 155100 -2.9771556 -2.9771556 0.0044625991 0.0030530469 0.0012382247 0.0090965257 -2.9771556 0 155200 -2.9771556 -2.9771556 -0.0013896442 0.00079593691 0.0004852989 -0.0054501685 -2.9771556 0 155300 -2.9771556 -2.9771556 -1.3918796e-05 -0.00028897807 -0.00018376815 0.00043098984 -2.9771556 0 155371 -2.9771556 -2.9771556 -2.9675388e-06 -2.0396144e-05 -3.0965612e-05 4.2459139e-05 -2.9771556 0 Loop time of 4.94538 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97696491837 -2.97715557422 -2.97715557422 Force two-norm initial, final = 0.0278574 9.54856e-08 Force max component initial, final = 0.0269689 5.83969e-08 Final line search alpha, max atom move = 0.5 2.91985e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7967 | 4.7967 | 4.7967 | 0.0 | 96.99 Neigh | 0.0044 | 0.0044 | 0.0044 | 0.0 | 0.09 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 0.76 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.02 Other | | 0.106 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155371 -2.9789909 -2.9789909 -7.1149633 0.19080142 0.08239016 -21.618081 -2.9789909 0 155400 -2.9791999 -2.9791999 -0.060117391 -0.89277648 -0.90245662 1.6148809 -2.9791999 0 155500 -2.9792229 -2.9792229 -0.29700139 0.10818028 -0.91222854 -0.086955913 -2.9792229 0 155600 -2.9792256 -2.9792256 -0.012853171 0.18635109 -0.19328223 -0.031628375 -2.9792256 0 155700 -2.9792258 -2.9792258 -0.0079770265 0.061646641 -0.086263016 0.0006852951 -2.9792258 0 155800 -2.9792258 -2.9792258 -0.020903466 -0.028552199 -0.031350644 -0.0028075556 -2.9792258 0 155900 -2.9792258 -2.9792258 0.0087586272 -0.0025883907 0.0078741719 0.020990101 -2.9792258 0 156000 -2.9792258 -2.9792258 0.00019760913 0.00013808905 0.00048251822 -2.7779898e-05 -2.9792258 0 156077 -2.9792258 -2.9792258 7.9997264e-09 6.4149456e-07 -1.0665434e-06 4.4904801e-07 -2.9792258 0 Loop time of 4.72061 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97899092052 -2.97922582927 -2.97922582927 Force two-norm initial, final = 0.030694 3.74962e-08 Force max component initial, final = 0.0297164 8.40331e-09 Final line search alpha, max atom move = 0.5 4.20165e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5778 | 4.5778 | 4.5778 | 0.0 | 96.98 Neigh | 0.0034299 | 0.0034299 | 0.0034299 | 0.0 | 0.07 Comm | 0.035747 | 0.035747 | 0.035747 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.1028 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156077 -2.9812303 -2.9812303 -7.5498277 -0.27520291 0.3210041 -22.695284 -2.9812303 0 156100 -2.981461 -2.981461 0.80746401 0.3790594 1.5134438 0.52988889 -2.981461 0 156200 -2.9814985 -2.9814985 -0.1487465 -0.096847452 0.24555074 -0.5949428 -2.9814985 0 156300 -2.9814987 -2.9814987 -0.022524444 -0.039544188 -0.02682153 -0.0012076135 -2.9814987 0 156400 -2.9814988 -2.9814988 0.00058234703 -0.0093439089 -0.0041385624 0.015229512 -2.9814988 0 156500 -2.9814988 -2.9814988 -1.7016935e-06 -0.0010054921 0.00078582141 0.00021456558 -2.9814988 0 156600 -2.9814988 -2.9814988 -4.3595774e-05 -0.00023597277 0.00016123163 -5.6046184e-05 -2.9814988 0 156700 -2.9814988 -2.9814988 7.5120362e-05 -0.00010411293 0.00022966631 9.9807714e-05 -2.9814988 0 156784 -2.9814988 -2.9814988 6.5804978e-07 6.1767388e-07 3.9635784e-07 9.6011762e-07 -2.9814988 0 Loop time of 4.81282 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98123032654 -2.9814987764 -2.9814987764 Force two-norm initial, final = 0.0322583 3.96839e-08 Force max component initial, final = 0.031179 1.08075e-08 Final line search alpha, max atom move = 0.5 5.40376e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6629 | 4.6629 | 4.6629 | 0.0 | 96.89 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 0.15 Comm | 0.03641 | 0.03641 | 0.03641 | 0.0 | 0.76 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.01 Other | | 0.1053 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156784 -2.9835944 -2.9835944 -7.8452699 -1.0622754 0.60598881 -23.079523 -2.9835944 0 156800 -2.9838376 -2.9838376 1.3211928 1.4515022 1.291099 1.2209771 -2.9838376 0 156900 -2.9838739 -2.9838739 0.074496698 0.68882418 -0.50443994 0.039105855 -2.9838739 0 157000 -2.9838771 -2.9838771 -0.15245318 -0.102271 -0.057004839 -0.29808371 -2.9838771 0 157100 -2.9838772 -2.9838772 0.0074361711 -0.043368496 0.035895436 0.029781572 -2.9838772 0 157200 -2.9838773 -2.9838773 -0.0113006 0.0004459706 -0.027341624 -0.0070061459 -2.9838773 0 157300 -2.9838773 -2.9838773 -1.6880915e-05 -1.8993243e-05 -1.8503263e-05 -1.3146239e-05 -2.9838773 0 157400 -2.9838773 -2.9838773 -4.5002157e-05 -6.8595212e-05 -7.5970531e-05 9.5592711e-06 -2.9838773 0 157488 -2.9838773 -2.9838773 1.0586103e-08 -4.6244651e-09 -6.6824797e-09 4.3065253e-08 -2.9838773 0 Loop time of 4.75212 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98359437017 -2.98387729517 -2.98387729517 Force two-norm initial, final = 0.0328521 9.64714e-11 Force max component initial, final = 0.0316877 5.91325e-11 Final line search alpha, max atom move = 0.5 2.95662e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.606 | 4.606 | 4.606 | 0.0 | 96.92 Neigh | 0.0055084 | 0.0055084 | 0.0055084 | 0.0 | 0.12 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.02 Other | | 0.1038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157488 -2.9859308 -2.9859308 -7.5745729 -2.0849866 1.2120909 -21.850823 -2.9859308 0 157500 -2.9861281 -2.9861281 0.45229719 -0.065930416 2.2800037 -0.85718169 -2.9861281 0 157600 -2.9861806 -2.9861806 -0.090313234 0.26610377 0.43600343 -0.97304691 -2.9861806 0 157700 -2.9861877 -2.9861877 0.1616928 0.41587084 0.092084556 -0.022876992 -2.9861877 0 157800 -2.9861881 -2.9861881 0.010343262 0.064335116 0.034721603 -0.068026932 -2.9861881 0 157900 -2.9861882 -2.9861882 0.085903107 0.022036366 0.074928324 0.16074463 -2.9861882 0 158000 -2.9861882 -2.9861882 0.0028199036 0.0027280967 0.0012616947 0.0044699193 -2.9861882 0 158100 -2.9861882 -2.9861882 0.0001176905 1.7437838e-05 -1.3687314e-05 0.00034932099 -2.9861882 0 158156 -2.9861882 -2.9861882 -2.5663549e-05 -2.3620562e-05 -2.6809982e-05 -2.6560103e-05 -2.9861882 0 Loop time of 4.4909 on 1 procs for 668 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 = -2.98593081513 -2.98618822575 -2.98618822575 Force two-norm initial, final = 0.031261 6.7073e-08 Force max component initial, final = 0.0299826 3.67669e-08 Final line search alpha, max atom move = 1 3.67669e-08 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3533 | 4.3533 | 4.3533 | 0.0 | 96.94 Neigh | 0.005141 | 0.005141 | 0.005141 | 0.0 | 0.11 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 0.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.02 Other | | 0.09702 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158156 -2.9879891 -2.9879891 -6.6329638 -3.1965256 1.9594591 -18.661825 -2.9879891 0 158200 -2.9881576 -2.9881576 0.15241537 0.26908968 1.2766625 -1.0885061 -2.9881576 0 158300 -2.9881735 -2.9881735 -1.0017502 -0.8466462 -1.1774902 -0.98111419 -2.9881735 0 158400 -2.9881767 -2.9881767 0.15787038 -0.034047558 0.25869389 0.2489648 -2.9881767 0 158500 -2.9881769 -2.9881769 -0.076560141 -0.0087932941 -0.058331031 -0.1625561 -2.9881769 0 158600 -2.988177 -2.988177 -0.011023311 0.0175972 -0.009503725 -0.041163409 -2.988177 0 158700 -2.988177 -2.988177 0.020543917 0.017866065 0.030672846 0.013092841 -2.988177 0 158800 -2.988177 -2.988177 0.0063514594 0.0054034014 -0.0090188386 0.022669815 -2.988177 0 158900 -2.988177 -2.988177 -0.0026747779 -0.0032654898 -0.0014721441 -0.0032866999 -2.988177 0 159000 -2.988177 -2.988177 -0.00070145481 -0.0029758974 0.0017683062 -0.00089677325 -2.988177 0 159100 -2.988177 -2.988177 1.3915883e-06 -7.9156918e-07 4.1848501e-05 -3.6882167e-05 -2.988177 0 159200 -2.988177 -2.988177 5.2716325e-06 4.7349605e-06 7.7149255e-06 3.3650116e-06 -2.988177 0 159264 -2.988177 -2.988177 2.0480069e-06 7.072853e-06 6.3463778e-07 -1.5634701e-06 -2.988177 0 Loop time of 7.46341 on 1 procs for 1108 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 = -2.98798912794 -2.98817701749 -2.98817701749 Force two-norm initial, final = 0.027052 1.01023e-08 Force max component initial, final = 0.0255928 9.69492e-09 Final line search alpha, max atom move = 1 9.69492e-09 Iterations, force evaluations = 1108 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2421 | 7.2421 | 7.2421 | 0.0 | 97.03 Neigh | 0.0046558 | 0.0046558 | 0.0046558 | 0.0 | 0.06 Comm | 0.055401 | 0.055401 | 0.055401 | 0.0 | 0.74 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.02 Other | | 0.1598 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159264 -2.9894721 -2.9894721 -4.7237287 -4.2387132 3.0661851 -12.998658 -2.9894721 0 159300 -2.9895514 -2.9895514 -0.73265164 0.32855768 -1.3805553 -1.1459573 -2.9895514 0 159400 -2.9895608 -2.9895608 -0.2233338 -0.58792433 0.24607459 -0.32815165 -2.9895608 0 159500 -2.9895625 -2.9895625 0.050973303 -0.074708849 -0.0089856492 0.23661441 -2.9895625 0 159600 -2.9895626 -2.9895626 -0.01318676 0.047194587 -0.049399757 -0.037355111 -2.9895626 0 159700 -2.9895627 -2.9895627 0.012478786 0.036204355 -0.0014929335 0.0027249353 -2.9895627 0 159800 -2.9895627 -2.9895627 0.00094595779 0.0010640621 0.00068432562 0.0010894856 -2.9895627 0 159900 -2.9895627 -2.9895627 0.00048485148 0.00037516697 0.0006534705 0.00042591696 -2.9895627 0 160000 -2.9895627 -2.9895627 -1.0946349e-06 -1.6355235e-05 -9.353487e-06 2.2424817e-05 -2.9895627 0 160029 -2.9895627 -2.9895627 7.575217e-07 1.3484077e-06 -1.4232103e-05 1.515626e-05 -2.9895627 0 Loop time of 5.08179 on 1 procs for 765 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 = -2.98947213551 -2.98956267509 -2.98956267509 Force two-norm initial, final = 0.0198554 5.16436e-08 Force max component initial, final = 0.0178182 2.07775e-08 Final line search alpha, max atom move = 1 2.07775e-08 Iterations, force evaluations = 765 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9265 | 4.9265 | 4.9265 | 0.0 | 96.94 Neigh | 0.006016 | 0.006016 | 0.006016 | 0.0 | 0.12 Comm | 0.038464 | 0.038464 | 0.038464 | 0.0 | 0.76 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.01 Other | | 0.1099 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160029 -2.9901404 -2.9901404 -2.1169122 -5.031244 4.3210933 -5.6405859 -2.9901404 0 160100 -2.990158 -2.990158 0.11816469 0.099153814 0.13514044 0.12019983 -2.990158 0 160200 -2.9901582 -2.9901582 -1.7361046e-05 -0.002070018 -0.0018632028 0.0038811377 -2.9901582 0 160300 -2.9901582 -2.9901582 -0.00014463141 0.00036049745 -7.4145366e-05 -0.00072024632 -2.9901582 0 160400 -2.9901582 -2.9901582 -0.00010911883 0.0003167633 -0.00015104126 -0.00049307855 -2.9901582 0 160404 -2.9901582 -2.9901582 1.7581567e-05 -3.5911154e-05 8.4306991e-05 4.3488646e-06 -2.9901582 0 Loop time of 2.50545 on 1 procs for 375 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99014039916 -2.99015817978 -2.99015817978 Force two-norm initial, final = 0.0121334 1.44765e-07 Force max component initial, final = 0.00772962 1.15491e-07 Final line search alpha, max atom move = 0.5 5.77457e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4261 | 2.4261 | 2.4261 | 0.0 | 96.83 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.15 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 0.79 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Other | | 0.05535 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160404 -2.9899808 -2.9899808 0.50462661 -5.2731276 5.1317194 1.655288 -2.9899808 0 160500 -2.989984 -2.989984 -0.040539598 0.0076585727 -0.11177024 -0.017507127 -2.989984 0 160600 -2.989984 -2.989984 0.0030931884 -0.0053698943 0.011071983 0.0035774762 -2.989984 0 160700 -2.989984 -2.989984 -0.0006370066 0.00078592276 -0.002233482 -0.00046346059 -2.989984 0 160800 -2.989984 -2.989984 0.00060331885 0.0011649837 0.00017161299 0.00047335982 -2.989984 0 160900 -2.989984 -2.989984 9.4431952e-05 0.00010059936 8.5322745e-05 9.7373746e-05 -2.989984 0 161000 -2.989984 -2.989984 1.4766903e-06 1.9620632e-06 1.1646884e-06 1.3033193e-06 -2.989984 0 161100 -2.989984 -2.989984 2.7792942e-07 1.4302514e-07 4.382036e-07 2.5255953e-07 -2.989984 0 161108 -2.989984 -2.989984 -1.6082099e-09 3.5733188e-08 -3.0891013e-08 -9.6668046e-09 -2.989984 0 Loop time of 4.74369 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98998076938 -2.98998401465 -2.98998401465 Force two-norm initial, final = 0.0103588 7.81775e-11 Force max component initial, final = 0.00722513 4.8974e-11 Final line search alpha, max atom move = 0.5 2.4487e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6068 | 4.6068 | 4.6068 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034375 | 0.034375 | 0.034375 | 0.0 | 0.72 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.1016 | | | 2.14 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161108 -2.9890526 -2.9890526 3.4502702 0.72186682 0.29800669 9.330937 -2.9890526 0 161200 -2.9890919 -2.9890919 0.031412893 0.08850311 -0.16312643 0.168862 -2.9890919 0 161300 -2.9890926 -2.9890926 -0.011020534 -0.065889921 0.015162025 0.017666294 -2.9890926 0 161400 -2.9890926 -2.9890926 -0.016450906 -0.019298236 0.022634525 -0.052689007 -2.9890926 0 161500 -2.9890927 -2.9890927 -0.012163426 -0.0027980382 -0.01339594 -0.0202963 -2.9890927 0 161600 -2.9890927 -2.9890927 -0.0037307457 -0.0052099049 0.0097766804 -0.015759013 -2.9890927 0 161700 -2.9890927 -2.9890927 4.0887653e-05 0.00027162988 3.5622391e-05 -0.00018458931 -2.9890927 0 161800 -2.9890927 -2.9890927 4.5266071e-05 6.6018683e-05 0.00011969262 -4.9913093e-05 -2.9890927 0 161900 -2.9890927 -2.9890927 3.2251141e-05 6.8232734e-05 -1.1936719e-05 4.0457408e-05 -2.9890927 0 162000 -2.9890927 -2.9890927 9.1663607e-06 5.9713603e-06 1.804063e-05 3.4870923e-06 -2.9890927 0 162048 -2.9890927 -2.9890927 -5.1753392e-06 -7.9889047e-08 -1.3238516e-05 -2.207613e-06 -2.9890927 0 Loop time of 6.28042 on 1 procs for 940 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 = -2.98905261102 -2.98909265285 -2.98909265285 Force two-norm initial, final = 0.0133237 1.842e-08 Force max component initial, final = 0.0127854 1.81439e-08 Final line search alpha, max atom move = 1 1.81439e-08 Iterations, force evaluations = 940 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0928 | 6.0928 | 6.0928 | 0.0 | 97.01 Neigh | 0.0042138 | 0.0042138 | 0.0042138 | 0.0 | 0.07 Comm | 0.047059 | 0.047059 | 0.047059 | 0.0 | 0.75 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.02 Other | | 0.1351 | | | 2.15 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162048 -2.9881439 -2.9881439 3.4078063 -4.3822144 4.969036 9.6365973 -2.9881439 0 162100 -2.9881858 -2.9881858 0.25976008 0.28320473 0.30654708 0.18952842 -2.9881858 0 162200 -2.9881877 -2.9881877 -0.10746267 -0.087386516 -0.10726004 -0.12774145 -2.9881877 0 162300 -2.9881877 -2.9881877 0.010724651 0.00061656418 0.0026793269 0.028878063 -2.9881877 0 162400 -2.9881878 -2.9881878 -0.023327495 -0.019671338 -0.019449761 -0.030861385 -2.9881878 0 162486 -2.9881878 -2.9881878 -0.00020101985 -0.00038384062 -0.0001260686 -9.3150336e-05 -2.9881878 0 Loop time of 2.93118 on 1 procs for 438 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 = -2.98814392971 -2.98818775236 -2.98818775236 Force two-norm initial, final = 0.0164541 6.7429e-07 Force max component initial, final = 0.0132068 5.26267e-07 Final line search alpha, max atom move = 1 5.26267e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8411 | 2.8411 | 2.8411 | 0.0 | 96.93 Neigh | 0.0035622 | 0.0035622 | 0.0035622 | 0.0 | 0.12 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.76 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.02 Other | | 0.06364 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162486 -2.9869733 -2.9869733 4.389383 -3.8928241 4.7389066 12.322067 -2.9869733 0 162500 -2.987032 -2.987032 0.97778183 -3.361948 -0.16279033 6.4580839 -2.987032 0 162600 -2.9870417 -2.9870417 0.048425083 0.017865819 0.038097443 0.089311987 -2.9870417 0 162700 -2.9870425 -2.9870425 0.061093809 0.061508798 0.073740036 0.048032593 -2.9870425 0 162800 -2.9870428 -2.9870428 0.019835315 0.025172602 0.08376394 -0.049430597 -2.9870428 0 162900 -2.987043 -2.987043 0.041210359 -0.00075023384 0.033379419 0.091001891 -2.987043 0 163000 -2.987043 -2.987043 -0.0046384673 -0.0064191813 -0.0063711538 -0.001125067 -2.987043 0 163100 -2.987043 -2.987043 -3.5655398e-05 9.6935459e-06 7.0628862e-05 -0.0001872886 -2.987043 0 163192 -2.987043 -2.987043 -1.7718465e-09 1.7188078e-07 -9.0640477e-08 -8.6555841e-08 -2.987043 0 Loop time of 4.74228 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98697330811 -2.98704299571 -2.98704299571 Force two-norm initial, final = 0.0194577 4.17537e-09 Force max component initial, final = 0.0168906 7.03362e-10 Final line search alpha, max atom move = 0.5 3.51681e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5967 | 4.5967 | 4.5967 | 0.0 | 96.93 Neigh | 0.0056529 | 0.0056529 | 0.0056529 | 0.0 | 0.12 Comm | 0.036039 | 0.036039 | 0.036039 | 0.0 | 0.76 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163192 -2.9857937 -2.9857937 4.5133728 -3.3390772 4.1725822 12.706613 -2.9857937 0 163200 -2.9858449 -2.9858449 0.54122178 0.65849187 -0.18734573 1.1525192 -2.9858449 0 163300 -2.9858663 -2.9858663 0.12346486 0.33639484 0.10806686 -0.074067142 -2.9858663 0 163400 -2.9858664 -2.9858664 0.02074794 0.029952539 0.0096556065 0.022635674 -2.9858664 0 163500 -2.9858664 -2.9858664 0.0038627486 0.00093342531 0.0058428407 0.0048119797 -2.9858664 0 163600 -2.9858664 -2.9858664 0.00019980892 -0.00057021397 0.00091255559 0.00025708514 -2.9858664 0 163700 -2.9858664 -2.9858664 -5.5054451e-05 -0.0001517622 5.2014309e-05 -6.5415466e-05 -2.9858664 0 163800 -2.9858664 -2.9858664 1.9999245e-05 6.635064e-06 4.4216972e-05 9.1457e-06 -2.9858664 0 163898 -2.9858664 -2.9858664 -1.0936824e-09 4.2805884e-06 -4.2619933e-06 -2.1876094e-08 -2.9858664 0 Loop time of 4.78703 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98579373764 -2.98586642883 -2.98586642883 Force two-norm initial, final = 0.0195268 1.02456e-08 Force max component initial, final = 0.0174223 5.87157e-09 Final line search alpha, max atom move = 0.5 2.93579e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6406 | 4.6406 | 4.6406 | 0.0 | 96.94 Neigh | 0.0036807 | 0.0036807 | 0.0036807 | 0.0 | 0.08 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 0.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.1044 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163898 -2.9847327 -2.9847327 4.2262354 -2.668352 3.5446753 11.802383 -2.9847327 0 163900 -2.9847369 -2.9847369 0.17917053 1.7087361 0.73052443 -1.901749 -2.9847369 0 164000 -2.9847936 -2.9847936 0.08829468 0.10727914 -0.0067658136 0.16437072 -2.9847936 0 164100 -2.9847938 -2.9847938 -0.0050239752 0.015730623 0.012325932 -0.04312848 -2.9847938 0 164200 -2.9847938 -2.9847938 -0.016716408 -0.049519975 -0.0088149713 0.0081857215 -2.9847938 0 164300 -2.9847939 -2.9847939 -0.00075378024 0.00014079656 -0.0012209468 -0.0011811904 -2.9847939 0 164400 -2.9847939 -2.9847939 -0.00015402368 -0.00012669437 -0.00017079542 -0.00016458125 -2.9847939 0 164500 -2.9847939 -2.9847939 -9.2114417e-06 -8.7447582e-06 -1.1393282e-05 -7.4962851e-06 -2.9847939 0 164600 -2.9847939 -2.9847939 4.8458977e-08 5.1889096e-08 8.317789e-08 1.0309945e-08 -2.9847939 0 164653 -2.9847939 -2.9847939 -3.9679364e-09 -2.8755377e-09 -5.3472461e-09 -3.6810253e-09 -2.9847939 0 Loop time of 5.06961 on 1 procs for 755 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98473271729 -2.98479385168 -2.98479385168 Force two-norm initial, final = 0.0178614 1.09182e-11 Force max component initial, final = 0.0161868 7.33516e-12 Final line search alpha, max atom move = 0.5 3.66758e-12 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9158 | 4.9158 | 4.9158 | 0.0 | 96.97 Neigh | 0.0038407 | 0.0038407 | 0.0038407 | 0.0 | 0.08 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 0.77 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.11 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164653 -2.9838649 -2.9838649 3.5268145 -1.9649445 2.7726304 9.7727576 -2.9838649 0 164700 -2.9839062 -2.9839062 0.049528172 0.020760031 -0.15289637 0.28072086 -2.9839062 0 164800 -2.983907 -2.983907 -0.0058338487 0.0055038195 0.031608158 -0.054613524 -2.983907 0 164900 -2.983907 -2.983907 0.0018296568 0.0011504923 -0.0090232846 0.013361763 -2.983907 0 165000 -2.983907 -2.983907 -0.00076868894 -0.00047669208 0.0050092716 -0.0068386463 -2.983907 0 165100 -2.983907 -2.983907 -0.0027600511 -0.0023110681 0.0025997101 -0.0085687953 -2.983907 0 165200 -2.983907 -2.983907 -7.4811905e-07 7.2293461e-08 1.0230447e-06 -3.3396953e-06 -2.983907 0 165300 -2.983907 -2.983907 -4.1931442e-08 -2.8143756e-09 -5.1074891e-08 -7.190506e-08 -2.983907 0 165400 -2.983907 -2.983907 -1.176362e-08 -3.0237361e-08 -1.8905074e-08 1.3851576e-08 -2.983907 0 165500 -2.983907 -2.983907 2.4281803e-09 1.4157633e-08 3.6726242e-09 -1.0545716e-08 -2.983907 0 165575 -2.983907 -2.983907 -1.3085294e-10 -3.0947561e-10 -1.7944017e-10 9.6356968e-11 -2.983907 0 Loop time of 6.10892 on 1 procs for 922 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 = -2.98386492091 -2.9839070087 -2.9839070087 Force two-norm initial, final = 0.0146646 6.35228e-13 Force max component initial, final = 0.0134067 4.24671e-13 Final line search alpha, max atom move = 1 4.24671e-13 Iterations, force evaluations = 922 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9242 | 5.9242 | 5.9242 | 0.0 | 96.98 Neigh | 0.0045936 | 0.0045936 | 0.0045936 | 0.0 | 0.08 Comm | 0.046407 | 0.046407 | 0.046407 | 0.0 | 0.76 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.02 Other | | 0.1326 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165575 -2.9832235 -2.9832235 2.5624905 -1.468969 1.9303177 7.2261228 -2.9832235 0 165600 -2.983245 -2.983245 0.66393048 0.61807534 1.2452091 0.128507 -2.983245 0 165700 -2.9832467 -2.9832467 -0.11678328 -0.07751225 -0.178627 -0.094210578 -2.9832467 0 165800 -2.9832468 -2.9832468 0.038071075 0.029896646 0.039601037 0.044715542 -2.9832468 0 165900 -2.9832468 -2.9832468 -0.01296158 -0.019157675 -0.0065319667 -0.013195098 -2.9832468 0 166000 -2.9832468 -2.9832468 0.00068494061 0.0040471762 -0.0079515268 0.0059591725 -2.9832468 0 166100 -2.9832468 -2.9832468 -0.0043514587 -0.00324022 -0.0031184755 -0.0066956806 -2.9832468 0 166200 -2.9832468 -2.9832468 -0.00020664581 -0.0013740708 0.0011017724 -0.000347639 -2.9832468 0 166300 -2.9832468 -2.9832468 -0.00029328358 -0.00041318913 1.932066e-06 -0.00046859368 -2.9832468 0 166400 -2.9832468 -2.9832468 -8.0309202e-05 -0.00035165537 0.0011130736 -0.0010023458 -2.9832468 0 166500 -2.9832468 -2.9832468 3.2646957e-07 2.1846153e-07 8.7259601e-07 -1.1164883e-07 -2.9832468 0 166600 -2.9832468 -2.9832468 3.1271287e-07 -1.356402e-07 7.2141004e-07 3.5236877e-07 -2.9832468 0 166639 -2.9832468 -2.9832468 7.5507103e-09 -6.6272667e-09 8.9070622e-09 2.0372335e-08 -2.9832468 0 Loop time of 7.05444 on 1 procs for 1064 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98322351663 -2.98324678473 -2.98324678473 Force two-norm initial, final = 0.0108066 3.51513e-11 Force max component initial, final = 0.00991529 2.79533e-11 Final line search alpha, max atom move = 0.5 1.39766e-11 Iterations, force evaluations = 1064 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8402 | 6.8402 | 6.8402 | 0.0 | 96.96 Neigh | 0.0043583 | 0.0043583 | 0.0043583 | 0.0 | 0.06 Comm | 0.054085 | 0.054085 | 0.054085 | 0.0 | 0.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.1545 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166639 -2.9828258 -2.9828258 1.6091625 -0.85752948 1.1739968 4.5110201 -2.9828258 0 166700 -2.9828348 -2.9828348 -0.19234039 0.0824536 -0.2499088 -0.40956598 -2.9828348 0 166800 -2.9828349 -2.9828349 0.010276642 0.011572416 0.001647121 0.017610388 -2.9828349 0 166888 -2.9828349 -2.9828349 3.2327806e-05 4.8995394e-05 8.0879071e-05 -3.2891046e-05 -2.9828349 0 Loop time of 1.64839 on 1 procs for 249 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98282577469 -2.98283490145 -2.98283490145 Force two-norm initial, final = 0.006719 1.76278e-07 Force max component initial, final = 0.0061908 1.11007e-07 Final line search alpha, max atom move = 0.5 5.55033e-08 Iterations, force evaluations = 249 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5991 | 1.5991 | 1.5991 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012422 | 0.012422 | 0.012422 | 0.0 | 0.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Other | | 0.03657 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166888 -2.9826805 -2.9826805 0.62996124 -0.4142553 0.55291422 1.7512248 -2.9826805 0 166900 -2.9826817 -2.9826817 0.019948452 -0.094900955 0.20892546 -0.054179145 -2.9826817 0 167000 -2.9826818 -2.9826818 0.0021949956 0.0030566561 0.0080004606 -0.0044721299 -2.9826818 0 167100 -2.9826818 -2.9826818 -7.5697831e-05 -6.4068278e-05 -1.5137024e-05 -0.00014788819 -2.9826818 0 167200 -2.9826818 -2.9826818 -6.6988399e-07 -7.2443865e-07 -4.2871266e-07 -8.5650068e-07 -2.9826818 0 167241 -2.9826818 -2.9826818 -1.265503e-08 4.8784913e-08 2.339896e-08 -1.1014896e-07 -2.9826818 0 Loop time of 2.44355 on 1 procs for 353 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.982680513 -2.98268184731 -2.98268184731 Force two-norm initial, final = 0.00266018 4.08109e-10 Force max component initial, final = 0.00240358 1.51181e-10 Final line search alpha, max atom move = 0.5 7.55904e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3736 | 2.3736 | 2.3736 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 0.72 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.02 Other | | 0.05194 | | | 2.13 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: 52195 ave 52195 max 52195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52195 Ave neighs/atom = 449.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167241 -2.9827884 -2.9827884 -0.37428075 0.26594071 -0.28035106 -1.1084319 -2.9827884 0 167300 -2.9827889 -2.9827889 0.052983805 -0.0032936724 0.065398115 0.096846972 -2.9827889 0 167400 -2.9827889 -2.9827889 0.035727399 0.037168161 0.025668344 0.044345691 -2.9827889 0 167500 -2.9827889 -2.9827889 0.0080381819 0.010314607 0.0074699228 0.0063300162 -2.9827889 0 167600 -2.9827889 -2.9827889 -0.0025837386 -0.0038945098 -0.0012876826 -0.0025690234 -2.9827889 0 167700 -2.9827889 -2.9827889 -0.0015422638 -0.00024431016 -0.0046736014 0.00029112022 -2.9827889 0 167800 -2.9827889 -2.9827889 2.0324205e-05 -0.00051322584 0.00024332631 0.00033087215 -2.9827889 0 167900 -2.9827889 -2.9827889 2.4389868e-05 3.1326497e-05 -5.9531609e-06 4.7796267e-05 -2.9827889 0 167955 -2.9827889 -2.9827889 -1.7420095e-08 -6.5781924e-08 4.4513515e-07 -4.3161351e-07 -2.9827889 0 Loop time of 4.79205 on 1 procs for 714 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98278838953 -2.98278894932 -2.98278894932 Force two-norm initial, final = 0.00166201 1.89483e-08 Force max component initial, final = 0.0015214 3.19919e-09 Final line search alpha, max atom move = 0.5 1.59959e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6516 | 4.6516 | 4.6516 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.02 Other | | 0.1035 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167955 -2.9831479 -2.9831479 -1.3454494 0.81643307 -0.99820057 -3.8545807 -2.9831479 0 168000 -2.9831546 -2.9831546 -0.0073565462 -0.057663148 0.059293914 -0.023700405 -2.9831546 0 168100 -2.9831548 -2.9831548 -0.0037359548 -0.011000664 -0.016241655 0.016034455 -2.9831548 0 168200 -2.9831548 -2.9831548 -0.002351416 -0.0023171953 -0.0045749609 -0.00016209174 -2.9831548 0 168300 -2.9831548 -2.9831548 -2.4238882e-05 4.029369e-05 -6.2724685e-05 -5.0285652e-05 -2.9831548 0 168310 -2.9831548 -2.9831548 6.8505798e-08 -2.8715125e-06 2.6131675e-06 4.6386242e-07 -2.9831548 0 Loop time of 2.32645 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98314794595 -2.98315477519 -2.98315477519 Force two-norm initial, final = 0.00575487 5.6757e-08 Force max component initial, final = 0.00529056 1.08844e-08 Final line search alpha, max atom move = 0.5 5.44218e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 0.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Other | | 0.05025 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168310 -2.9837543 -2.9837543 -2.3334429 1.1917414 -1.7634076 -6.4286624 -2.9837543 0 168400 -2.9837737 -2.9837737 0.3175309 0.39457883 0.11743629 0.44057758 -2.9837737 0 168500 -2.9837737 -2.9837737 0.019124343 0.016155156 0.026270844 0.014947028 -2.9837737 0 168600 -2.9837737 -2.9837737 0.00077653748 -0.00041616974 0.0039856183 -0.0012398362 -2.9837737 0 168700 -2.9837737 -2.9837737 4.7575452e-06 -6.0467926e-05 0.00016559089 -9.0850332e-05 -2.9837737 0 168800 -2.9837737 -2.9837737 1.3445164e-05 -1.3398915e-05 1.2552622e-05 4.1181785e-05 -2.9837737 0 168900 -2.9837737 -2.9837737 -2.782206e-07 7.3323285e-09 -3.1228528e-07 -5.2970884e-07 -2.9837737 0 169000 -2.9837737 -2.9837737 1.0117018e-09 1.2969791e-09 -2.8412724e-10 2.0222536e-09 -2.9837737 0 169062 -2.9837737 -2.9837737 2.6633177e-11 3.0449147e-11 4.5248773e-11 4.2016115e-12 -2.9837737 0 Loop time of 4.9742 on 1 procs for 752 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 = -2.98375434274 -2.98377374474 -2.98377374474 Force two-norm initial, final = 0.00958969 1.09686e-13 Force max component initial, final = 0.00882278 6.20915e-14 Final line search alpha, max atom move = 1 6.20915e-14 Iterations, force evaluations = 752 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8254 | 4.8254 | 4.8254 | 0.0 | 97.01 Neigh | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.04 Comm | 0.03756 | 0.03756 | 0.03756 | 0.0 | 0.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1085 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 169062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169062 -2.9845892 -2.9845892 -3.0397039 1.7837107 -2.3332463 -8.569576 -2.9845892 0 169100 -2.9846213 -2.9846213 -0.6854176 -0.55153666 -1.3306426 -0.17407351 -2.9846213 0 169200 -2.9846246 -2.9846246 -0.010899447 0.096968836 0.32223421 -0.45190139 -2.9846246 0 169300 -2.9846251 -2.9846251 0.021548175 0.064694428 0.008428992 -0.0084788954 -2.9846251 0 169400 -2.9846251 -2.9846251 0.0062357643 0.012767704 0.012139584 -0.0061999954 -2.9846251 0 169500 -2.9846251 -2.9846251 0.0073667895 0.01514089 0.012293003 -0.0053335246 -2.9846251 0 169600 -2.9846251 -2.9846251 0.0036030438 0.003123965 0.0040114688 0.0036736975 -2.9846251 0 169700 -2.9846251 -2.9846251 0.00058064615 0.00075210682 0.00092844987 6.138178e-05 -2.9846251 0 169767 -2.9846251 -2.9846251 -7.7365642e-06 -5.4478391e-05 9.2764851e-06 2.1992213e-05 -2.9846251 0 Loop time of 4.71369 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98458923313 -2.98462513231 -2.98462513231 Force two-norm initial, final = 0.0128384 1.039e-07 Force max component initial, final = 0.0117591 7.4735e-08 Final line search alpha, max atom move = 0.5 3.73675e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5734 | 4.5734 | 4.5734 | 0.0 | 97.02 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.05 Comm | 0.035847 | 0.035847 | 0.035847 | 0.0 | 0.76 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.1014 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 169767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169767 -2.9856176 -2.9856176 -3.6768034 2.31528 -2.9910771 -10.354613 -2.9856176 0 169800 -2.9856645 -2.9856645 -0.39753916 -0.45793039 -0.0065082515 -0.72817884 -2.9856645 0 169900 -2.9856701 -2.9856701 -0.15655556 -0.44952499 -0.096292333 0.076150638 -2.9856701 0 170000 -2.9856711 -2.9856711 0.10682973 0.065490788 0.057062491 0.19793592 -2.9856711 0 170100 -2.9856712 -2.9856712 0.012580476 0.041847775 0.051726917 -0.055833265 -2.9856712 0 170200 -2.9856712 -2.9856712 0.024462226 0.03376314 0.033135033 0.0064885047 -2.9856712 0 170300 -2.9856712 -2.9856712 0.0061281249 0.0021457054 0.0091922604 0.0070464089 -2.9856712 0 170400 -2.9856712 -2.9856712 0.0054383376 0.00071219024 0.0012126486 0.014390174 -2.9856712 0 170473 -2.9856712 -2.9856712 -5.9524086e-07 -2.3504121e-07 -3.6418015e-06 2.0911201e-06 -2.9856712 0 Loop time of 4.81985 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98561763899 -2.9856712083 -2.9856712083 Force two-norm initial, final = 0.0156194 2.51834e-07 Force max component initial, final = 0.0142056 4.8872e-08 Final line search alpha, max atom move = 0.5 2.4436e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6761 | 4.6761 | 4.6761 | 0.0 | 97.02 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.04 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 0.75 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.105 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 170473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170473 -2.9867758 -2.9867758 -4.0545025 2.7788076 -3.6325724 -11.309743 -2.9867758 0 170500 -2.986833 -2.986833 0.64386455 -0.75056855 1.0537566 1.6284056 -2.986833 0 170600 -2.9868409 -2.9868409 0.40443013 0.57973791 -0.0091859902 0.64273848 -2.9868409 0 170700 -2.9868423 -2.9868423 -0.1046116 -0.084306843 -0.052107527 -0.17742042 -2.9868423 0 170800 -2.9868424 -2.9868424 0.046280385 -0.0043955814 0.093508447 0.049728289 -2.9868424 0 170900 -2.9868425 -2.9868425 -0.0046142089 -0.0026312857 -0.00094295396 -0.010268387 -2.9868425 0 171000 -2.9868425 -2.9868425 -3.649205e-05 -4.405549e-05 -2.645565e-05 -3.896501e-05 -2.9868425 0 171100 -2.9868425 -2.9868425 -5.3344768e-07 -1.605583e-06 -7.9191995e-07 7.9715991e-07 -2.9868425 0 171200 -2.9868425 -2.9868425 -1.3512114e-08 -3.2767165e-08 -1.0277532e-08 2.5083544e-09 -2.9868425 0 171300 -2.9868425 -2.9868425 -4.1748615e-09 -1.2891221e-08 -5.9869578e-10 9.6533233e-10 -2.9868425 0 171393 -2.9868425 -2.9868425 -7.8631272e-11 -1.3096927e-10 7.9970407e-11 -1.8489496e-10 -2.9868425 0 Loop time of 6.21279 on 1 procs for 920 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9867757945 -2.98684245309 -2.98684245309 Force two-norm initial, final = 0.0172845 5.26851e-13 Force max component initial, final = 0.0155121 2.53608e-13 Final line search alpha, max atom move = 0.5 1.26804e-13 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0267 | 6.0267 | 6.0267 | 0.0 | 97.01 Neigh | 0.003581 | 0.003581 | 0.003581 | 0.0 | 0.06 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 0.75 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Other | | 0.1345 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171393 -2.9879487 -2.9879487 -4.0146127 3.3977386 -4.1323051 -11.309272 -2.9879487 0 171400 -2.987994 -2.987994 0.010049494 -0.37519561 -0.40404431 0.8093884 -2.987994 0 171500 -2.9880136 -2.9880136 -0.032184189 0.21424595 -0.47286328 0.16206476 -2.9880136 0 171600 -2.9880152 -2.9880152 -0.045380271 -0.15100215 0.041639494 -0.026778155 -2.9880152 0 171700 -2.9880152 -2.9880152 -0.03917493 0.0094191976 -0.064116973 -0.062827015 -2.9880152 0 171800 -2.9880152 -2.9880152 0.0094339832 0.014410302 0.0022615557 0.011630092 -2.9880152 0 171900 -2.9880152 -2.9880152 -0.014955034 -0.025587389 -0.0059228482 -0.013354864 -2.9880152 0 172000 -2.9880153 -2.9880153 -0.00025032335 -0.0057209346 0.0063240147 -0.0013540502 -2.9880153 0 172100 -2.9880153 -2.9880153 -0.0017122849 -0.0017174199 -0.0017166109 -0.001702824 -2.9880153 0 172200 -2.9880153 -2.9880153 0.00040693131 0.00049481951 0.00043822151 0.00028775291 -2.9880153 0 172300 -2.9880153 -2.9880153 -9.7451839e-07 -0.00020637136 -0.00036221065 0.00056565845 -2.9880153 0 172400 -2.9880153 -2.9880153 -0.0010119088 -0.0012574179 -0.0012132313 -0.00056507736 -2.9880153 0 172402 -2.9880153 -2.9880153 0.00012344203 0.00022690717 0.00023727348 -9.3854555e-05 -2.9880153 0 Loop time of 6.68151 on 1 procs for 1009 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 = -2.98794867988 -2.98801525175 -2.98801525175 Force two-norm initial, final = 0.0176927 6.98658e-07 Force max component initial, final = 0.0155072 3.25296e-07 Final line search alpha, max atom move = 1 3.25296e-07 Iterations, force evaluations = 1009 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4776 | 6.4776 | 6.4776 | 0.0 | 96.95 Neigh | 0.0067098 | 0.0067098 | 0.0067098 | 0.0 | 0.10 Comm | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.76 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.02 Other | | 0.1452 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172402 -2.9889478 -2.9889478 -3.2475952 4.016588 -4.4764155 -9.2829579 -2.9889478 0 172500 -2.9889947 -2.9889947 0.04136018 0.066398192 -0.22006098 0.27774333 -2.9889947 0 172600 -2.9889949 -2.9889949 -0.10638956 -0.10427365 -0.10677143 -0.10812359 -2.9889949 0 172700 -2.9889949 -2.9889949 -0.00018201618 -0.0094149449 0.033268396 -0.0243995 -2.9889949 0 172800 -2.9889949 -2.9889949 0.0001734277 0.0040084349 -0.0063915079 0.0029033561 -2.9889949 0 172900 -2.9889949 -2.9889949 0.00075755195 0.00047246313 0.00073191042 0.0010682823 -2.9889949 0 173000 -2.9889949 -2.9889949 8.9461285e-06 4.9370755e-06 2.0404064e-05 1.4972458e-06 -2.9889949 0 173100 -2.9889949 -2.9889949 -2.4834341e-06 1.1156171e-05 6.5760743e-06 -2.5182548e-05 -2.9889949 0 173123 -2.9889949 -2.9889949 -6.7522964e-08 4.8632682e-07 -4.8014896e-07 -2.0874676e-07 -2.9889949 0 Loop time of 4.76077 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98894777798 -2.98899491034 -2.98899491034 Force two-norm initial, final = 0.0155951 1.67664e-09 Force max component initial, final = 0.0127253 6.66384e-10 Final line search alpha, max atom move = 0.5 3.33192e-10 Iterations, force evaluations = 721 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6195 | 4.6195 | 4.6195 | 0.0 | 97.03 Neigh | 0.0049021 | 0.0049021 | 0.0049021 | 0.0 | 0.10 Comm | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.1005 | | | 2.11 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: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173123 -2.989511 -2.989511 -1.8243917 4.3852144 -4.5934952 -5.2648943 -2.989511 0 173200 -2.9895261 -2.9895261 -0.082259212 -0.051336303 0.027340438 -0.22278177 -2.9895261 0 173300 -2.9895265 -2.9895265 0.022145659 0.033415569 0.06148944 -0.028468033 -2.9895265 0 173400 -2.9895265 -2.9895265 0.022294732 0.014338889 0.016075924 0.036469382 -2.9895265 0 173500 -2.9895265 -2.9895265 0.0079644924 0.0070879744 -0.00073365326 0.017539156 -2.9895265 0 173600 -2.9895265 -2.9895265 -0.0016652503 -0.015380065 -0.001352113 0.011736427 -2.9895265 0 173700 -2.9895265 -2.9895265 -0.0017462347 -0.0031968535 -0.0019255766 -0.00011627393 -2.9895265 0 173800 -2.9895265 -2.9895265 -0.00059870801 -0.00052435912 -0.00039089825 -0.00088086666 -2.9895265 0 173900 -2.9895265 -2.9895265 -0.00034491015 -0.00089394058 0.00012504768 -0.00026583756 -2.9895265 0 174000 -2.9895265 -2.9895265 -3.2321239e-05 6.7101419e-06 -6.9433084e-05 -3.4240775e-05 -2.9895265 0 174071 -2.9895265 -2.9895265 4.7568504e-06 -1.6413005e-06 1.1398723e-05 4.5131292e-06 -2.9895265 0 Loop time of 6.31105 on 1 procs for 948 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 = -2.98951100026 -2.98952646925 -2.98952646925 Force two-norm initial, final = 0.0114893 1.70285e-08 Force max component initial, final = 0.00721572 1.56235e-08 Final line search alpha, max atom move = 1 1.56235e-08 Iterations, force evaluations = 948 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1223 | 6.1223 | 6.1223 | 0.0 | 97.01 Neigh | 0.0035052 | 0.0035052 | 0.0035052 | 0.0 | 0.06 Comm | 0.048862 | 0.048862 | 0.048862 | 0.0 | 0.77 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Other | | 0.1352 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 174071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174071 -2.9893601 -2.9893601 0.64437288 4.6665821 -4.241177 1.5077135 -2.9893601 0 174100 -2.9893623 -2.9893623 -0.20183385 -0.14129162 -0.34869178 -0.11551814 -2.9893623 0 174200 -2.9893624 -2.9893624 -1.7867073e-05 9.5158694e-06 -0.00059470611 0.00053158902 -2.9893624 0 174299 -2.9893624 -2.9893624 -6.7201698e-06 1.952422e-05 -2.0821444e-05 -1.8863285e-05 -2.9893624 0 Loop time of 1.49918 on 1 procs for 228 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98936013922 -2.98936239653 -2.98936239653 Force two-norm initial, final = 0.00890448 5.5127e-08 Force max component initial, final = 0.00639499 2.85399e-08 Final line search alpha, max atom move = 0.5 1.42699e-08 Iterations, force evaluations = 228 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4557 | 1.4557 | 1.4557 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 0.75 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Other | | 0.03195 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174299 -2.9883433 -2.9883433 3.6777086 4.4914095 -3.4849425 10.026659 -2.9883433 0 174300 -2.9883462 -2.9883462 -2.614555 -1.8162408 -3.8972957 -2.1301285 -2.9883462 0 174400 -2.9883903 -2.9883903 0.12140814 0.10254219 -0.16191622 0.42359845 -2.9883903 0 174500 -2.9883907 -2.9883907 0.011198176 -0.0024049077 0.03327194 0.0027274944 -2.9883907 0 174600 -2.9883907 -2.9883907 0.010862733 0.036377931 0.02051817 -0.024307904 -2.9883907 0 174700 -2.9883907 -2.9883907 0.0023531162 0.002590122 0.0037153463 0.00075388037 -2.9883907 0 174800 -2.9883907 -2.9883907 0.00082599761 0.00082268766 0.0013632314 0.00029207382 -2.9883907 0 174900 -2.9883907 -2.9883907 7.6716591e-07 7.220772e-07 9.7257822e-07 6.068423e-07 -2.9883907 0 175000 -2.9883907 -2.9883907 5.9321071e-08 5.2373828e-08 6.7703912e-08 5.7885473e-08 -2.9883907 0 175100 -2.9883907 -2.9883907 -3.5522747e-09 -8.7576576e-09 3.6615046e-09 -5.560671e-09 -2.9883907 0 175200 -2.9883907 -2.9883907 -1.0456477e-11 -5.8887016e-12 -2.1462545e-11 -4.018184e-12 -2.9883907 0 175221 -2.9883907 -2.9883907 -1.4176704e-11 -1.1617443e-11 -8.6762156e-11 5.5849487e-11 -2.9883907 0 Loop time of 6.25557 on 1 procs for 922 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 = -2.98834326698 -2.98839068292 -2.98839068292 Force two-norm initial, final = 0.0162715 1.44561e-13 Force max component initial, final = 0.0137409 1.18945e-13 Final line search alpha, max atom move = 1 1.18945e-13 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0685 | 6.0685 | 6.0685 | 0.0 | 97.01 Neigh | 0.003762 | 0.003762 | 0.003762 | 0.0 | 0.06 Comm | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.75 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.02 Other | | 0.1349 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175221 -2.9865646 -2.9865646 6.5940719 3.8584915 -2.4725122 18.396236 -2.9865646 0 175300 -2.9867124 -2.9867124 -1.4051823 -0.84062553 -1.0819475 -2.2929738 -2.9867124 0 175400 -2.9867137 -2.9867137 -0.003947465 0.0055265237 0.0058419111 -0.02321083 -2.9867137 0 175500 -2.9867137 -2.9867137 0.00163875 0.0031291558 0.0046148064 -0.0028277122 -2.9867137 0 175600 -2.9867137 -2.9867137 -0.0024428948 -0.0011419474 -0.0036824456 -0.0025042913 -2.9867137 0 175609 -2.9867137 -2.9867137 6.3728882e-05 9.4986087e-06 -1.9032784e-05 0.00020072082 -2.9867137 0 Loop time of 2.56028 on 1 procs for 388 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98656460692 -2.98671368971 -2.98671368971 Force two-norm initial, final = 0.0269417 4.22748e-07 Force max component initial, final = 0.0252161 2.75107e-07 Final line search alpha, max atom move = 0.5 1.37553e-07 Iterations, force evaluations = 388 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4795 | 2.4795 | 2.4795 | 0.0 | 96.84 Neigh | 0.0056496 | 0.0056496 | 0.0056496 | 0.0 | 0.22 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 0.76 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Other | | 0.05517 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175609 -2.9843376 -2.9843376 8.5681274 2.7085235 -1.5306661 24.526525 -2.9843376 0 175700 -2.9845862 -2.9845862 0.083159315 -0.19481931 0.044601687 0.39969556 -2.9845862 0 175800 -2.984587 -2.984587 0.042226127 0.058311681 0.044235293 0.024131406 -2.984587 0 175900 -2.984587 -2.984587 0.015821968 0.017358715 0.068545305 -0.038438116 -2.984587 0 176000 -2.9845871 -2.9845871 0.0019654899 0.0041463778 0.00074950313 0.0010005887 -2.9845871 0 176100 -2.9845871 -2.9845871 8.448341e-05 -0.00027794825 -2.089224e-05 0.00055229072 -2.9845871 0 176200 -2.9845871 -2.9845871 -2.4283411e-05 -3.938132e-05 -6.2241988e-06 -2.7244714e-05 -2.9845871 0 176300 -2.9845871 -2.9845871 -3.9387115e-08 5.3505467e-07 -1.1493743e-07 -5.3827858e-07 -2.9845871 0 176323 -2.9845871 -2.9845871 -7.4164285e-08 -5.2317553e-08 -1.5086342e-08 -1.5508896e-07 -2.9845871 0 Loop time of 4.69134 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98433758749 -2.98458705578 -2.98458705578 Force two-norm initial, final = 0.0351762 4.13967e-10 Force max component initial, final = 0.0336319 2.12643e-10 Final line search alpha, max atom move = 0.5 1.06322e-10 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5466 | 4.5466 | 4.5466 | 0.0 | 96.91 Neigh | 0.0053074 | 0.0053074 | 0.0053074 | 0.0 | 0.11 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 0.76 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176323 -2.9819783 -2.9819783 9.5377768 1.5983643 -0.77286069 27.787827 -2.9819783 0 176400 -2.9822828 -2.9822828 -2.0822322 -2.12516 -1.506058 -2.6154784 -2.9822828 0 176500 -2.9822842 -2.9822842 -0.0024645507 -0.010269169 0.0033172209 -0.00044170445 -2.9822842 0 176600 -2.9822842 -2.9822842 0.0022171884 0.00045510707 0.010620572 -0.0044241137 -2.9822842 0 176685 -2.9822842 -2.9822842 -1.0112736e-05 -0.00011563286 0.00011882721 -3.353256e-05 -2.9822842 0 Loop time of 2.40074 on 1 procs for 362 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98197830245 -2.98228419655 -2.98228419655 Force two-norm initial, final = 0.0396041 2.77644e-07 Force max component initial, final = 0.0381228 1.6311e-07 Final line search alpha, max atom move = 0.5 8.15552e-08 Iterations, force evaluations = 362 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3199 | 2.3199 | 2.3199 | 0.0 | 96.63 Neigh | 0.0093615 | 0.0093615 | 0.0093615 | 0.0 | 0.39 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 0.79 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.02 Other | | 0.05222 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176685 -2.9797075 -2.9797075 9.5818889 0.54789116 -0.23388013 28.431656 -2.9797075 0 176700 -2.979974 -2.979974 -0.34244937 1.0205294 -0.72641907 -1.3214584 -2.979974 0 176800 -2.9800151 -2.9800151 -0.08632763 -0.56215563 -0.033555466 0.3367282 -2.9800151 0 176900 -2.9800173 -2.9800173 0.093309406 0.082640861 0.1694845 0.027802853 -2.9800173 0 177000 -2.9800173 -2.9800173 -0.024181353 0.051025065 -0.071353763 -0.052215361 -2.9800173 0 177100 -2.9800174 -2.9800174 0.0070944782 0.011473182 0.018743382 -0.0089331288 -2.9800174 0 177200 -2.9800174 -2.9800174 -0.0027992733 -0.0011959391 -0.0054938254 -0.0017080552 -2.9800174 0 177300 -2.9800174 -2.9800174 0.00050363824 0.0001536597 0.00088172457 0.00047553046 -2.9800174 0 177399 -2.9800174 -2.9800174 -1.0205173e-07 -1.6699591e-06 4.266707e-06 -2.9029031e-06 -2.9800174 0 Loop time of 5.04998 on 1 procs for 714 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97970751572 -2.98001735106 -2.98001735106 Force two-norm initial, final = 0.0404188 5.1954e-08 Force max component initial, final = 0.0390283 1.23024e-08 Final line search alpha, max atom move = 0.5 6.15122e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8968 | 4.8968 | 4.8968 | 0.0 | 96.97 Neigh | 0.0043633 | 0.0043633 | 0.0043633 | 0.0 | 0.09 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.02 Other | | 0.1099 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52170 ave 52170 max 52170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52170 Ave neighs/atom = 449.741 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177399 -2.9776368 -2.9776368 8.7729992 -0.46778763 0.004776103 26.782009 -2.9776368 0 177400 -2.977652 -2.977652 -5.5585064 -6.6515037 -6.2997491 -3.7242664 -2.977652 0 177500 -2.9779098 -2.9779098 0.83852683 0.93337656 1.5643702 0.017833724 -2.9779098 0 177600 -2.9779123 -2.9779123 0.1112322 0.14116876 0.15831291 0.034214946 -2.9779123 0 177700 -2.9779123 -2.9779123 0.027767571 0.043480245 0.039364169 0.00045830057 -2.9779123 0 177800 -2.9779124 -2.9779124 -0.0043393904 -0.0060331828 -0.0039827242 -0.003002264 -2.9779124 0 177900 -2.9779124 -2.9779124 -0.00021513328 0.0033419867 -0.0010379276 -0.0029494589 -2.9779124 0 178000 -2.9779124 -2.9779124 0.0013543968 0.001595597 0.001797131 0.00067046239 -2.9779124 0 178100 -2.9779124 -2.9779124 7.2457833e-05 -0.00015036129 9.4983774e-05 0.00027275101 -2.9779124 0 178105 -2.9779124 -2.9779124 -3.6020401e-08 -1.6304613e-07 1.7979564e-07 -1.2481071e-07 -2.9779124 0 Loop time of 4.64069 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97763677493 -2.97791238728 -2.97791238728 Force two-norm initial, final = 0.0380771 4.54229e-08 Force max component initial, final = 0.0367857 9.74326e-09 Final line search alpha, max atom move = 0.5 4.87163e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4996 | 4.4996 | 4.4996 | 0.0 | 96.96 Neigh | 0.0064421 | 0.0064421 | 0.0064421 | 0.0 | 0.14 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 0.75 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.02 Other | | 0.09902 | | | 2.13 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: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178105 -2.9758097 -2.9758097 7.9563785 -0.74521445 0.13728768 24.477062 -2.9758097 0 178200 -2.9760373 -2.9760373 0.023704915 0.19119214 0.0079344081 -0.1280118 -2.9760373 0 178300 -2.9760375 -2.9760375 0.01913387 -0.0030500639 0.047558092 0.012893583 -2.9760375 0 178400 -2.9760376 -2.9760376 -0.026839782 -0.038314854 -0.011403563 -0.030800931 -2.9760376 0 178500 -2.9760376 -2.9760376 -0.0020735543 -0.0023594817 -0.0021599553 -0.001701226 -2.9760376 0 178600 -2.9760376 -2.9760376 0.00048127162 0.00022431288 -0.00010198329 0.0013214853 -2.9760376 0 178700 -2.9760376 -2.9760376 1.8154993e-06 6.1696262e-06 1.0744324e-05 -1.1467453e-05 -2.9760376 0 178800 -2.9760376 -2.9760376 -1.3623736e-06 -1.8384015e-06 -1.7869055e-06 -4.6181365e-07 -2.9760376 0 178816 -2.9760376 -2.9760376 -1.2191977e-08 2.2897982e-07 2.0357975e-07 -4.691355e-07 -2.9760376 0 Loop time of 4.62198 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9758097485 -2.97603758734 -2.97603758734 Force two-norm initial, final = 0.0347871 8.2828e-10 Force max component initial, final = 0.0336393 6.44727e-10 Final line search alpha, max atom move = 0.5 3.22363e-10 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4784 | 4.4784 | 4.4784 | 0.0 | 96.89 Neigh | 0.0065963 | 0.0065963 | 0.0065963 | 0.0 | 0.14 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.02 Other | | 0.1004 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178816 -2.9742394 -2.9742394 6.8811813 -1.062632 0.21880437 21.487372 -2.9742394 0 178900 -2.9744153 -2.9744153 -0.46888547 -0.40783187 -0.60879168 -0.39003285 -2.9744153 0 179000 -2.9744159 -2.9744159 0.0063402913 0.031670904 0.0083929345 -0.021042965 -2.9744159 0 179100 -2.9744159 -2.9744159 0.027685157 -0.010043896 0.01169118 0.081408187 -2.9744159 0 179200 -2.9744159 -2.9744159 0.0011463354 0.00048393551 0.0020187247 0.00093634616 -2.9744159 0 179300 -2.9744159 -2.9744159 -2.8419442e-05 -0.00033585758 -0.00014481394 0.00039541319 -2.9744159 0 179385 -2.9744159 -2.9744159 1.6815016e-06 -9.5456807e-06 9.0942531e-06 5.4959323e-06 -2.9744159 0 Loop time of 3.78349 on 1 procs for 569 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 = -2.97423937045 -2.97441592327 -2.97441592327 Force two-norm initial, final = 0.0305519 1.9989e-08 Force max component initial, final = 0.0295464 1.31331e-08 Final line search alpha, max atom move = 1 1.31331e-08 Iterations, force evaluations = 569 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6634 | 3.6634 | 3.6634 | 0.0 | 96.83 Neigh | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 0.18 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 0.77 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.02 Other | | 0.08323 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179385 -2.9729196 -2.9729196 5.7781149 -1.1358112 0.18940994 18.280746 -2.9729196 0 179400 -2.9730304 -2.9730304 -0.16680822 -0.99295223 0.052741681 0.4397859 -2.9730304 0 179500 -2.9730481 -2.9730481 -0.14430417 -0.38594189 -0.13441753 0.087446907 -2.9730481 0 179600 -2.9730484 -2.9730484 0.047660441 0.13711588 0.085401565 -0.07953612 -2.9730484 0 179700 -2.9730484 -2.9730484 -0.020168629 -0.017359005 -0.02952915 -0.013617732 -2.9730484 0 179800 -2.9730484 -2.9730484 -0.01838742 -0.016273125 -0.01371454 -0.025174596 -2.9730484 0 179900 -2.9730484 -2.9730484 -0.00087754704 -0.00071576016 -0.00064545283 -0.0012714281 -2.9730484 0 180000 -2.9730484 -2.9730484 -0.00010527189 -7.9604639e-05 -7.5418213e-05 -0.00016079283 -2.9730484 0 180100 -2.9730484 -2.9730484 -7.1505852e-06 -3.3931148e-07 -4.1812486e-06 -1.6931196e-05 -2.9730484 0 180168 -2.9730484 -2.9730484 -8.4264933e-06 -2.2303903e-05 -4.8791634e-06 1.9035866e-06 -2.9730484 0 Loop time of 5.14963 on 1 procs for 783 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 = -2.97291962829 -2.97304841711 -2.97304841711 Force two-norm initial, final = 0.0260043 3.29037e-08 Force max component initial, final = 0.0251494 3.06987e-08 Final line search alpha, max atom move = 1 3.06987e-08 Iterations, force evaluations = 783 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.992 | 4.992 | 4.992 | 0.0 | 96.94 Neigh | 0.0055962 | 0.0055962 | 0.0055962 | 0.0 | 0.11 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 0.76 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.02 Other | | 0.1117 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180168 -2.9718404 -2.9718404 4.6602039 -1.1877543 0.13718275 15.031183 -2.9718404 0 180200 -2.9719186 -2.9719186 -0.87290565 -1.3008765 0.72180592 -2.0396464 -2.9719186 0 180300 -2.9719271 -2.9719271 0.040972521 0.072473009 -0.40326724 0.45371179 -2.9719271 0 180400 -2.9719284 -2.9719284 0.034877424 0.092735252 -0.018784639 0.030681658 -2.9719284 0 180500 -2.9719285 -2.9719285 -0.021865569 -0.0065883092 -0.040007444 -0.019000953 -2.9719285 0 180600 -2.9719285 -2.9719285 0.00435493 0.0017573518 -0.0093327112 0.020640149 -2.9719285 0 180700 -2.9719285 -2.9719285 -0.004885251 -0.0039201928 -0.0060289102 -0.00470665 -2.9719285 0 180800 -2.9719285 -2.9719285 0.00020129356 0.00099236584 0.00035184312 -0.00074032828 -2.9719285 0 180900 -2.9719285 -2.9719285 0.00018823827 -0.0022308889 0.00056550656 0.0022300971 -2.9719285 0 181000 -2.9719285 -2.9719285 -4.2499128e-05 -3.0290888e-05 -4.7225263e-05 -4.9981235e-05 -2.9719285 0 181089 -2.9719285 -2.9719285 3.2825511e-06 -1.3381564e-06 9.7269623e-06 1.4588475e-06 -2.9719285 0 Loop time of 6.19945 on 1 procs for 921 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 = -2.97184043042 -2.97192849678 -2.97192849678 Force two-norm initial, final = 0.0214027 1.54955e-08 Force max component initial, final = 0.0206876 1.33916e-08 Final line search alpha, max atom move = 1 1.33916e-08 Iterations, force evaluations = 921 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0123 | 6.0123 | 6.0123 | 0.0 | 96.98 Neigh | 0.0043557 | 0.0043557 | 0.0043557 | 0.0 | 0.07 Comm | 0.046574 | 0.046574 | 0.046574 | 0.0 | 0.75 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.02 Other | | 0.1348 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181089 -2.9709894 -2.9709894 3.7149689 -0.95776545 0.18092411 11.921748 -2.9709894 0 181100 -2.971034 -2.971034 -0.29124419 -0.14988286 -0.42433799 -0.29951173 -2.971034 0 181200 -2.9710442 -2.9710442 0.27635004 0.026552949 0.20558111 0.59691605 -2.9710442 0 181300 -2.9710453 -2.9710453 0.04660315 0.056808287 0.089210866 -0.0062097026 -2.9710453 0 181400 -2.9710453 -2.9710453 -0.0087028455 -0.0028617286 0.0096567005 -0.032903509 -2.9710453 0 181500 -2.9710453 -2.9710453 0.00456903 0.00054922131 0.0095556992 0.0036021696 -2.9710453 0 181600 -2.9710453 -2.9710453 0.00039538847 -0.00023176858 0.001143461 0.00027447297 -2.9710453 0 181700 -2.9710453 -2.9710453 0.0001130449 -3.5883803e-05 0.00026022788 0.00011479063 -2.9710453 0 181800 -2.9710453 -2.9710453 -3.2220198e-06 -1.7955601e-05 6.1379709e-06 2.1515704e-06 -2.9710453 0 181844 -2.9710453 -2.9710453 3.8099293e-07 -1.220487e-06 6.2850844e-07 1.7349573e-06 -2.9710453 0 Loop time of 5.03435 on 1 procs for 755 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97098941271 -2.97104533666 -2.97104533666 Force two-norm initial, final = 0.0169727 3.95562e-09 Force max component initial, final = 0.0164139 2.3887e-09 Final line search alpha, max atom move = 0.5 1.19435e-09 Iterations, force evaluations = 755 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8819 | 4.8819 | 4.8819 | 0.0 | 96.97 Neigh | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 0.07 Comm | 0.038432 | 0.038432 | 0.038432 | 0.0 | 0.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.1095 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181844 -2.9703568 -2.9703568 2.6725005 -0.85962348 0.12678077 8.7503442 -2.9703568 0 181900 -2.9703862 -2.9703862 -0.77135125 -1.0062773 -0.10562952 -1.2021469 -2.9703862 0 182000 -2.9703878 -2.9703878 0.10388286 0.065324663 0.12262115 0.12370277 -2.9703878 0 182100 -2.9703879 -2.9703879 -0.040868566 -0.06604993 -0.032053729 -0.024502039 -2.9703879 0 182200 -2.9703879 -2.9703879 0.0040081885 0.0013514149 0.0097936984 0.00087945229 -2.9703879 0 182300 -2.9703879 -2.9703879 0.00029085493 0.00040729063 0.0011076308 -0.0006423567 -2.9703879 0 182390 -2.9703879 -2.9703879 2.5627939e-05 4.2596391e-05 0.00015032962 -0.00011604219 -2.9703879 0 Loop time of 3.65979 on 1 procs for 546 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 = -2.97035678739 -2.97038790714 -2.97038790714 Force two-norm initial, final = 0.0124821 2.7679e-07 Force max component initial, final = 0.012051 2.07074e-07 Final line search alpha, max atom move = 1 2.07074e-07 Iterations, force evaluations = 546 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.547 | 3.547 | 3.547 | 0.0 | 96.92 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 0.12 Comm | 0.027777 | 0.027777 | 0.027777 | 0.0 | 0.76 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.00 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.02 Other | | 0.08003 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182390 -2.9699348 -2.9699348 1.7655908 -0.57746076 0.082963734 5.7912694 -2.9699348 0 182400 -2.969946 -2.969946 0.34014922 0.35482142 -0.080512196 0.74613843 -2.969946 0 182500 -2.9699485 -2.9699485 0.07203142 0.3116922 0.03010176 -0.1256997 -2.9699485 0 182600 -2.9699487 -2.9699487 0.045684595 -0.0053306534 0.10840368 0.033980762 -2.9699487 0 182700 -2.9699487 -2.9699487 0.0055790939 -0.0062251195 -0.0077542264 0.030716628 -2.9699487 0 182800 -2.9699487 -2.9699487 -0.0012005343 -0.0015792601 -0.0013032118 -0.000719131 -2.9699487 0 182900 -2.9699487 -2.9699487 -2.3678457e-05 -6.5160417e-05 -5.0185909e-05 4.4310954e-05 -2.9699487 0 183000 -2.9699487 -2.9699487 8.9310879e-08 -1.9941116e-08 -3.4823744e-07 6.3611119e-07 -2.9699487 0 183093 -2.9699487 -2.9699487 3.0677598e-08 3.0921871e-08 3.1258585e-08 2.9852337e-08 -2.9699487 0 Loop time of 4.73548 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96993479645 -2.96994869766 -2.96994869766 Force two-norm initial, final = 0.00826419 1.15955e-10 Force max component initial, final = 0.00797747 4.30643e-11 Final line search alpha, max atom move = 0.5 2.15321e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5935 | 4.5935 | 4.5935 | 0.0 | 97.00 Neigh | 0.0024431 | 0.0024431 | 0.0024431 | 0.0 | 0.05 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183093 -2.9697178 -2.9697178 1.0072888 -0.1812696 0.061798283 3.1413376 -2.9697178 0 183100 -2.9697205 -2.9697205 -0.07442602 -0.43633257 -0.028076788 0.2411313 -2.9697205 0 183200 -2.9697217 -2.9697217 -0.00029312357 -0.0058182758 0.0017108113 0.0032280938 -2.9697217 0 183300 -2.9697217 -2.9697217 -0.0014120087 0.0025486202 -0.0026866698 -0.0040979763 -2.9697217 0 183400 -2.9697217 -2.9697217 -8.3462e-06 -3.5621676e-05 4.2379924e-05 -3.1796848e-05 -2.9697217 0 183449 -2.9697217 -2.9697217 1.6155767e-07 1.968841e-06 6.3502121e-07 -2.1191892e-06 -2.9697217 0 Loop time of 2.30115 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96971782283 -2.9697217293 -2.9697217293 Force two-norm initial, final = 0.00445764 3.95355e-08 Force max component initial, final = 0.00432782 8.48793e-09 Final line search alpha, max atom move = 0.5 4.24396e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2337 | 2.2337 | 2.2337 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Other | | 0.04994 | | | 2.17 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: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183449 -2.9697032 -2.9697032 0.062229934 -0.014396821 -0.0081591334 0.20924576 -2.9697032 0 183500 -2.9697032 -2.9697032 -0.015508366 -0.020341529 -0.018851538 -0.0073320302 -2.9697032 0 183600 -2.9697032 -2.9697032 -0.0024208287 -0.0037705486 -0.0080393378 0.0045474002 -2.9697032 0 183700 -2.9697032 -2.9697032 0.00020335356 0.00066862902 -0.0012701341 0.0012115658 -2.9697032 0 183800 -2.9697032 -2.9697032 0.00012120442 0.00019872188 -3.7067126e-05 0.00020195853 -2.9697032 0 183900 -2.9697032 -2.9697032 -0.00046925449 -0.00057033208 -0.00017757931 -0.00065985207 -2.9697032 0 184000 -2.9697032 -2.9697032 -2.0486016e-06 -8.2190392e-06 -9.3760168e-06 1.1449251e-05 -2.9697032 0 184100 -2.9697032 -2.9697032 1.0633718e-06 2.2238465e-06 1.1410472e-06 -1.7477837e-07 -2.9697032 0 184155 -2.9697032 -2.9697032 -1.2062192e-09 2.0653631e-09 -6.0356366e-09 3.5161587e-10 -2.9697032 0 Loop time of 4.66926 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96970315776 -2.96970318448 -2.96970318448 Force two-norm initial, final = 0.00030294 2.88382e-10 Force max component initial, final = 0.000288301 5.51385e-11 Final line search alpha, max atom move = 0.5 2.75692e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5286 | 4.5286 | 4.5286 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036214 | 0.036214 | 0.036214 | 0.0 | 0.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.1035 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184155 -2.9698882 -2.9698882 -0.74774143 0.19438174 -0.014077691 -2.4235283 -2.9698882 0 184200 -2.9698906 -2.9698906 0.00048190898 -0.010895703 -0.026597706 0.038939137 -2.9698906 0 184300 -2.9698907 -2.9698907 0.0075011994 0.0086531373 0.0060576073 0.0077928535 -2.9698907 0 184400 -2.9698907 -2.9698907 -0.00010946952 0.0013909496 0.00022960891 -0.0019489671 -2.9698907 0 184500 -2.9698907 -2.9698907 -1.3476156e-05 -1.1892375e-05 -1.8929514e-05 -9.6065772e-06 -2.9698907 0 184509 -2.9698907 -2.9698907 -7.167702e-08 -1.559191e-06 2.643157e-06 -1.298997e-06 -2.9698907 0 Loop time of 2.28879 on 1 procs for 354 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96988822105 -2.969890727 -2.969890727 Force two-norm initial, final = 0.00344879 4.95493e-09 Force max component initial, final = 0.00333919 3.64158e-09 Final line search alpha, max atom move = 0.5 1.82079e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2208 | 2.2208 | 2.2208 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 0.77 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.05001 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184509 -2.9702765 -2.9702765 -1.5437225 0.4838049 -0.086452332 -5.02852 -2.9702765 0 184600 -2.9702872 -2.9702872 0.32517204 0.21920064 0.34799155 0.40832392 -2.9702872 0 184700 -2.9702875 -2.9702875 0.0015096321 -0.019193343 -0.0042427949 0.027965034 -2.9702875 0 184800 -2.9702875 -2.9702875 -0.037915994 -0.058159173 -0.03781264 -0.017776169 -2.9702875 0 184900 -2.9702875 -2.9702875 -0.011527356 -0.019573212 -0.020794399 0.0057855431 -2.9702875 0 185000 -2.9702875 -2.9702875 -0.0011849982 -0.0009230608 -0.00047095868 -0.002160975 -2.9702875 0 185100 -2.9702875 -2.9702875 0.00051851525 0.0019268531 0.0011346055 -0.0015059129 -2.9702875 0 185200 -2.9702875 -2.9702875 6.1095802e-05 5.1305059e-05 5.6068973e-05 7.5913373e-05 -2.9702875 0 185213 -2.9702875 -2.9702875 -1.8009729e-05 -2.9934518e-05 -3.2449149e-05 8.3544794e-06 -2.9702875 0 Loop time of 4.70019 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97027647485 -2.97028754175 -2.97028754175 Force two-norm initial, final = 0.00716829 8.39218e-08 Force max component initial, final = 0.00692795 4.47009e-08 Final line search alpha, max atom move = 0.5 2.23504e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.562 | 4.562 | 4.562 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 0.75 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185213 -2.9708736 -2.9708736 -2.3685275 0.6443585 -0.1204416 -7.6294994 -2.9708736 0 185300 -2.9708988 -2.9708988 -0.047740246 -0.22475657 0.01528263 0.066253202 -2.9708988 0 185400 -2.9708995 -2.9708995 -0.024724508 -0.038125037 0.11247337 -0.14852185 -2.9708995 0 185500 -2.9708995 -2.9708995 0.0062326972 -0.0084831957 0.01097077 0.016210517 -2.9708995 0 185600 -2.9708995 -2.9708995 -0.016976008 -0.011943966 -0.0029321503 -0.036051908 -2.9708995 0 185700 -2.9708995 -2.9708995 0.0014946331 0.0014555516 0.00045589589 0.0025724517 -2.9708995 0 185800 -2.9708995 -2.9708995 -0.00010924052 -3.895281e-06 -0.00015401372 -0.00016981257 -2.9708995 0 185900 -2.9708995 -2.9708995 2.28817e-05 2.7836235e-05 -1.0952769e-06 4.1904141e-05 -2.9708995 0 186000 -2.9708995 -2.9708995 -1.7598074e-06 -1.1224847e-06 -5.2040473e-06 1.0471098e-06 -2.9708995 0 186100 -2.9708995 -2.9708995 1.1762873e-10 1.0044989e-09 -9.6439911e-10 3.1278642e-10 -2.9708995 0 186200 -2.9708995 -2.9708995 4.6162998e-11 -1.8214367e-11 5.0260457e-12 1.5167731e-10 -2.9708995 0 186221 -2.9708995 -2.9708995 2.3070543e-13 1.2399989e-11 7.5858794e-12 -1.9293752e-11 -2.9708995 0 Loop time of 6.70282 on 1 procs for 1008 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 = -2.97087362348 -2.97089949852 -2.97089949852 Force two-norm initial, final = 0.0108634 4.91731e-14 Force max component initial, final = 0.01051 2.6578e-14 Final line search alpha, max atom move = 1 2.6578e-14 Iterations, force evaluations = 1008 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5012 | 6.5012 | 6.5012 | 0.0 | 96.99 Neigh | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 0.04 Comm | 0.050981 | 0.050981 | 0.050981 | 0.0 | 0.76 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.02 Other | | 0.1468 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186221 -2.9716889 -2.9716889 -3.1019375 0.81633808 -0.057604564 -10.064546 -2.9716889 0 186300 -2.9717354 -2.9717354 -0.15386791 -0.38385936 -0.035667011 -0.042077366 -2.9717354 0 186400 -2.9717355 -2.9717355 0.0098133518 0.00409299 0.010910442 0.014436623 -2.9717355 0 186500 -2.9717355 -2.9717355 -1.1280534e-05 -7.126995e-05 6.0538053e-05 -2.3109706e-05 -2.9717355 0 186553 -2.9717355 -2.9717355 -2.9785418e-05 -3.8373471e-05 -1.2725131e-05 -3.8257652e-05 -2.9717355 0 Loop time of 2.17639 on 1 procs for 332 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 = -2.97168890654 -2.97173551813 -2.97173551813 Force two-norm initial, final = 0.014334 7.97869e-08 Force max component initial, final = 0.0138616 5.28348e-08 Final line search alpha, max atom move = 1 5.28348e-08 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1106 | 2.1106 | 2.1106 | 0.0 | 96.98 Neigh | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.10 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 0.76 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Other | | 0.04684 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186553 -2.9727317 -2.9727317 -3.9800372 0.87966973 -0.16074423 -12.659037 -2.9727317 0 186600 -2.972804 -2.972804 -0.029100766 0.16946053 0.0028000775 -0.25956291 -2.972804 0 186700 -2.972806 -2.972806 0.016558735 0.013296264 0.0085047619 0.02787518 -2.972806 0 186800 -2.972806 -2.972806 -0.00020750766 -0.0004248015 -0.0004013586 0.00020363712 -2.972806 0 186900 -2.972806 -2.972806 -8.6902072e-06 -5.7151425e-06 -5.287969e-06 -1.506751e-05 -2.972806 0 186908 -2.972806 -2.972806 6.2478788e-09 -1.6329804e-07 1.5009716e-07 3.1944518e-08 -2.972806 0 Loop time of 2.47455 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97273168059 -2.97280599623 -2.97280599623 Force two-norm initial, final = 0.018008 8.03514e-09 Force max component initial, final = 0.0174301 1.81358e-09 Final line search alpha, max atom move = 0.5 9.06789e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3992 | 2.3992 | 2.3992 | 0.0 | 96.95 Neigh | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.10 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 0.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.02 Other | | 0.05348 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186908 -2.9740138 -2.9740138 -4.8027754 0.90844086 -0.22796484 -15.088802 -2.9740138 0 187000 -2.9741201 -2.9741201 0.11619116 0.38901917 -0.27820194 0.23775626 -2.9741201 0 187100 -2.9741217 -2.9741217 0.031231397 0.0095645674 0.027670416 0.056459207 -2.9741217 0 187200 -2.9741217 -2.9741217 0.025578589 0.026517869 0.031017158 0.019200741 -2.9741217 0 187300 -2.9741217 -2.9741217 -0.007609439 -0.007663389 -0.0092782758 -0.0058866521 -2.9741217 0 187400 -2.9741217 -2.9741217 -9.3331181e-05 -0.00072454499 -0.00056316319 0.0010077146 -2.9741217 0 187500 -2.9741217 -2.9741217 0.00011983172 0.00014853497 0.00011989433 9.1065842e-05 -2.9741217 0 187600 -2.9741217 -2.9741217 3.0017826e-07 1.3843567e-06 1.8783535e-06 -2.3621754e-06 -2.9741217 0 187614 -2.9741217 -2.9741217 -1.4418516e-09 -5.4015144e-09 4.0435229e-09 -2.9675634e-09 -2.9741217 0 Loop time of 4.61517 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97401376411 -2.97412174157 -2.97412174157 Force two-norm initial, final = 0.0214564 3.09941e-10 Force max component initial, final = 0.0207685 7.28279e-11 Final line search alpha, max atom move = 0.5 3.64139e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 96.99 Neigh | 0.002815 | 0.002815 | 0.002815 | 0.0 | 0.06 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 0.76 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.02 Other | | 0.1002 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187614 -2.9755439 -2.9755439 -5.5761279 0.86296052 -0.19437888 -17.396965 -2.9755439 0 187700 -2.9756896 -2.9756896 -0.17055999 0.036624282 -0.26590387 -0.28240039 -2.9756896 0 187800 -2.9756904 -2.9756904 0.038324392 0.21068836 -0.086733535 -0.0089816479 -2.9756904 0 187900 -2.9756907 -2.9756907 0.084174284 0.069794296 0.051019704 0.13170885 -2.9756907 0 188000 -2.9756907 -2.9756907 -0.064214292 -0.016109346 -0.090849632 -0.085683898 -2.9756907 0 188100 -2.9756908 -2.9756908 -0.002269568 0.0054000307 -0.0082676961 -0.0039410387 -2.9756908 0 188200 -2.9756908 -2.9756908 -0.0035232968 0.0029428041 -0.0092920535 -0.004220641 -2.9756908 0 188300 -2.9756908 -2.9756908 -0.0022865199 -0.0016855806 -0.003559249 -0.0016147301 -2.9756908 0 188328 -2.9756908 -2.9756908 2.7900917e-05 4.3995259e-05 2.0316525e-05 1.9390966e-05 -2.9756908 0 Loop time of 4.80182 on 1 procs for 714 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97554385083 -2.97569076163 -2.97569076163 Force two-norm initial, final = 0.024729 6.83667e-07 Force max component initial, final = 0.0239356 1.22765e-07 Final line search alpha, max atom move = 0.5 6.13823e-08 Iterations, force evaluations = 714 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6547 | 4.6547 | 4.6547 | 0.0 | 96.94 Neigh | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.07 Comm | 0.036454 | 0.036454 | 0.036454 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.02 Other | | 0.1062 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188328 -2.9773238 -2.9773238 -6.2729531 0.7404881 -0.088252029 -19.471095 -2.9773238 0 188400 -2.9775079 -2.9775079 0.32699047 -0.5580976 0.47613371 1.0629353 -2.9775079 0 188500 -2.9775124 -2.9775124 0.07706418 0.075286584 0.13682219 0.019083772 -2.9775124 0 188600 -2.9775125 -2.9775125 -0.0077166212 0.025555392 -0.012010389 -0.036694866 -2.9775125 0 188700 -2.9775125 -2.9775125 -0.030485227 -0.058889386 -0.023402599 -0.0091636973 -2.9775125 0 188800 -2.9775125 -2.9775125 0.0076055272 -0.00052906057 0.011043534 0.012302108 -2.9775125 0 188900 -2.9775125 -2.9775125 -0.00641326 -0.0063125597 -0.0066158291 -0.0063113913 -2.9775125 0 189000 -2.9775125 -2.9775125 0.0013457985 0.0027743471 0.00072338476 0.00053966378 -2.9775125 0 189100 -2.9775125 -2.9775125 -0.00047093904 -6.9296507e-06 -0.00082518716 -0.00058070033 -2.9775125 0 189200 -2.9775125 -2.9775125 -1.5520604e-06 -1.5689779e-06 -1.915906e-06 -1.1712974e-06 -2.9775125 0 189205 -2.9775125 -2.9775125 4.6335523e-07 1.538845e-07 5.7637354e-07 6.5980765e-07 -2.9775125 0 Loop time of 5.78663 on 1 procs for 877 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97732382477 -2.97751252817 -2.97751252817 Force two-norm initial, final = 0.0276718 2.75836e-09 Force max component initial, final = 0.0267766 9.07387e-10 Final line search alpha, max atom move = 0.5 4.53693e-10 Iterations, force evaluations = 877 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6105 | 5.6105 | 5.6105 | 0.0 | 96.96 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.07 Comm | 0.044266 | 0.044266 | 0.044266 | 0.0 | 0.76 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.02 Other | | 0.1264 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189205 -2.9793396 -2.9793396 -7.0952486 0.27847144 -0.12978555 -21.434432 -2.9793396 0 189300 -2.979563 -2.979563 0.44661446 0.12425729 1.5091352 -0.29354911 -2.979563 0 189400 -2.9795697 -2.9795697 -0.034124648 -0.0037263898 -0.22842252 0.12977497 -2.9795697 0 189500 -2.9795702 -2.9795702 -0.052052971 -0.17923894 0.044938745 -0.021858717 -2.9795702 0 189600 -2.9795703 -2.9795703 0.00038514916 -0.011620824 0.0065627223 0.0062135488 -2.9795703 0 189700 -2.9795703 -2.9795703 0.010676946 0.0010815695 0.011625494 0.019323775 -2.9795703 0 189800 -2.9795703 -2.9795703 8.4988317e-05 -0.00013864902 0.00014767457 0.0002459394 -2.9795703 0 189900 -2.9795703 -2.9795703 -1.3784439e-07 5.2870226e-07 -3.3062128e-06 2.3639774e-06 -2.9795703 0 189934 -2.9795703 -2.9795703 -8.4197454e-06 -6.7141794e-06 -1.3843028e-05 -4.7020288e-06 -2.9795703 0 Loop time of 4.76807 on 1 procs for 729 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 = -2.97933958248 -2.97957028667 -2.97957028667 Force two-norm initial, final = 0.0304351 2.21462e-08 Force max component initial, final = 0.0294611 1.90172e-08 Final line search alpha, max atom move = 1 1.90172e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6235 | 4.6235 | 4.6235 | 0.0 | 96.97 Neigh | 0.0034311 | 0.0034311 | 0.0034311 | 0.0 | 0.07 Comm | 0.036475 | 0.036475 | 0.036475 | 0.0 | 0.76 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189934 -2.9815472 -2.9815472 -7.4589418 -0.2233366 0.15287348 -22.306362 -2.9815472 0 190000 -2.9818022 -2.9818022 0.046691674 0.44861674 -0.046768289 -0.26177343 -2.9818022 0 190100 -2.9818067 -2.9818067 0.025862762 0.03194089 -0.025998567 0.071645962 -2.9818067 0 190200 -2.9818068 -2.9818068 0.0023796517 0.022576004 0.0018276454 -0.017264695 -2.9818068 0 190300 -2.9818068 -2.9818068 -0.001353669 0.0013762953 -0.0056383294 0.00020102719 -2.9818068 0 190400 -2.9818068 -2.9818068 0.0056262284 0.01199569 -0.00034070704 0.0052237025 -2.9818068 0 190500 -2.9818068 -2.9818068 0.0023082417 0.0019555259 0.0045173942 0.00045180513 -2.9818068 0 190600 -2.9818068 -2.9818068 0.0017152654 -0.00038468778 0.0017570644 0.0037734197 -2.9818068 0 190700 -2.9818068 -2.9818068 0.00033298965 0.0004154714 -0.00039410057 0.00097759813 -2.9818068 0 190800 -2.9818068 -2.9818068 -1.666066e-05 3.2575963e-05 -0.00012823995 4.5682008e-05 -2.9818068 0 190900 -2.9818068 -2.9818068 -7.2525576e-06 -7.7936771e-06 -1.0497655e-05 -3.4663407e-06 -2.9818068 0 190989 -2.9818068 -2.9818068 -3.8344465e-07 -1.475516e-07 -4.1841083e-08 -9.6094127e-07 -2.9818068 0 Loop time of 7.15101 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98154720669 -2.98180678904 -2.98180678904 Force two-norm initial, final = 0.0317033 1.71839e-09 Force max component initial, final = 0.0306419 1.32011e-09 Final line search alpha, max atom move = 0.5 6.60053e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.931 | 6.931 | 6.931 | 0.0 | 96.92 Neigh | 0.0083916 | 0.0083916 | 0.0083916 | 0.0 | 0.12 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 0.76 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.02 Other | | 0.1558 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190989 -2.9838445 -2.9838445 -7.6257646 -0.97713292 0.49238103 -22.392542 -2.9838445 0 191000 -2.9840433 -2.9840433 -5.6079594 -11.751815 -1.7505489 -3.3215139 -2.9840433 0 191100 -2.9841086 -2.9841086 -0.13303844 0.082464673 0.17269423 -0.65427422 -2.9841086 0 191200 -2.9841089 -2.9841089 -0.011924043 -0.057313712 -0.068062192 0.089603773 -2.9841089 0 191300 -2.9841089 -2.9841089 0.0027128016 -0.0034926097 0.00752762 0.0041033946 -2.9841089 0 191400 -2.9841089 -2.9841089 -1.873902e-05 0.00017868985 -0.0003691521 0.00013424519 -2.9841089 0 191500 -2.9841089 -2.9841089 -2.8203567e-05 -0.00011240864 9.7353182e-05 -6.9555241e-05 -2.9841089 0 191577 -2.9841089 -2.9841089 5.0715642e-06 1.3115484e-05 -4.1986531e-07 2.5190742e-06 -2.9841089 0 Loop time of 3.92508 on 1 procs for 588 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 = -2.9838445323 -2.98410889853 -2.98410889853 Force two-norm initial, final = 0.0318662 1.87994e-08 Force max component initial, final = 0.030742 1.79933e-08 Final line search alpha, max atom move = 1 1.79933e-08 Iterations, force evaluations = 588 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8011 | 3.8011 | 3.8011 | 0.0 | 96.84 Neigh | 0.0070121 | 0.0070121 | 0.0070121 | 0.0 | 0.18 Comm | 0.030276 | 0.030276 | 0.030276 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.03 Other | | 0.08556 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191577 -2.986053 -2.986053 -7.1955815 -1.9708719 1.0451957 -20.661068 -2.986053 0 191600 -2.9862517 -2.9862517 -1.9559388 -1.7084666 -1.8451488 -2.3142011 -2.9862517 0 191700 -2.9862795 -2.9862795 0.010720405 0.31929578 -0.31744204 0.030307481 -2.9862795 0 191800 -2.9862806 -2.9862806 0.011336831 -0.080919767 -0.17155102 0.28648128 -2.9862806 0 191900 -2.9862813 -2.9862813 -0.11973134 -0.15460428 -0.034832472 -0.16975727 -2.9862813 0 192000 -2.9862818 -2.9862818 0.024775475 0.0047631842 0.0048061558 0.064757084 -2.9862818 0 192100 -2.9862818 -2.9862818 0.017212235 0.011809255 0.026558753 0.013268698 -2.9862818 0 192200 -2.9862818 -2.9862818 0.00016750586 0.012816366 -0.0036060775 -0.0087077708 -2.9862818 0 192300 -2.9862818 -2.9862818 -0.00022951933 9.9903923e-05 8.8810308e-05 -0.00087727221 -2.9862818 0 192400 -2.9862818 -2.9862818 -0.00022990165 -0.0001707073 -0.00011773316 -0.00040126448 -2.9862818 0 192500 -2.9862818 -2.9862818 -4.0905558e-05 -3.7305776e-05 -3.6047534e-05 -4.9363364e-05 -2.9862818 0 192600 -2.9862818 -2.9862818 -5.4954581e-05 -6.2254329e-05 -7.0702304e-05 -3.1907111e-05 -2.9862818 0 192632 -2.9862818 -2.9862818 3.6049328e-07 -1.5311981e-06 -2.9515998e-06 5.5642777e-06 -2.9862818 0 Loop time of 6.97764 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98605295582 -2.98628181751 -2.98628181751 Force two-norm initial, final = 0.0295521 1.25011e-08 Force max component initial, final = 0.0283486 7.63536e-09 Final line search alpha, max atom move = 0.5 3.81768e-09 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7652 | 6.7652 | 6.7652 | 0.0 | 96.96 Neigh | 0.0043907 | 0.0043907 | 0.0043907 | 0.0 | 0.06 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.76 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.1538 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192632 -2.9879101 -2.9879101 -5.9994839 -3.0142103 1.888763 -16.873004 -2.9879101 0 192700 -2.9880524 -2.9880524 0.13895736 -0.98233911 0.87220344 0.52700776 -2.9880524 0 192800 -2.9880603 -2.9880603 -0.13011293 -0.54199393 0.25400346 -0.10234831 -2.9880603 0 192900 -2.9880616 -2.9880616 0.10459258 0.031482856 0.19089011 0.091404775 -2.9880616 0 193000 -2.9880617 -2.9880617 0.007286873 -0.0030420491 0.0060301746 0.018872493 -2.9880617 0 193100 -2.9880617 -2.9880617 0.010999576 0.021458121 0.0068822511 0.0046583558 -2.9880617 0 193200 -2.9880617 -2.9880617 0.0012413391 -0.00097351182 0.0017400572 0.0029574721 -2.9880617 0 193300 -2.9880617 -2.9880617 0.0016202688 0.0060859023 -0.001167172 -5.7923887e-05 -2.9880617 0 193338 -2.9880617 -2.9880617 -1.1603139e-07 4.4162059e-06 -6.3817358e-06 1.6174358e-06 -2.9880617 0 Loop time of 4.75941 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98791005322 -2.98806171208 -2.98806171208 Force two-norm initial, final = 0.0245026 2.16159e-07 Force max component initial, final = 0.0231391 6.74555e-08 Final line search alpha, max atom move = 0.5 3.37278e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6152 | 4.6152 | 4.6152 | 0.0 | 96.97 Neigh | 0.0039282 | 0.0039282 | 0.0039282 | 0.0 | 0.08 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.1034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193338 -2.9891198 -2.9891198 -3.7650412 -3.8431928 3.0609211 -10.512852 -2.9891198 0 193400 -2.9891773 -2.9891773 -0.44949651 -0.63295158 -1.1315499 0.41601198 -2.9891773 0 193500 -2.989179 -2.989179 0.00079609113 0.027051403 -0.0064394782 -0.018223651 -2.989179 0 193600 -2.989179 -2.989179 -0.0013182984 0.0020506692 -0.0076894048 0.0016838405 -2.989179 0 193693 -2.989179 -2.989179 1.6897259e-07 2.5050926e-06 3.2782799e-07 -2.3260028e-06 -2.989179 0 Loop time of 2.3476 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98911976447 -2.98917899481 -2.98917899481 Force two-norm initial, final = 0.0164272 4.20937e-07 Force max component initial, final = 0.0144111 1.2033e-07 Final line search alpha, max atom move = 0.5 6.01651e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 96.89 Neigh | 0.0036178 | 0.0036178 | 0.0036178 | 0.0 | 0.15 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.76 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.05107 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193693 -2.9894903 -2.9894903 -1.2073004 -4.6598744 4.045174 -3.0072007 -2.9894903 0 193700 -2.9894945 -2.9894945 0.35392094 0.41735505 0.24578052 0.39862726 -2.9894945 0 193800 -2.9894959 -2.9894959 0.0041019029 0.0059172991 -0.045933423 0.052321833 -2.9894959 0 193900 -2.9894959 -2.9894959 -0.012568778 -0.019940529 -0.03184065 0.014074847 -2.9894959 0 194000 -2.9894959 -2.9894959 -0.00070351396 -0.00099267022 -0.0007160758 -0.00040179586 -2.9894959 0 194046 -2.9894959 -2.9894959 1.0322607e-05 3.9668219e-05 8.7416325e-05 -9.6116722e-05 -2.9894959 0 Loop time of 2.31713 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98949031241 -2.98949594095 -2.98949594095 Force two-norm initial, final = 0.00947993 2.60562e-07 Force max component initial, final = 0.00638625 1.31727e-07 Final line search alpha, max atom move = 0.5 6.58636e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2488 | 2.2488 | 2.2488 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 0.76 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.02 Other | | 0.05032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194046 -2.9890749 -2.9890749 1.3830718 -4.8105604 4.7464573 4.2133185 -2.9890749 0 194100 -2.9890849 -2.9890849 -0.014772282 -0.0045654584 -0.14607851 0.10632712 -2.9890849 0 194200 -2.9890851 -2.9890851 -0.0024410857 -0.0040719894 -0.0019264098 -0.001324858 -2.9890851 0 194300 -2.9890851 -2.9890851 -0.00040394076 0.00023469664 -0.0003889354 -0.0010575835 -2.9890851 0 194353 -2.9890851 -2.9890851 -0.00014651371 -3.6108513e-05 -0.0004027025 -7.3010046e-07 -2.9890851 0 Loop time of 2.13942 on 1 procs for 307 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 = -2.98907486049 -2.98908506078 -2.98908506078 Force two-norm initial, final = 0.0110411 5.55572e-07 Force max component initial, final = 0.00659228 5.51793e-07 Final line search alpha, max atom move = 1 5.51793e-07 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0782 | 2.0782 | 2.0782 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 0.71 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Other | | 0.04555 | | | 2.13 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194353 -2.9880436 -2.9880436 3.7654574 0.75252807 0.18489779 10.358946 -2.9880436 0 194400 -2.9880909 -2.9880909 0.47236902 0.92346666 0.31072272 0.18291769 -2.9880909 0 194500 -2.9880929 -2.9880929 -0.16424247 -0.32031592 0.024253736 -0.19666523 -2.9880929 0 194600 -2.9880933 -2.9880933 0.0063045841 -0.1449072 0.045991473 0.11782948 -2.9880933 0 194700 -2.9880934 -2.9880934 0.066015118 0.038767031 0.12310318 0.036175143 -2.9880934 0 194800 -2.9880935 -2.9880935 0.013017983 0.020371306 0.0056419369 0.013040705 -2.9880935 0 194900 -2.9880935 -2.9880935 -0.00060834816 -0.0026531525 0.0012035122 -0.00037540414 -2.9880935 0 195000 -2.9880935 -2.9880935 -0.00019026796 0.00065915151 -0.00095253484 -0.00027742055 -2.9880935 0 195063 -2.9880935 -2.9880935 2.4234822e-05 -3.9106947e-05 8.3535223e-05 2.8276191e-05 -2.9880935 0 Loop time of 4.80018 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98804355713 -2.9880934811 -2.9880934811 Force two-norm initial, final = 0.0147974 3.59601e-07 Force max component initial, final = 0.0141968 1.14514e-07 Final line search alpha, max atom move = 0.5 5.72571e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6564 | 4.6564 | 4.6564 | 0.0 | 97.01 Neigh | 0.00405 | 0.00405 | 0.00405 | 0.0 | 0.08 Comm | 0.035457 | 0.035457 | 0.035457 | 0.0 | 0.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.02 Other | | 0.1034 | | | 2.15 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195063 -2.9869703 -2.9869703 4.0572414 -3.8847227 4.5010931 11.555354 -2.9869703 0 195100 -2.9870272 -2.9870272 0.45808714 -0.14817963 0.069836477 1.4526046 -2.9870272 0 195200 -2.9870311 -2.9870311 -0.0059575315 -0.012613485 -0.010762759 0.0055036489 -2.9870311 0 195300 -2.9870312 -2.9870312 -0.018008934 0.00044065756 -0.0016678716 -0.052799589 -2.9870312 0 195400 -2.9870312 -2.9870312 0.0003173749 0.000390459 0.00037119078 0.00019047492 -2.9870312 0 195500 -2.9870312 -2.9870312 -8.6079768e-05 -0.00030484083 -2.3753997e-05 7.035552e-05 -2.9870312 0 195600 -2.9870312 -2.9870312 0.00016435769 7.8987849e-05 0.00019884535 0.00021523986 -2.9870312 0 195700 -2.9870312 -2.9870312 -1.1526754e-06 -9.4048729e-06 8.3489709e-06 -2.4021242e-06 -2.9870312 0 195800 -2.9870312 -2.9870312 4.0759974e-08 7.2422769e-08 8.387599e-08 -3.4018838e-08 -2.9870312 0 195900 -2.9870312 -2.9870312 5.531976e-09 4.2033505e-10 5.6354419e-09 1.0540151e-08 -2.9870312 0 195930 -2.9870312 -2.9870312 1.9247997e-10 1.6056133e-10 -6.8926338e-11 4.8580492e-10 -2.9870312 0 Loop time of 5.82653 on 1 procs for 867 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 = -2.98697028076 -2.98703116426 -2.98703116426 Force two-norm initial, final = 0.018359 8.5552e-13 Force max component initial, final = 0.01584 6.65895e-13 Final line search alpha, max atom move = 1 6.65895e-13 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6501 | 5.6501 | 5.6501 | 0.0 | 96.97 Neigh | 0.0039523 | 0.0039523 | 0.0039523 | 0.0 | 0.07 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 0.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.02 Other | | 0.1264 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195930 -2.9857165 -2.9857165 4.8513542 -3.4553798 4.2207332 13.788709 -2.9857165 0 196000 -2.9857976 -2.9857976 -0.081740759 0.01323414 -0.19073933 -0.067717087 -2.9857976 0 196100 -2.9857987 -2.9857987 -0.03698391 -0.095923169 0.0065273898 -0.021555951 -2.9857987 0 196200 -2.9857988 -2.9857988 -0.0046789297 0.0097891011 0.0037745898 -0.02760048 -2.9857988 0 196300 -2.9857988 -2.9857988 -0.00072407054 -0.00021920649 0.0010145726 -0.0029675777 -2.9857988 0 196400 -2.9857988 -2.9857988 -0.00010018251 -0.00013650617 -2.8456561e-05 -0.00013558481 -2.9857988 0 196500 -2.9857988 -2.9857988 -0.00014519754 -0.00019269442 -0.00024528073 2.382536e-06 -2.9857988 0 196600 -2.9857988 -2.9857988 1.3582854e-06 7.0865776e-06 -1.69457e-05 1.3933978e-05 -2.9857988 0 196636 -2.9857988 -2.9857988 4.3417469e-09 1.2391169e-08 -3.9158332e-07 3.922174e-07 -2.9857988 0 Loop time of 4.69361 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98571645776 -2.98579877213 -2.98579877213 Force two-norm initial, final = 0.0209863 4.38821e-09 Force max component initial, final = 0.018906 9.65735e-10 Final line search alpha, max atom move = 0.5 4.82867e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5519 | 4.5519 | 4.5519 | 0.0 | 96.98 Neigh | 0.0039132 | 0.0039132 | 0.0039132 | 0.0 | 0.08 Comm | 0.035354 | 0.035354 | 0.035354 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1016 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196636 -2.9845022 -2.9845022 4.6762867 -2.9964836 3.6961315 13.329212 -2.9845022 0 196700 -2.9845807 -2.9845807 0.22217675 -0.49519503 0.51346668 0.64825861 -2.9845807 0 196800 -2.9845818 -2.9845818 -0.020783369 -0.055197869 -0.0026775531 -0.0044746832 -2.9845818 0 196900 -2.9845818 -2.9845818 -0.0066651441 -0.0053575755 -0.0034344174 -0.01120344 -2.9845818 0 197000 -2.9845818 -2.9845818 1.5712376e-05 1.4351018e-05 3.6687572e-06 2.9117353e-05 -2.9845818 0 197100 -2.9845818 -2.9845818 0.00018225341 4.8993554e-05 -1.1982833e-05 0.00050974952 -2.9845818 0 197200 -2.9845818 -2.9845818 -6.4625634e-05 -7.338245e-05 -0.00011664631 -3.8481374e-06 -2.9845818 0 197300 -2.9845818 -2.9845818 3.1902893e-05 3.307419e-05 1.5089438e-05 4.7545051e-05 -2.9845818 0 197400 -2.9845818 -2.9845818 1.4744554e-06 -4.5754676e-06 3.789338e-06 5.2094959e-06 -2.9845818 0 197500 -2.9845818 -2.9845818 -7.6551919e-08 -1.5176917e-08 -9.831276e-08 -1.1616608e-07 -2.9845818 0 197600 -2.9845818 -2.9845818 -2.4782662e-09 -5.8386977e-10 -9.0179106e-09 2.1669816e-09 -2.9845818 0 197665 -2.9845818 -2.9845818 -1.073974e-10 1.3371676e-11 -2.4813722e-10 -8.7426651e-11 -2.9845818 0 Loop time of 6.85001 on 1 procs for 1029 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 = -2.98450216731 -2.98458180972 -2.98458180972 Force two-norm initial, final = 0.0200793 4.66613e-13 Force max component initial, final = 0.0182812 3.40399e-13 Final line search alpha, max atom move = 1 3.40399e-13 Iterations, force evaluations = 1029 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.643 | 6.643 | 6.643 | 0.0 | 96.98 Neigh | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 0.06 Comm | 0.052163 | 0.052163 | 0.052163 | 0.0 | 0.76 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.01 Other | | 0.1494 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197665 -2.983433 -2.983433 4.108185 -2.5120004 2.9813966 11.855159 -2.983433 0 197700 -2.9834926 -2.9834926 1.1771786 0.80325663 1.356622 1.3716573 -2.9834926 0 197800 -2.9834954 -2.9834954 0.1332664 0.013603427 0.1668657 0.21933006 -2.9834954 0 197900 -2.9834959 -2.9834959 0.085743939 0.035873863 0.20808856 0.013269395 -2.9834959 0 198000 -2.9834962 -2.9834962 -0.10065863 -0.12418269 -0.13624353 -0.041549685 -2.9834962 0 198100 -2.9834963 -2.9834963 -0.0070057541 -0.016829399 -0.011168034 0.0069801704 -2.9834963 0 198200 -2.9834963 -2.9834963 -0.0079285082 -0.0071366963 -0.012151696 -0.0044971322 -2.9834963 0 198300 -2.9834963 -2.9834963 -0.00048360334 -0.00059510231 -0.00035838031 -0.00049732742 -2.9834963 0 198400 -2.9834963 -2.9834963 -0.0008557219 -0.0007320599 -0.00073981548 -0.0010952903 -2.9834963 0 198500 -2.9834963 -2.9834963 0.00023684263 -6.4722237e-05 0.0004688085 0.00030644163 -2.9834963 0 198600 -2.9834963 -2.9834963 -1.0186303e-05 -1.6239366e-05 -2.2303377e-05 7.9838342e-06 -2.9834963 0 198700 -2.9834963 -2.9834963 1.1803044e-06 7.6161094e-06 -6.2492655e-06 2.1740693e-06 -2.9834963 0 Loop time of 6.95505 on 1 procs for 1035 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 = -2.9834330241 -2.98349626751 -2.98349626751 Force two-norm initial, final = 0.017719 1.39999e-08 Force max component initial, final = 0.0162643 1.04523e-08 Final line search alpha, max atom move = 1 1.04523e-08 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7463 | 6.7463 | 6.7463 | 0.0 | 97.00 Neigh | 0.0035498 | 0.0035498 | 0.0035498 | 0.0 | 0.05 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.76 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.02 Other | | 0.1508 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198700 -2.9825691 -2.9825691 3.4024029 -1.8333337 2.342331 9.6982115 -2.9825691 0 198800 -2.9826107 -2.9826107 0.28687473 0.20363135 0.41070904 0.24628379 -2.9826107 0 198900 -2.9826114 -2.9826114 -0.027903855 -0.026625024 -0.019487387 -0.037599153 -2.9826114 0 199000 -2.9826114 -2.9826114 0.0096147188 0.0093265309 0.0023257161 0.017191909 -2.9826114 0 199100 -2.9826114 -2.9826114 -0.0010192524 0.0041313713 -0.0081080528 0.00091892434 -2.9826114 0 199200 -2.9826114 -2.9826114 -0.0039185237 -0.0056131549 -0.0021952011 -0.0039472151 -2.9826114 0 199300 -2.9826114 -2.9826114 0.00019765979 0.0015797843 -0.00092377436 -6.3030569e-05 -2.9826114 0 199397 -2.9826114 -2.9826114 0.00020017056 0.00018844914 0.00022515752 0.00018690502 -2.9826114 0 Loop time of 4.72877 on 1 procs for 697 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 = -2.98256906516 -2.98261139868 -2.98261139868 Force two-norm initial, final = 0.0144069 5.38508e-07 Force max component initial, final = 0.0133087 3.09038e-07 Final line search alpha, max atom move = 1 3.09038e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5846 | 4.5846 | 4.5846 | 0.0 | 96.95 Neigh | 0.0044329 | 0.0044329 | 0.0044329 | 0.0 | 0.09 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 0.75 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1033 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199397 -2.9819349 -2.9819349 2.543807 -1.3473954 1.6748724 7.303944 -2.9819349 0 199400 -2.9819376 -2.9819376 2.9004088 1.77971 0.58516567 6.3363506 -2.9819376 0 199500 -2.9819582 -2.9819582 0.067901394 -0.11009469 0.2699276 0.043871268 -2.9819582 0 199600 -2.9819583 -2.9819583 -0.0034206793 -0.0058421006 -0.0065810605 0.0021611233 -2.9819583 0 199700 -2.9819583 -2.9819583 -0.00025843178 0.0054591662 -0.0050522128 -0.0011822488 -2.9819583 0 199800 -2.9819583 -2.9819583 -3.8766689e-05 5.8344248e-05 -2.4453954e-05 -0.00015019036 -2.9819583 0 199812 -2.9819583 -2.9819583 -7.7340323e-06 -9.2296808e-05 -2.1964571e-05 9.1059282e-05 -2.9819583 0 Loop time of 2.81398 on 1 procs for 415 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 = -2.98193486799 -2.98195827868 -2.98195827868 Force two-norm initial, final = 0.0107993 2.48926e-07 Force max component initial, final = 0.0100253 1.26711e-07 Final line search alpha, max atom move = 1 1.26711e-07 Iterations, force evaluations = 415 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7265 | 2.7265 | 2.7265 | 0.0 | 96.89 Neigh | 0.0038726 | 0.0038726 | 0.0038726 | 0.0 | 0.14 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.02 Other | | 0.06181 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199812 -2.9815444 -2.9815444 1.5864325 -0.78495788 1.0153401 4.5289152 -2.9815444 0 199900 -2.9815534 -2.9815534 0.24329369 0.38656796 0.19931642 0.1439967 -2.9815534 0 200000 -2.9815535 -2.9815535 -0.0095895932 -0.0064903423 -0.019318393 -0.0029600441 -2.9815535 0 200100 -2.9815535 -2.9815535 0.008638479 0.0089066701 0.010082981 0.006925786 -2.9815535 0 200200 -2.9815535 -2.9815535 0.00073904264 0.0011710517 0.00026062466 0.00078545153 -2.9815535 0 200300 -2.9815535 -2.9815535 -0.0013235791 -0.0024771107 -0.00099736757 -0.00049625914 -2.9815535 0 200400 -2.9815535 -2.9815535 0.00026694661 0.00017990856 0.00036863395 0.00025229731 -2.9815535 0 200500 -2.9815535 -2.9815535 -7.5879292e-05 -2.6116453e-05 -0.00010932436 -9.2197059e-05 -2.9815535 0 200516 -2.9815535 -2.9815535 6.0298746e-07 -1.5329135e-06 2.7722245e-06 5.6965141e-07 -2.9815535 0 Loop time of 4.69648 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9815444326 -2.98155349821 -2.98155349821 Force two-norm initial, final = 0.00667588 9.50565e-09 Force max component initial, final = 0.00621736 3.80612e-09 Final line search alpha, max atom move = 0.5 1.90306e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5572 | 4.5572 | 4.5572 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.75 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.1031 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200516 -2.9814031 -2.9814031 0.57823902 -0.40140798 0.42152997 1.7145951 -2.9814031 0 200600 -2.9814044 -2.9814044 -0.019255975 -0.026291478 -0.048944165 0.017467716 -2.9814044 0 200700 -2.9814044 -2.9814044 -0.00028580421 -0.0012005397 -0.00077059874 0.0011137258 -2.9814044 0 200800 -2.9814044 -2.9814044 -3.002919e-05 -2.1405396e-05 -0.0001353544 6.6672222e-05 -2.9814044 0 200840 -2.9814044 -2.9814044 -3.5473535e-05 3.3735487e-05 7.3142943e-05 -0.00021329904 -2.9814044 0 Loop time of 2.16056 on 1 procs for 324 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 = -2.98140309767 -2.98140437204 -2.98140437204 Force two-norm initial, final = 0.00256189 3.17929e-07 Force max component initial, final = 0.00235407 2.9285e-07 Final line search alpha, max atom move = 1 2.9285e-07 Iterations, force evaluations = 324 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0984 | 2.0984 | 2.0984 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 0.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Other | | 0.04599 | | | 2.13 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: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200840 -2.981512 -2.981512 -0.34378212 0.27163217 -0.18173535 -1.1212432 -2.981512 0 200900 -2.9815125 -2.9815125 -0.035268471 -0.038722453 0.024822909 -0.091905869 -2.9815125 0 201000 -2.9815126 -2.9815126 0.009388839 -0.012772163 -0.0068231044 0.047761784 -2.9815126 0 201100 -2.9815126 -2.9815126 -8.216115e-05 0.0064381721 -0.00036272047 -0.006321935 -2.9815126 0 201200 -2.9815126 -2.9815126 -0.00062750937 0.0063538033 -0.0047458341 -0.0034904973 -2.9815126 0 201297 -2.9815126 -2.9815126 -2.6501715e-05 -0.00013136162 3.6491546e-06 4.8207316e-05 -2.9815126 0 Loop time of 3.07716 on 1 procs for 457 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98151198373 -2.98151256103 -2.98151256103 Force two-norm initial, final = 0.00165656 2.4918e-07 Force max component initial, final = 0.00153948 1.80356e-07 Final line search alpha, max atom move = 0.5 9.0178e-08 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9865 | 2.9865 | 2.9865 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 0.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.02 Other | | 0.06713 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201297 -2.9818701 -2.9818701 -1.3435476 0.7633092 -0.87780376 -3.9161483 -2.9818701 0 201300 -2.9818713 -2.9818713 1.437574 -2.2966203 3.2840584 3.325284 -2.9818713 0 201400 -2.981877 -2.981877 0.0034072932 -0.00039447834 -0.012280172 0.02289653 -2.981877 0 201500 -2.981877 -2.981877 0.00080336919 0.012863449 0.0042199789 -0.014673321 -2.981877 0 201600 -2.981877 -2.981877 -0.00079141166 -0.0019387874 -0.00150705 0.0010716024 -2.981877 0 201651 -2.981877 -2.981877 -4.2983726e-05 -0.00018572947 -6.7696427e-06 6.3547931e-05 -2.981877 0 Loop time of 2.34102 on 1 procs for 354 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98187006935 -2.98187703049 -2.98187703049 Force two-norm initial, final = 0.00578662 3.13559e-07 Force max component initial, final = 0.0053768 2.54974e-07 Final line search alpha, max atom move = 0.5 1.27487e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 0.76 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Other | | 0.05109 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201651 -2.982473 -2.982473 -2.2376507 1.1078831 -1.460499 -6.3603362 -2.982473 0 201700 -2.9824919 -2.9824919 0.46983164 0.74853747 -0.15879228 0.81974971 -2.9824919 0 201800 -2.9824926 -2.9824926 -0.010513093 -0.021116811 -0.0055342532 -0.0048882152 -2.9824926 0 201900 -2.9824926 -2.9824926 -0.00014361631 -0.00056213231 0.0002268162 -9.5532811e-05 -2.9824926 0 201997 -2.9824926 -2.9824926 6.8696564e-06 -1.9935156e-05 1.7834975e-05 2.2709149e-05 -2.9824926 0 Loop time of 2.31902 on 1 procs for 346 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 = -2.98247303033 -2.98249261179 -2.98249261179 Force two-norm initial, final = 0.00939304 5.91693e-08 Force max component initial, final = 0.0087318 3.11767e-08 Final line search alpha, max atom move = 1 3.11767e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2467 | 2.2467 | 2.2467 | 0.0 | 96.88 Neigh | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.08 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Other | | 0.05266 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 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 : 201997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201997 -2.9833077 -2.9833077 -2.9750394 1.6521045 -2.0161655 -8.5610573 -2.9833077 0 202000 -2.9833123 -2.9833123 2.5857915 -4.2857609 4.3580066 7.6851287 -2.9833123 0 202100 -2.9833434 -2.9833434 0.27569592 0.41849655 -0.33947403 0.74806524 -2.9833434 0 202200 -2.9833442 -2.9833442 0.029643186 0.045056161 0.017271704 0.026601695 -2.9833442 0 202300 -2.9833442 -2.9833442 0.010195732 0.0054498192 0.0070410934 0.018096284 -2.9833442 0 202400 -2.9833442 -2.9833442 0.00058378007 -0.00029446906 0.00043070584 0.0016151034 -2.9833442 0 202500 -2.9833442 -2.9833442 0.00015655551 0.00038263054 4.8577343e-06 8.2178253e-05 -2.9833442 0 202529 -2.9833442 -2.9833442 -6.4534452e-06 1.8845963e-06 -1.1837935e-05 -9.4069971e-06 -2.9833442 0 Loop time of 3.56449 on 1 procs for 532 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98330773493 -2.98334421948 -2.98334421948 Force two-norm initial, final = 0.0127042 3.34932e-08 Force max component initial, final = 0.0117512 1.62462e-08 Final line search alpha, max atom move = 1 1.62462e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.457 | 3.457 | 3.457 | 0.0 | 96.99 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.05 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 0.77 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.02 Other | | 0.07752 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 202529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202529 -2.9843454 -2.9843454 -3.7201018 2.1055303 -2.6110179 -10.654818 -2.9843454 0 202600 -2.9843982 -2.9843982 -0.77906643 -0.76416345 -0.96489745 -0.60813839 -2.9843982 0 202700 -2.9844009 -2.9844009 0.089431898 -0.098573927 -0.049310372 0.41617999 -2.9844009 0 202800 -2.9844013 -2.9844013 0.1314587 0.22349307 0.096386636 0.074496379 -2.9844013 0 202900 -2.9844015 -2.9844015 -0.0022425143 -0.0060725879 -0.011340048 0.010685093 -2.9844015 0 203000 -2.9844015 -2.9844015 0.0033294223 0.0031703467 0.00098098147 0.0058369388 -2.9844015 0 203100 -2.9844015 -2.9844015 0.00014157736 0.00034015954 0.00049357038 -0.00040899785 -2.9844015 0 203200 -2.9844015 -2.9844015 -3.0090311e-05 -3.4459335e-05 -2.2607514e-05 -3.3204085e-05 -2.9844015 0 203233 -2.9844015 -2.9844015 4.3071388e-07 1.7617392e-08 1.26614e-08 1.2618628e-06 -2.9844015 0 Loop time of 4.69301 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98434538777 -2.98440147743 -2.98440147743 Force two-norm initial, final = 0.0158378 2.93064e-09 Force max component initial, final = 0.0146221 1.73177e-09 Final line search alpha, max atom move = 0.5 8.65886e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5513 | 4.5513 | 4.5513 | 0.0 | 96.98 Neigh | 0.0035181 | 0.0035181 | 0.0035181 | 0.0 | 0.07 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.02 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203233 -2.9855343 -2.9855343 -4.2450303 2.4770351 -3.1999235 -12.012202 -2.9855343 0 203300 -2.9856021 -2.9856021 -0.08202273 -0.69322941 0.19553865 0.25162257 -2.9856021 0 203400 -2.9856057 -2.9856057 0.32849411 0.2243329 0.57156975 0.18957967 -2.9856057 0 203500 -2.9856062 -2.9856062 0.036352553 0.15658398 -0.020556962 -0.026969361 -2.9856062 0 203600 -2.9856064 -2.9856064 -0.002629152 0.0017268647 -0.010304933 0.00069061244 -2.9856064 0 203700 -2.9856064 -2.9856064 0.0099967387 -0.014697992 0.01994471 0.024743498 -2.9856064 0 203800 -2.9856064 -2.9856064 -0.00136321 -0.0015537395 -0.0012945682 -0.0012413223 -2.9856064 0 203900 -2.9856064 -2.9856064 0.0001921273 0.0010084146 0.00012882367 -0.00056085636 -2.9856064 0 203940 -2.9856064 -2.9856064 3.7671597e-06 2.9341302e-06 1.0652833e-05 -2.2854838e-06 -2.9856064 0 Loop time of 4.73089 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98553429828 -2.98560639366 -2.98560639366 Force two-norm initial, final = 0.0179623 1.89575e-07 Force max component initial, final = 0.0164806 3.39463e-08 Final line search alpha, max atom move = 0.5 1.69732e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5878 | 4.5878 | 4.5878 | 0.0 | 96.98 Neigh | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.08 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203940 -2.9867772 -2.9867772 -4.3177264 3.0374744 -3.6260474 -12.364606 -2.9867772 0 204000 -2.9868479 -2.9868479 -0.035796693 -0.96935184 0.15867731 0.70328445 -2.9868479 0 204100 -2.9868531 -2.9868531 -0.1768758 -0.2462036 0.18075567 -0.46517948 -2.9868531 0 204200 -2.9868539 -2.9868539 -0.0015058246 0.10008334 0.011556025 -0.11615683 -2.9868539 0 204300 -2.986854 -2.986854 0.0016653975 0.0036462998 -0.0028750651 0.0042249577 -2.986854 0 204400 -2.986854 -2.986854 0.0019089139 0.021770098 0.00058301799 -0.016626374 -2.986854 0 204500 -2.986854 -2.986854 -0.00022757642 -0.00014895728 -0.00027350036 -0.00026027163 -2.986854 0 204600 -2.986854 -2.986854 7.6665916e-06 -1.5420124e-05 1.192247e-05 2.6497428e-05 -2.986854 0 204646 -2.986854 -2.986854 1.6169759e-10 6.050555e-09 -3.0324468e-08 2.4759006e-08 -2.986854 0 Loop time of 4.80721 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98677718562 -2.98685399834 -2.98685399834 Force two-norm initial, final = 0.0187387 2.35935e-09 Force max component initial, final = 0.0169591 5.36618e-10 Final line search alpha, max atom move = 0.5 2.68309e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6584 | 4.6584 | 4.6584 | 0.0 | 96.90 Neigh | 0.006453 | 0.006453 | 0.006453 | 0.0 | 0.13 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 0.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1053 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204646 -2.9879089 -2.9879089 -3.7905405 3.4892816 -3.9863768 -10.874526 -2.9879089 0 204700 -2.9879681 -2.9879681 0.3056689 0.68963069 0.38435935 -0.15698334 -2.9879681 0 204800 -2.9879701 -2.9879701 -0.16270718 -0.21325244 -0.30284064 0.027971548 -2.9879701 0 204900 -2.9879704 -2.9879704 0.12322986 0.21288124 0.11319838 0.043609953 -2.9879704 0 205000 -2.9879705 -2.9879705 0.00022503502 -0.00068508328 0.0015130073 -0.00015281896 -2.9879705 0 205100 -2.9879705 -2.9879705 -0.0018163451 0.0071947956 0.0079389592 -0.02058279 -2.9879705 0 205200 -2.9879705 -2.9879705 -0.0052305192 -0.005124734 -0.0059426624 -0.0046241613 -2.9879705 0 205300 -2.9879705 -2.9879705 2.3727989e-05 -0.0017079357 -0.0036952605 0.0054743801 -2.9879705 0 205400 -2.9879705 -2.9879705 0.0018323829 -0.00094612742 0.00077418272 0.0056690934 -2.9879705 0 205500 -2.9879705 -2.9879705 1.0214584e-05 1.3058119e-06 1.4236847e-06 2.7914255e-05 -2.9879705 0 205543 -2.9879705 -2.9879705 -1.1508457e-08 2.8754522e-07 -2.0790129e-07 -1.141693e-07 -2.9879705 0 Loop time of 5.98721 on 1 procs for 897 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98790891134 -2.98797050187 -2.98797050187 Force two-norm initial, final = 0.017101 1.3469e-08 Force max component initial, final = 0.014911 2.59091e-09 Final line search alpha, max atom move = 0.5 1.29545e-09 Iterations, force evaluations = 897 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8102 | 5.8102 | 5.8102 | 0.0 | 97.04 Neigh | 0.0043111 | 0.0043111 | 0.0043111 | 0.0 | 0.07 Comm | 0.043934 | 0.043934 | 0.043934 | 0.0 | 0.73 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.02 Other | | 0.1276 | | | 2.13 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: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205543 -2.9886851 -2.9886851 -2.6145894 3.7932831 -4.1000655 -7.5369858 -2.9886851 0 205600 -2.9887139 -2.9887139 -0.10510869 -0.66253007 -0.45790885 0.80511285 -2.9887139 0 205700 -2.9887142 -2.9887142 0.0030018212 -0.028865043 0.025813474 0.012057033 -2.9887142 0 205800 -2.9887142 -2.9887142 -0.0004985169 -0.00038899116 7.1420144e-05 -0.0011779797 -2.9887142 0 205900 -2.9887142 -2.9887142 9.5178386e-05 8.1033302e-05 0.00021347046 -8.9686012e-06 -2.9887142 0 205903 -2.9887142 -2.9887142 -2.3794551e-07 -8.3169934e-08 -8.865793e-07 2.5591269e-07 -2.9887142 0 Loop time of 2.36504 on 1 procs for 360 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98868511817 -2.98871420186 -2.98871420186 Force two-norm initial, final = 0.0131709 4.69165e-08 Force max component initial, final = 0.0103321 1.25073e-08 Final line search alpha, max atom move = 0.5 6.25363e-09 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2908 | 2.2908 | 2.2908 | 0.0 | 96.86 Neigh | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 0.17 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.05177 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205903 -2.9888249 -2.9888249 -0.33997534 4.0733947 -3.8248259 -1.2684948 -2.9888249 0 206000 -2.9888267 -2.9888267 -0.012620554 -0.027056147 -0.010709206 -9.6309786e-05 -2.9888267 0 206089 -2.9888267 -2.9888267 0.0011309433 0.0018134701 0.00096129907 0.00061806073 -2.9888267 0 Loop time of 1.23611 on 1 procs for 186 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 = -2.98882486669 -2.98882666449 -2.98882666449 Force two-norm initial, final = 0.00786888 3.05255e-06 Force max component initial, final = 0.00558308 2.48506e-06 Final line search alpha, max atom move = 1 2.48506e-06 Iterations, force evaluations = 186 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092456 | 0.0092456 | 0.0092456 | 0.0 | 0.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.04 Other | | 0.02715 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206089 -2.988125 -2.988125 2.5562894 3.9471717 -3.1728013 6.8944978 -2.988125 0 206100 -2.988144 -2.988144 -0.25945805 -0.35988446 -0.27139008 -0.14709963 -2.988144 0 206200 -2.9881479 -2.9881479 -0.0085498899 -0.048108289 0.011327667 0.011130953 -2.9881479 0 206300 -2.9881479 -2.9881479 0.0013317945 -0.003574545 0.009985849 -0.0024159205 -2.9881479 0 206400 -2.9881479 -2.9881479 -0.00056855971 -0.00023352816 -0.003056458 0.001584307 -2.9881479 0 206444 -2.9881479 -2.9881479 -2.5722231e-07 1.6859174e-07 -4.4716355e-07 -4.9309511e-07 -2.9881479 0 Loop time of 2.35774 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98812498132 -2.98814790437 -2.98814790437 Force two-norm initial, final = 0.0120261 4.87842e-08 Force max component initial, final = 0.00944954 8.92117e-09 Final line search alpha, max atom move = 0.5 4.46058e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2864 | 2.2864 | 2.2864 | 0.0 | 96.97 Neigh | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.09 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 0.75 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Other | | 0.051 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 206444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206444 -2.9866159 -2.9866159 5.5858798 3.4810614 -2.2345129 15.511091 -2.9866159 0 206500 -2.9867181 -2.9867181 -0.83172295 -0.19173448 -0.68662809 -1.6168063 -2.9867181 0 206600 -2.9867222 -2.9867222 0.19100576 0.36462745 0.18562584 0.022763978 -2.9867222 0 206700 -2.9867225 -2.9867225 0.010069968 0.0020793549 -0.037594092 0.065724643 -2.9867225 0 206800 -2.9867226 -2.9867226 0.0053141068 -0.0020272779 -0.0010249021 0.0189945 -2.9867226 0 206900 -2.9867226 -2.9867226 -0.0040081873 -0.0083729233 -0.011613364 0.0079617253 -2.9867226 0 207000 -2.9867226 -2.9867226 -0.0024962723 -0.0031534056 -0.0030951113 -0.0012402999 -2.9867226 0 207100 -2.9867226 -2.9867226 -0.00064215036 -0.00053061494 -0.00040462273 -0.00099121341 -2.9867226 0 207179 -2.9867226 -2.9867226 -0.00064971677 -0.00028930959 -0.00093817752 -0.00072166319 -2.9867226 0 Loop time of 4.81706 on 1 procs for 735 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 = -2.98661586855 -2.98672258165 -2.98672258165 Force two-norm initial, final = 0.0228003 1.67683e-06 Force max component initial, final = 0.0212626 1.28658e-06 Final line search alpha, max atom move = 1 1.28658e-06 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6688 | 4.6688 | 4.6688 | 0.0 | 96.92 Neigh | 0.0057266 | 0.0057266 | 0.0057266 | 0.0 | 0.12 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.77 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.1046 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207179 -2.984568 -2.984568 7.7663353 2.4164023 -1.3458984 22.228502 -2.984568 0 207200 -2.9847575 -2.9847575 -0.15847962 -1.0264795 1.1125716 -0.56153099 -2.9847575 0 207300 -2.9847757 -2.9847757 0.065613496 0.072166257 0.073951333 0.050722899 -2.9847757 0 207400 -2.9847758 -2.9847758 0.013064504 0.0098227602 0.0092722035 0.020098547 -2.9847758 0 207500 -2.9847759 -2.9847759 0.00031700789 -2.8803834e-05 -0.00014316993 0.0011229974 -2.9847759 0 207537 -2.9847759 -2.9847759 5.2716771e-05 8.1485329e-05 1.4246647e-05 6.2418337e-05 -2.9847759 0 Loop time of 2.41034 on 1 procs for 358 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98456802236 -2.9847758527 -2.9847758527 Force two-norm initial, final = 0.0318719 2.14434e-07 Force max component initial, final = 0.0304807 1.11795e-07 Final line search alpha, max atom move = 0.5 5.58977e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3313 | 2.3313 | 2.3313 | 0.0 | 96.72 Neigh | 0.0068059 | 0.0068059 | 0.0068059 | 0.0 | 0.28 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.02 Other | | 0.05297 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207537 -2.9823078 -2.9823078 9.0481607 1.4740035 -0.58158555 26.252064 -2.9823078 0 207600 -2.9825822 -2.9825822 -0.047149409 0.015194801 0.18400134 -0.34064437 -2.9825822 0 207700 -2.9825836 -2.9825836 0.018874385 0.024369548 0.010987891 0.021265715 -2.9825836 0 207800 -2.9825836 -2.9825836 0.00028304865 -0.00046512514 0.0025687664 -0.0012544954 -2.9825836 0 207900 -2.9825836 -2.9825836 -0.0015987063 -0.0022213507 1.3430035e-05 -0.0025881983 -2.9825836 0 208000 -2.9825836 -2.9825836 2.1353007e-05 -5.2798082e-05 0.00010948624 7.3708592e-06 -2.9825836 0 208003 -2.9825836 -2.9825836 1.4098431e-05 2.6674639e-05 -1.1331043e-06 1.6753759e-05 -2.9825836 0 Loop time of 3.10261 on 1 procs for 466 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98230777892 -2.98258361006 -2.98258361006 Force two-norm initial, final = 0.0374076 6.61014e-08 Force max component initial, final = 0.0360143 3.66179e-08 Final line search alpha, max atom move = 0.5 1.83089e-08 Iterations, force evaluations = 466 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0036 | 3.0036 | 3.0036 | 0.0 | 96.81 Neigh | 0.00807 | 0.00807 | 0.00807 | 0.0 | 0.26 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 0.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.02 Other | | 0.06666 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 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 : 208003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208003 -2.980085 -2.980085 9.1639472 0.35153848 -0.12719131 27.267495 -2.980085 0 208100 -2.9803666 -2.9803666 -0.96176812 -0.51968765 -2.1505273 -0.21508942 -2.9803666 0 208200 -2.9803753 -2.9803753 -0.25639218 -0.014371435 -0.41677591 -0.33802919 -2.9803753 0 208300 -2.9803757 -2.9803757 -0.0087419289 -0.044929601 0.061926406 -0.043222592 -2.9803757 0 208400 -2.9803758 -2.9803758 -0.021636824 -0.013916182 -0.014065456 -0.036928835 -2.9803758 0 208500 -2.9803758 -2.9803758 -0.006619198 -0.019974613 -0.02383618 0.023953198 -2.9803758 0 208600 -2.9803758 -2.9803758 0.00053690064 0.0005489105 0.00040169002 0.00066010142 -2.9803758 0 208700 -2.9803758 -2.9803758 -3.4197586e-07 3.6667591e-06 1.6453021e-06 -6.3379887e-06 -2.9803758 0 208800 -2.9803758 -2.9803758 -1.6840114e-06 -2.5524369e-06 2.5724735e-06 -5.0720708e-06 -2.9803758 0 208900 -2.9803758 -2.9803758 -2.2401649e-09 -2.2868029e-08 4.8678693e-08 -3.2531159e-08 -2.9803758 0 209000 -2.9803758 -2.9803758 1.6689244e-10 3.172984e-10 -1.9451378e-10 3.778927e-10 -2.9803758 0 209012 -2.9803758 -2.9803758 3.64916e-09 2.3326599e-09 6.6988887e-09 1.9159315e-09 -2.9803758 0 Loop time of 6.66062 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 = -2.98008499201 -2.98037580589 -2.98037580589 Force two-norm initial, final = 0.0387796 1.01135e-11 Force max component initial, final = 0.0374276 9.19973e-12 Final line search alpha, max atom move = 1 9.19973e-12 Iterations, force evaluations = 1009 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4595 | 6.4595 | 6.4595 | 0.0 | 96.98 Neigh | 0.0055172 | 0.0055172 | 0.0055172 | 0.0 | 0.08 Comm | 0.050585 | 0.050585 | 0.050585 | 0.0 | 0.76 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.02 Other | | 0.1438 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209012 -2.9780327 -2.9780327 8.591369 -0.576528 0.11652754 26.234107 -2.9780327 0 209100 -2.9782986 -2.9782986 0.090443052 0.1805755 0.015467324 0.07528633 -2.9782986 0 209200 -2.9782989 -2.9782989 -0.0014333025 -0.0076562922 -0.016007979 0.019364364 -2.9782989 0 209300 -2.9782989 -2.9782989 -0.0072931959 0.003551905 0.024568819 -0.050000312 -2.9782989 0 209400 -2.9782989 -2.9782989 0.0043840409 0.0072825566 0.008765109 -0.0028955428 -2.9782989 0 209500 -2.9782989 -2.9782989 -3.0256673e-05 -1.6104856e-05 -1.8156728e-05 -5.6508434e-05 -2.9782989 0 209600 -2.9782989 -2.9782989 -6.37083e-05 -9.8647699e-05 -0.00012155659 2.9079392e-05 -2.9782989 0 209700 -2.9782989 -2.9782989 8.5018539e-07 6.6151613e-07 4.6229385e-07 1.4267462e-06 -2.9782989 0 209800 -2.9782989 -2.9782989 1.2250677e-07 8.8497193e-08 1.1925827e-07 1.5976485e-07 -2.9782989 0 209900 -2.9782989 -2.9782989 3.5136629e-08 2.8266367e-08 3.9313612e-08 3.7829907e-08 -2.9782989 0 210000 -2.9782989 -2.9782989 1.1285878e-09 1.2104835e-09 1.170462e-09 1.004818e-09 -2.9782989 0 210028 -2.9782989 -2.9782989 -8.3936876e-10 -8.7027703e-10 -4.7985873e-10 -1.1679705e-09 -2.9782989 0 Loop time of 6.78858 on 1 procs for 1016 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 = -2.97803273881 -2.97829892589 -2.97829892589 Force two-norm initial, final = 0.0373048 2.1235e-12 Force max component initial, final = 0.0360298 1.60401e-12 Final line search alpha, max atom move = 1 1.60401e-12 Iterations, force evaluations = 1016 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5843 | 6.5843 | 6.5843 | 0.0 | 96.99 Neigh | 0.005636 | 0.005636 | 0.005636 | 0.0 | 0.08 Comm | 0.050481 | 0.050481 | 0.050481 | 0.0 | 0.74 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.02 Other | | 0.1468 | | | 2.16 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210028 -2.9762102 -2.9762102 7.916012 -0.72844673 0.23223307 24.24425 -2.9762102 0 210100 -2.9764327 -2.9764327 -0.1025537 0.25766168 -0.099276654 -0.46604612 -2.9764327 0 210200 -2.9764334 -2.9764334 -0.0098459019 -0.072662804 0.084235377 -0.041110279 -2.9764334 0 210300 -2.9764338 -2.9764338 -0.001487135 -0.061711035 0.063904208 -0.0066545778 -2.9764338 0 210400 -2.9764341 -2.9764341 -0.017171343 -0.11144259 -0.16022469 0.22015325 -2.9764341 0 210500 -2.9764341 -2.9764341 -0.011294284 0.0011512211 -0.0014429433 -0.03359113 -2.9764341 0 210600 -2.9764341 -2.9764341 0.00030080474 0.0002631026 0.00025871666 0.00038059496 -2.9764341 0 210700 -2.9764341 -2.9764341 -3.9866601e-06 -1.1046899e-05 5.9840242e-07 -1.5114835e-06 -2.9764341 0 210735 -2.9764341 -2.9764341 -5.4047006e-09 -5.7583795e-08 -1.6538706e-08 5.7908399e-08 -2.9764341 0 Loop time of 4.74968 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97621015746 -2.97643409136 -2.97643409136 Force two-norm initial, final = 0.0344547 5.14225e-09 Force max component initial, final = 0.0333157 1.06562e-09 Final line search alpha, max atom move = 0.5 5.32812e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6025 | 4.6025 | 4.6025 | 0.0 | 96.90 Neigh | 0.0069742 | 0.0069742 | 0.0069742 | 0.0 | 0.15 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210735 -2.9746387 -2.9746387 6.8310524 -1.1092123 0.28816818 21.314201 -2.9746387 0 210800 -2.9748044 -2.9748044 0.26072062 0.54203088 -0.54294283 0.7830738 -2.9748044 0 210900 -2.9748117 -2.9748117 -0.023310753 -0.28493569 0.70799064 -0.49298722 -2.9748117 0 211000 -2.9748129 -2.9748129 -0.032072321 -0.015247928 -0.13422752 0.05325849 -2.9748129 0 211100 -2.974813 -2.974813 0.068188329 0.11004055 -0.0028938397 0.097418272 -2.974813 0 211200 -2.974813 -2.974813 0.0059774412 -0.0072399408 0.013249889 0.011922375 -2.974813 0 211300 -2.974813 -2.974813 -5.808244e-05 -0.0002295932 0.00024087454 -0.00018552865 -2.974813 0 211400 -2.974813 -2.974813 -4.9860452e-05 -1.3895025e-05 -4.0536111e-05 -9.5150219e-05 -2.974813 0 211500 -2.974813 -2.974813 4.0706327e-07 -1.8737427e-06 -1.0697694e-06 4.1647019e-06 -2.974813 0 211600 -2.974813 -2.974813 -1.0780062e-07 -1.6454888e-07 -8.3875697e-08 -7.497727e-08 -2.974813 0 211700 -2.974813 -2.974813 -1.6943167e-09 2.3581191e-09 -2.1482196e-09 -5.2928497e-09 -2.974813 0 211791 -2.974813 -2.974813 -1.6419849e-11 2.3522597e-10 -4.5814566e-10 1.7366014e-10 -2.974813 0 Loop time of 7.10409 on 1 procs for 1056 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97463874234 -2.97481301564 -2.97481301564 Force two-norm initial, final = 0.0303144 8.78387e-13 Force max component initial, final = 0.029305 6.30175e-13 Final line search alpha, max atom move = 0.5 3.15088e-13 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8889 | 6.8889 | 6.8889 | 0.0 | 96.97 Neigh | 0.0052392 | 0.0052392 | 0.0052392 | 0.0 | 0.07 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 0.77 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.1543 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211791 -2.9733138 -2.9733138 5.7898131 -1.1855365 0.32056063 18.234415 -2.9733138 0 211800 -2.9734143 -2.9734143 -0.31444592 5.9793614 -6.034239 -0.88846017 -2.9734143 0 211900 -2.9734417 -2.9734417 -0.23479237 -0.15760354 -0.29237947 -0.25439411 -2.9734417 0 212000 -2.973442 -2.973442 -0.030558969 -0.014772354 -0.011285674 -0.065618878 -2.973442 0 212100 -2.973442 -2.973442 -0.006713089 -0.0049624825 -0.0036702309 -0.011506554 -2.973442 0 212200 -2.973442 -2.973442 0.0023282056 0.0010991134 0.0029962463 0.0028892571 -2.973442 0 212226 -2.973442 -2.973442 0.0006836805 0.0007723315 8.4119458e-05 0.0011945906 -2.973442 0 Loop time of 2.89826 on 1 procs for 435 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 = -2.97331375558 -2.97344198624 -2.97344198624 Force two-norm initial, final = 0.0259454 2.006e-06 Force max component initial, final = 0.0250826 1.64323e-06 Final line search alpha, max atom move = 1 1.64323e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8063 | 2.8063 | 2.8063 | 0.0 | 96.83 Neigh | 0.0063138 | 0.0063138 | 0.0063138 | 0.0 | 0.22 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Other | | 0.06289 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212226 -2.972229 -2.972229 4.7015346 -1.2051283 0.28022125 15.029511 -2.972229 0 212300 -2.9723149 -2.9723149 0.31012149 -0.56135356 0.99834507 0.49337296 -2.9723149 0 212400 -2.9723171 -2.9723171 0.017476643 -0.044441605 0.16258425 -0.065712712 -2.9723171 0 212500 -2.9723171 -2.9723171 0.00028927842 0.017834766 -0.0030986832 -0.013868247 -2.9723171 0 212600 -2.9723171 -2.9723171 -5.0254618e-06 -0.0003630504 0.00016346973 0.00018450429 -2.9723171 0 212700 -2.9723171 -2.9723171 3.4569204e-06 -0.00019141144 9.2082446e-05 0.00010969975 -2.9723171 0 212720 -2.9723171 -2.9723171 3.1686052e-06 -0.00018767291 8.9278456e-05 0.00010790027 -2.9723171 0 Loop time of 3.17372 on 1 procs for 494 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97222899623 -2.9723171147 -2.9723171147 Force two-norm initial, final = 0.0214044 5.8753e-07 Force max component initial, final = 0.0206827 2.58366e-07 Final line search alpha, max atom move = 0.5 1.29183e-07 Iterations, force evaluations = 494 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0741 | 3.0741 | 3.0741 | 0.0 | 96.86 Neigh | 0.0057387 | 0.0057387 | 0.0057387 | 0.0 | 0.18 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 0.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.02 Other | | 0.06911 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212720 -2.971373 -2.971373 3.703755 -0.98533172 0.19154235 11.905054 -2.971373 0 212800 -2.9714288 -2.9714288 -0.0087734316 -0.040253766 0.021412477 -0.0074790063 -2.9714288 0 212900 -2.971429 -2.971429 -0.013349305 -0.033906894 -0.0098251306 0.0036841097 -2.971429 0 213000 -2.971429 -2.971429 -0.00022838988 -0.00056842034 -7.2087999e-05 -4.4661294e-05 -2.971429 0 213075 -2.971429 -2.971429 -1.4931416e-08 -2.249118e-07 9.3732262e-08 8.6385294e-08 -2.971429 0 Loop time of 2.38159 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97137303471 -2.97142896753 -2.97142896753 Force two-norm initial, final = 0.0169533 2.75632e-08 Force max component initial, final = 0.0163888 5.45224e-09 Final line search alpha, max atom move = 0.5 2.72612e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3083 | 2.3083 | 2.3083 | 0.0 | 96.92 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.15 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 0.76 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Other | | 0.05126 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213075 -2.9707376 -2.9707376 2.6219873 -0.952039 0.10822234 8.7097786 -2.9707376 0 213100 -2.9707639 -2.9707639 -0.47743333 -0.050162111 -0.92389571 -0.45824217 -2.9707639 0 213200 -2.9707679 -2.9707679 0.10827892 -0.13332033 0.2135691 0.24458798 -2.9707679 0 213300 -2.9707685 -2.9707685 0.00022922703 -0.0021372757 0.066672403 -0.063847446 -2.9707685 0 213400 -2.9707685 -2.9707685 0.00032134439 0.036396977 -0.023274817 -0.012158127 -2.9707685 0 213500 -2.9707685 -2.9707685 -0.010139774 0.0023785674 0.007829595 -0.040627485 -2.9707685 0 213600 -2.9707685 -2.9707685 -0.0046412578 -0.0060819129 -0.0036926983 -0.0041491623 -2.9707685 0 213700 -2.9707685 -2.9707685 -1.5935495e-05 2.5288164e-06 -7.051717e-05 2.0181869e-05 -2.9707685 0 213791 -2.9707685 -2.9707685 -9.9605531e-09 6.6749159e-09 -4.3527153e-08 6.9705774e-09 -2.9707685 0 Loop time of 4.72811 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97073762972 -2.97076849601 -2.97076849601 Force two-norm initial, final = 0.0124396 1.00016e-09 Force max component initial, final = 0.0119936 2.20254e-10 Final line search alpha, max atom move = 0.5 1.10127e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5846 | 4.5846 | 4.5846 | 0.0 | 96.97 Neigh | 0.0040669 | 0.0040669 | 0.0040669 | 0.0 | 0.09 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 0.77 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.1022 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213791 -2.9703139 -2.9703139 1.8396246 -0.491154 0.12484873 5.8851791 -2.9703139 0 213800 -2.9703248 -2.9703248 -1.4768951 -1.8474189 -3.4885816 0.90531504 -2.9703248 0 213900 -2.970328 -2.970328 0.032915761 0.053577351 0.028795933 0.016373999 -2.970328 0 214000 -2.970328 -2.970328 0.00029739957 -0.00023069599 0.00030614498 0.00081674971 -2.970328 0 214100 -2.970328 -2.970328 -0.0001658178 -0.00018617013 -0.00022853634 -8.2746933e-05 -2.970328 0 214147 -2.970328 -2.970328 1.8269012e-08 7.2722508e-08 -1.9334173e-07 1.7542626e-07 -2.970328 0 Loop time of 2.40174 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97031394584 -2.97032801486 -2.97032801486 Force two-norm initial, final = 0.0083803 1.05137e-08 Force max component initial, final = 0.00810575 2.11816e-09 Final line search alpha, max atom move = 0.5 1.05908e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3276 | 2.3276 | 2.3276 | 0.0 | 96.91 Neigh | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 0.11 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.78 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.05241 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214147 -2.9700976 -2.9700976 1.0035164 -0.20927298 0.099483288 3.120339 -2.9700976 0 214200 -2.9701014 -2.9701014 0.018728954 0.01242202 0.014168578 0.029596263 -2.9701014 0 214300 -2.9701015 -2.9701015 -0.00081222905 -0.0011090899 -0.0014316933 0.00010409609 -2.9701015 0 214400 -2.9701015 -2.9701015 5.9489185e-05 -5.558197e-07 -0.00013914126 0.00031816464 -2.9701015 0 214465 -2.9701015 -2.9701015 -4.8152872e-05 -0.00017192923 1.8945159e-05 8.5254555e-06 -2.9701015 0 Loop time of 2.09522 on 1 procs for 318 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97009762759 -2.97010149054 -2.97010149054 Force two-norm initial, final = 0.00443182 2.70929e-07 Force max component initial, final = 0.00429833 2.36856e-07 Final line search alpha, max atom move = 0.5 1.18428e-07 Iterations, force evaluations = 318 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.034 | 2.034 | 2.034 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 0.73 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.02 Other | | 0.0453 | | | 2.16 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: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214465 -2.9700844 -2.9700844 0.054609031 -0.011013656 -0.0077180718 0.18255882 -2.9700844 0 214500 -2.9700845 -2.9700845 -9.9893088e-05 0.0015179271 0.00054527931 -0.0023628857 -2.9700845 0 214600 -2.9700845 -2.9700845 -0.00037920297 0.00026657822 -0.00031360076 -0.0010905864 -2.9700845 0 214700 -2.9700845 -2.9700845 -4.1423996e-06 -2.5300303e-06 -5.2151749e-06 -4.6819934e-06 -2.9700845 0 214800 -2.9700845 -2.9700845 -5.3898237e-08 -3.5409466e-08 -5.2740079e-08 -7.3545164e-08 -2.9700845 0 214900 -2.9700845 -2.9700845 1.1068398e-08 1.3132173e-08 3.2636641e-10 1.9746653e-08 -2.9700845 0 215000 -2.9700845 -2.9700845 -7.9770978e-11 -7.3514236e-11 -4.1666684e-11 -1.2413202e-10 -2.9700845 0 215001 -2.9700845 -2.9700845 3.8893893e-12 1.882075e-12 6.7021492e-12 3.0839436e-12 -2.9700845 0 Loop time of 3.53605 on 1 procs for 536 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 = -2.97008443612 -2.97008445749 -2.97008445749 Force two-norm initial, final = 0.000264918 6.91082e-14 Force max component initial, final = 0.000251499 1.8457e-14 Final line search alpha, max atom move = 1 1.8457e-14 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.432 | 3.432 | 3.432 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 0.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.02 Other | | 0.07656 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215001 -2.9702738 -2.9702738 -0.72526088 0.22850604 0.02976258 -2.4340512 -2.9702738 0 215100 -2.9702763 -2.9702763 0.0014010044 0.00059622695 -0.003105773 0.0067125594 -2.9702763 0 215200 -2.9702763 -2.9702763 -0.00092714024 -0.0010647518 -0.0017874448 7.0775942e-05 -2.9702763 0 215300 -2.9702763 -2.9702763 -2.0922367e-05 -1.8655902e-05 -7.4642223e-07 -4.3364778e-05 -2.9702763 0 215360 -2.9702763 -2.9702763 -5.7936928e-07 -1.2105955e-06 -1.7149093e-06 1.1873969e-06 -2.9702763 0 Loop time of 2.40487 on 1 procs for 359 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97027375071 -2.97027630692 -2.97027630692 Force two-norm initial, final = 0.00346948 4.11577e-09 Force max component initial, final = 0.00335325 2.36239e-09 Final line search alpha, max atom move = 0.5 1.18119e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3336 | 2.3336 | 2.3336 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 0.75 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.02 Other | | 0.05279 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215360 -2.9706685 -2.9706685 -1.5444819 0.50597571 -0.070776253 -5.068645 -2.9706685 0 215400 -2.9706794 -2.9706794 0.054703253 -0.046506088 0.024977717 0.18563813 -2.9706794 0 215500 -2.9706798 -2.9706798 0.00074653211 0.00047441363 -0.0011011801 0.0028663628 -2.9706798 0 215600 -2.9706798 -2.9706798 2.7688462e-06 -0.0001126308 1.5052541e-05 0.0001058848 -2.9706798 0 215658 -2.9706798 -2.9706798 -7.795281e-06 -2.0713078e-05 -1.1239004e-05 8.566239e-06 -2.9706798 0 Loop time of 1.96002 on 1 procs for 298 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97066853833 -2.97067980009 -2.97067980009 Force two-norm initial, final = 0.00722779 4.39684e-08 Force max component initial, final = 0.00698233 2.85293e-08 Final line search alpha, max atom move = 0.5 1.42646e-08 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.76 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Other | | 0.04288 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215658 -2.9712734 -2.9712734 -2.3900895 0.65527127 -0.14891584 -7.676624 -2.9712734 0 215700 -2.9712978 -2.9712978 -0.31327356 -0.27037235 -0.1980061 -0.47144222 -2.9712978 0 215800 -2.9712995 -2.9712995 0.30171901 0.45097576 0.16004689 0.29413438 -2.9712995 0 215900 -2.9712996 -2.9712996 -0.047120084 -0.0098833836 -0.05702052 -0.074456347 -2.9712996 0 216000 -2.9712996 -2.9712996 0.011400437 0.0025899915 0.0077868749 0.023824444 -2.9712996 0 216100 -2.9712996 -2.9712996 -0.01884247 -0.011169812 -0.0253706 -0.019986998 -2.9712996 0 216200 -2.9712996 -2.9712996 0.0020329497 4.1890235e-05 0.002069753 0.0039872058 -2.9712996 0 216241 -2.9712996 -2.9712996 0.001382026 0.0019080584 0.0007422248 0.0014957946 -2.9712996 0 Loop time of 4.015 on 1 procs for 583 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 = -2.97127336672 -2.97129962908 -2.97129962908 Force two-norm initial, final = 0.0109324 3.65206e-06 Force max component initial, final = 0.0105736 2.62752e-06 Final line search alpha, max atom move = 1 2.62752e-06 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.895 | 3.895 | 3.895 | 0.0 | 97.01 Neigh | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.04 Comm | 0.030263 | 0.030263 | 0.030263 | 0.0 | 0.75 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.02 Other | | 0.08724 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216241 -2.9720976 -2.9720976 -3.1419651 0.84297943 -0.13844934 -10.130425 -2.9720976 0 216300 -2.9721441 -2.9721441 0.21641125 0.42080299 0.20070893 0.027721849 -2.9721441 0 216400 -2.9721447 -2.9721447 -0.040979556 -0.059797384 -0.02736312 -0.035778165 -2.9721447 0 216500 -2.9721447 -2.9721447 0.057628128 0.080514786 0.019114314 0.073255284 -2.9721447 0 216600 -2.9721447 -2.9721447 2.718354e-05 -0.001883213 0.00026445658 0.0017003071 -2.9721447 0 216700 -2.9721447 -2.9721447 0.0079163726 0.0074389682 0.0077815015 0.0085286481 -2.9721447 0 216800 -2.9721447 -2.9721447 -0.00031927932 -8.2685445e-05 -0.00019707828 -0.00067807423 -2.9721447 0 216900 -2.9721447 -2.9721447 1.3827473e-05 -3.8595828e-06 -1.9964699e-05 6.5306702e-05 -2.9721447 0 216946 -2.9721447 -2.9721447 4.0039932e-07 -1.3469072e-05 1.1552269e-05 3.1180011e-06 -2.9721447 0 Loop time of 4.69388 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97209758025 -2.97214472928 -2.97214472928 Force two-norm initial, final = 0.0144305 2.77019e-08 Force max component initial, final = 0.0139505 1.85426e-08 Final line search alpha, max atom move = 0.5 9.27129e-09 Iterations, force evaluations = 705 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5543 | 4.5543 | 4.5543 | 0.0 | 97.03 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.04 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 0.76 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.1013 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216946 -2.9731504 -2.9731504 -4.002584 0.93178853 -0.24415897 -12.695381 -2.9731504 0 217000 -2.9732228 -2.9732228 0.15523179 0.076830209 0.43279034 -0.043925173 -2.9732228 0 217100 -2.9732252 -2.9732252 -0.024800016 -0.012718014 -0.029281518 -0.032400517 -2.9732252 0 217200 -2.9732252 -2.9732252 -0.00070579161 0.0079493876 -0.029597127 0.019530365 -2.9732252 0 217300 -2.9732252 -2.9732252 -0.00014483476 -0.00079343747 -3.1200116e-05 0.0003901333 -2.9732252 0 217400 -2.9732252 -2.9732252 -3.3292321e-05 -2.1886816e-05 4.7122478e-06 -8.2702395e-05 -2.9732252 0 217494 -2.9732252 -2.9732252 3.2029743e-06 3.5306523e-06 4.3901171e-06 1.6881534e-06 -2.9732252 0 Loop time of 3.67694 on 1 procs for 548 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 = -2.97315035491 -2.97322524968 -2.97322524968 Force two-norm initial, final = 0.0180672 1.03672e-08 Force max component initial, final = 0.0174779 6.04206e-09 Final line search alpha, max atom move = 1 6.04206e-09 Iterations, force evaluations = 548 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 96.98 Neigh | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.06 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 0.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.02 Other | | 0.08068 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217494 -2.974442 -2.974442 -4.8376937 0.9391163 -0.32937094 -15.122826 -2.974442 0 217500 -2.9745148 -2.9745148 -0.35648436 -0.4650081 -0.87469223 0.27024726 -2.9745148 0 217600 -2.9745505 -2.9745505 -0.013608168 -0.013972135 -0.02218839 -0.004663978 -2.9745505 0 217700 -2.9745505 -2.9745505 -0.005992685 -0.021384126 -0.0064420261 0.0098480966 -2.9745505 0 217800 -2.9745505 -2.9745505 0.0019698279 -0.0059166412 -0.00058710533 0.01241323 -2.9745505 0 217853 -2.9745505 -2.9745505 1.8761353e-06 0.00037014915 -8.1929312e-05 -0.00028259143 -2.9745505 0 Loop time of 2.39827 on 1 procs for 359 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97444201557 -2.97455052974 -2.97455052974 Force two-norm initial, final = 0.0215094 8.13391e-07 Force max component initial, final = 0.0208126 5.0918e-07 Final line search alpha, max atom move = 0.5 2.5459e-07 Iterations, force evaluations = 359 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3249 | 2.3249 | 2.3249 | 0.0 | 96.94 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.07 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Other | | 0.05311 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217853 -2.9759789 -2.9759789 -5.5969837 0.88280385 -0.30751862 -17.366236 -2.9759789 0 217900 -2.9761159 -2.9761159 0.25701187 -0.83423112 0.40259002 1.2026767 -2.9761159 0 218000 -2.9761234 -2.9761234 -0.10052145 -0.54791107 -0.24588976 0.49223649 -2.9761234 0 218100 -2.9761251 -2.9761251 0.034355746 0.09343369 0.060999322 -0.051365773 -2.9761251 0 218200 -2.9761255 -2.9761255 -0.084162307 -0.094542954 -0.060522452 -0.097421514 -2.9761255 0 218300 -2.9761256 -2.9761256 0.0049235295 0.011022742 0.00052776627 0.0032200799 -2.9761256 0 218400 -2.9761256 -2.9761256 -0.0016686748 -0.0027650856 -0.0020625701 -0.00017836874 -2.9761256 0 218446 -2.9761256 -2.9761256 -0.00035813386 -0.00053186677 -0.00029108605 -0.00025144875 -2.9761256 0 Loop time of 4.01585 on 1 procs for 593 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 = -2.97597892975 -2.9761255626 -2.9761255626 Force two-norm initial, final = 0.0246906 9.38855e-07 Force max component initial, final = 0.0238902 7.31283e-07 Final line search alpha, max atom move = 1 7.31283e-07 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8936 | 3.8936 | 3.8936 | 0.0 | 96.96 Neigh | 0.003907 | 0.003907 | 0.003907 | 0.0 | 0.10 Comm | 0.030121 | 0.030121 | 0.030121 | 0.0 | 0.75 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.02 Other | | 0.08743 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218446 -2.9777581 -2.9777581 -6.3015136 0.7194183 -0.24851701 -19.375442 -2.9777581 0 218500 -2.9779339 -2.9779339 0.42081497 0.99814445 0.032567278 0.23173318 -2.9779339 0 218600 -2.9779445 -2.9779445 -0.17913289 -0.25917259 -0.29541258 0.017186497 -2.9779445 0 218700 -2.9779449 -2.9779449 -0.01797021 0.054293283 -0.030902752 -0.077301162 -2.9779449 0 218800 -2.977945 -2.977945 -0.00044978121 0.00029739193 -0.00038558866 -0.0012611469 -2.977945 0 218900 -2.977945 -2.977945 -0.034826582 -0.027918433 -0.017732571 -0.058828742 -2.977945 0 219000 -2.977945 -2.977945 -0.00010052668 -7.5275863e-05 -0.0003024299 7.6125728e-05 -2.977945 0 219055 -2.977945 -2.977945 -0.00014878195 -0.00019512142 0.00028291 -0.00053413445 -2.977945 0 Loop time of 4.01671 on 1 procs for 609 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 = -2.97775807116 -2.97794501081 -2.97794501081 Force two-norm initial, final = 0.0275373 8.79993e-07 Force max component initial, final = 0.0266417 7.34464e-07 Final line search alpha, max atom move = 1 7.34464e-07 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8933 | 3.8933 | 3.8933 | 0.0 | 96.93 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 0.10 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.01 Other | | 0.08788 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219055 -2.9797588 -2.9797588 -6.9269485 0.41878137 -0.092703056 -21.106924 -2.9797588 0 219100 -2.9799726 -2.9799726 0.35441666 0.31057694 0.076900993 0.67577203 -2.9799726 0 219200 -2.9799833 -2.9799833 -0.030813746 -0.042417475 0.048666252 -0.098690014 -2.9799833 0 219300 -2.9799834 -2.9799834 0.009906131 0.015507804 0.0074186342 0.0067919551 -2.9799834 0 219400 -2.9799834 -2.9799834 -9.3418697e-05 -9.0512945e-05 -0.00031882503 0.00012908189 -2.9799834 0 219500 -2.9799834 -2.9799834 -1.1421331e-05 -5.0245658e-05 6.9156728e-05 -5.3175063e-05 -2.9799834 0 219535 -2.9799834 -2.9799834 2.0266555e-05 -1.0395339e-05 2.5761349e-05 4.5433655e-05 -2.9799834 0 Loop time of 3.22632 on 1 procs for 480 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 = -2.97975875298 -2.9799833573 -2.9799833573 Force two-norm initial, final = 0.0299783 7.98809e-08 Force max component initial, final = 0.0290073 6.24423e-08 Final line search alpha, max atom move = 1 6.24423e-08 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1262 | 3.1262 | 3.1262 | 0.0 | 96.90 Neigh | 0.0042191 | 0.0042191 | 0.0042191 | 0.0 | 0.13 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 0.76 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.00 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.02 Other | | 0.07061 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219535 -2.9819233 -2.9819233 -7.3286411 -0.14961499 -0.039977151 -21.796331 -2.9819233 0 219600 -2.9821605 -2.9821605 -0.4694104 0.28677348 -0.52862158 -1.1663831 -2.9821605 0 219700 -2.9821694 -2.9821694 0.27091592 0.23217602 0.23606344 0.3445083 -2.9821694 0 219800 -2.9821704 -2.9821704 -0.030417019 -0.01088068 -0.17746875 0.097098376 -2.9821704 0 219900 -2.9821709 -2.9821709 -0.065531327 -0.054266163 -0.027780572 -0.11454724 -2.9821709 0 220000 -2.9821711 -2.9821711 0.017940753 0.011843803 0.021039083 0.020939371 -2.9821711 0 220100 -2.9821711 -2.9821711 -0.0099512673 -0.013905033 -0.010501806 -0.0054469621 -2.9821711 0 220200 -2.9821711 -2.9821711 0.0009881947 0.0022546332 0.0014321968 -0.00072224594 -2.9821711 0 220251 -2.9821711 -2.9821711 3.6054838e-05 1.2703603e-05 7.2786704e-06 8.818224e-05 -2.9821711 0 Loop time of 4.73596 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98192331312 -2.98217106389 -2.98217106389 Force two-norm initial, final = 0.030978 1.37246e-07 Force max component initial, final = 0.0299379 1.21128e-07 Final line search alpha, max atom move = 0.5 6.05642e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5902 | 4.5902 | 4.5902 | 0.0 | 96.92 Neigh | 0.006336 | 0.006336 | 0.006336 | 0.0 | 0.13 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1024 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220251 -2.9841314 -2.9841314 -7.2784153 -0.86822386 0.39542867 -21.362451 -2.9841314 0 220300 -2.9843561 -2.9843561 -0.10119171 0.89108314 -0.0058268921 -1.1888314 -2.9843561 0 220400 -2.9843698 -2.9843698 0.51686703 0.40835766 1.0631015 0.079141933 -2.9843698 0 220500 -2.9843723 -2.9843723 0.10011489 -0.068797054 0.049270584 0.31987115 -2.9843723 0 220600 -2.9843726 -2.9843726 0.021175281 0.17440036 -0.032864654 -0.078009865 -2.9843726 0 220700 -2.9843728 -2.9843728 -0.0036918721 -0.0042538728 -0.010231444 0.003409701 -2.9843728 0 220800 -2.9843728 -2.9843728 -0.00018279014 -0.0011749701 0.00095356986 -0.00032697019 -2.9843728 0 220900 -2.9843728 -2.9843728 -5.5427176e-06 4.4121908e-05 -2.9683205e-05 -3.1066856e-05 -2.9843728 0 221000 -2.9843728 -2.9843728 -2.7177526e-06 -1.4626523e-06 -7.8261822e-06 1.1355767e-06 -2.9843728 0 221100 -2.9843728 -2.9843728 6.2134081e-07 -6.6244932e-08 7.8729592e-07 1.1429714e-06 -2.9843728 0 221173 -2.9843728 -2.9843728 3.9438767e-08 2.019148e-08 1.096543e-07 -1.1529481e-08 -2.9843728 0 Loop time of 6.12857 on 1 procs for 922 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 = -2.98413137166 -2.98437277953 -2.98437277953 Force two-norm initial, final = 0.0304058 1.55452e-10 Force max component initial, final = 0.0293251 1.5045e-10 Final line search alpha, max atom move = 1 1.5045e-10 Iterations, force evaluations = 922 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9397 | 5.9397 | 5.9397 | 0.0 | 96.92 Neigh | 0.0073447 | 0.0073447 | 0.0073447 | 0.0 | 0.12 Comm | 0.046425 | 0.046425 | 0.046425 | 0.0 | 0.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.02 Other | | 0.1339 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 221173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221173 -2.9861787 -2.9861787 -6.6918109 -1.8074122 0.92705781 -19.195078 -2.9861787 0 221200 -2.9863585 -2.9863585 0.087985538 0.20314723 0.030288686 0.030520698 -2.9863585 0 221300 -2.9863739 -2.9863739 -0.0333637 -0.0085598916 -0.019695692 -0.071835517 -2.9863739 0 221400 -2.9863741 -2.9863741 -0.00022607193 -0.0068618463 0.0047572344 0.0014263961 -2.9863741 0 221500 -2.9863741 -2.9863741 0.0034494422 0.0044335418 0.00046771695 0.0054470677 -2.9863741 0 221600 -2.9863741 -2.9863741 0.0003719652 0.0005052455 0.00049525684 0.00011539325 -2.9863741 0 221700 -2.9863741 -2.9863741 0.0012115167 0.0011010031 0.0010234068 0.0015101402 -2.9863741 0 221800 -2.9863741 -2.9863741 0.00014825401 4.9953795e-05 5.7115347e-05 0.00033769288 -2.9863741 0 221900 -2.9863741 -2.9863741 3.2324488e-06 4.4826574e-05 2.0683258e-06 -3.7197554e-05 -2.9863741 0 222000 -2.9863741 -2.9863741 1.0731851e-07 3.2800164e-07 -1.3337037e-07 1.2732424e-07 -2.9863741 0 222100 -2.9863741 -2.9863741 1.0299115e-08 9.8949783e-09 2.2454196e-08 -1.4518295e-09 -2.9863741 0 222161 -2.9863741 -2.9863741 -7.5669658e-09 -9.9009176e-09 -1.8505834e-08 5.7058545e-09 -2.9863741 0 Loop time of 6.44524 on 1 procs for 988 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 = -2.98617869399 -2.9863740784 -2.9863740784 Force two-norm initial, final = 0.0274464 3.00276e-11 Force max component initial, final = 0.0263355 2.53776e-11 Final line search alpha, max atom move = 1 2.53776e-11 Iterations, force evaluations = 988 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2496 | 6.2496 | 6.2496 | 0.0 | 96.96 Neigh | 0.0064001 | 0.0064001 | 0.0064001 | 0.0 | 0.10 Comm | 0.048924 | 0.048924 | 0.048924 | 0.0 | 0.76 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.02 Other | | 0.1391 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222161 -2.9877908 -2.9877908 -5.1703519 -2.7273504 1.8745688 -14.658274 -2.9877908 0 222200 -2.9878923 -2.9878923 -0.29463137 -0.41224408 -1.7244077 1.2527577 -2.9878923 0 222300 -2.9879023 -2.9879023 -0.048276746 0.12552789 -0.37784002 0.10748189 -2.9879023 0 222400 -2.9879034 -2.9879034 -0.057303621 -0.024876463 -0.080226933 -0.066807468 -2.9879034 0 222500 -2.9879034 -2.9879034 0.055093578 0.041824041 0.068524929 0.054931764 -2.9879034 0 222600 -2.9879034 -2.9879034 0.001584694 -0.00095538645 0.0052544187 0.00045504959 -2.9879034 0 222700 -2.9879034 -2.9879034 0.0010259632 0.00027299557 0.00081641064 0.0019884834 -2.9879034 0 222800 -2.9879034 -2.9879034 0.00017442822 4.5651701e-05 5.6669688e-05 0.00042096327 -2.9879034 0 222900 -2.9879034 -2.9879034 -7.4345951e-05 -0.00020621216 0.00012191274 -0.00013873843 -2.9879034 0 223000 -2.9879034 -2.9879034 3.028489e-05 2.4321732e-05 -6.6536316e-07 6.71983e-05 -2.9879034 0 223100 -2.9879034 -2.9879034 -3.6471295e-08 -4.3100441e-08 -1.9496953e-07 1.2865608e-07 -2.9879034 0 223160 -2.9879034 -2.9879034 1.3627258e-08 -1.5915175e-07 3.2432411e-08 1.6760111e-07 -2.9879034 0 Loop time of 6.67485 on 1 procs for 999 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 = -2.98779084756 -2.98790341858 -2.98790341858 Force two-norm initial, final = 0.0213474 3.21431e-10 Force max component initial, final = 0.0201015 2.29858e-10 Final line search alpha, max atom move = 1 2.29858e-10 Iterations, force evaluations = 999 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4775 | 6.4775 | 6.4775 | 0.0 | 97.04 Neigh | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.03 Comm | 0.049881 | 0.049881 | 0.049881 | 0.0 | 0.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.02 Other | | 0.1444 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223160 -2.9886853 -2.9886853 -2.8102958 -3.5266983 2.8401871 -7.7443762 -2.9886853 0 223200 -2.9887163 -2.9887163 0.53469938 0.50982496 0.59966315 0.49461004 -2.9887163 0 223300 -2.9887169 -2.9887169 0.001305762 0.0018889931 0.006350194 -0.0043219011 -2.9887169 0 223400 -2.9887169 -2.9887169 0.0026650328 0.0026340551 0.0019085552 0.0034524882 -2.9887169 0 223500 -2.9887169 -2.9887169 -6.1416261e-06 -1.3131786e-05 -4.4824818e-05 3.9531726e-05 -2.9887169 0 223513 -2.9887169 -2.9887169 -1.1737762e-06 -1.2035711e-05 1.9630754e-05 -1.1116372e-05 -2.9887169 0 Loop time of 2.34762 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98868529246 -2.98871694653 -2.98871694653 Force two-norm initial, final = 0.0126634 6.41791e-08 Force max component initial, final = 0.0106165 2.69027e-08 Final line search alpha, max atom move = 0.5 1.34514e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2751 | 2.2751 | 2.2751 | 0.0 | 96.91 Neigh | 0.003823 | 0.003823 | 0.003823 | 0.0 | 0.16 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.76 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.05039 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223513 -2.9887331 -2.9887331 -0.21318259 -4.2427964 3.7272337 -0.12398504 -2.9887331 0 223600 -2.9887341 -2.9887341 0.00023120612 0.00024439988 0.00027150012 0.00017771835 -2.9887341 0 223700 -2.9887341 -2.9887341 1.026212e-07 1.1358834e-07 2.4675869e-07 -5.2483411e-08 -2.9887341 0 223800 -2.9887341 -2.9887341 -2.6129024e-12 7.9726938e-09 2.8903976e-09 -1.087093e-08 -2.9887341 0 223875 -2.9887341 -2.9887341 5.9979966e-12 1.6947745e-11 -9.2327145e-12 1.0278959e-11 -2.9887341 0 Loop time of 2.40793 on 1 procs for 362 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98873314319 -2.98873410942 -2.98873410942 Force two-norm initial, final = 0.0077424 6.20849e-14 Force max component initial, final = 0.00581527 2.32329e-14 Final line search alpha, max atom move = 0.5 1.16164e-14 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 0.76 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.05199 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223875 -2.9880605 -2.9880605 2.2822264 -4.3107095 4.3512053 6.8061834 -2.9880605 0 223900 -2.9880821 -2.9880821 0.56724083 0.7769261 0.50491718 0.41987922 -2.9880821 0 224000 -2.9880839 -2.9880839 -0.068718135 -0.1078666 -0.069190985 -0.029096822 -2.9880839 0 224100 -2.988084 -2.988084 0.0022725001 -0.011268611 0.020250488 -0.0021643765 -2.988084 0 224200 -2.988084 -2.988084 3.8865729e-05 -0.00026777631 4.887167e-06 0.00037948633 -2.988084 0 224230 -2.988084 -2.988084 -2.671536e-06 -3.5529056e-06 -4.1293857e-07 -4.0487638e-06 -2.988084 0 Loop time of 2.30772 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98806047222 -2.98808395668 -2.98808395668 Force two-norm initial, final = 0.012831 2.26066e-07 Force max component initial, final = 0.00932859 5.02482e-08 Final line search alpha, max atom move = 0.5 2.51241e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2391 | 2.2391 | 2.2391 | 0.0 | 97.03 Neigh | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.08 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Other | | 0.04898 | | | 2.12 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224230 -2.986974 -2.986974 4.0801652 0.90409809 0.068878924 11.267519 -2.986974 0 224300 -2.9870308 -2.9870308 -0.36792725 0.16121635 -0.22098696 -1.0440111 -2.9870308 0 224400 -2.9870314 -2.9870314 0.019082006 0.020422762 0.018509223 0.018314034 -2.9870314 0 224500 -2.9870314 -2.9870314 -0.017189313 -0.050701862 -0.035316885 0.034450808 -2.9870314 0 224600 -2.9870314 -2.9870314 0.0097107172 0.0086143128 0.017375878 0.0031419607 -2.9870314 0 224700 -2.9870314 -2.9870314 0.0003662464 0.00035967264 0.00063537906 0.0001036875 -2.9870314 0 224800 -2.9870314 -2.9870314 -0.00012919906 -0.00024497701 -0.00018483312 4.2212958e-05 -2.9870314 0 224842 -2.9870314 -2.9870314 -1.3885393e-05 -2.0046652e-05 -7.7347228e-05 5.57377e-05 -2.9870314 0 Loop time of 4.06758 on 1 procs for 612 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 = -2.98697402394 -2.987031439 -2.987031439 Force two-norm initial, final = 0.0160897 1.49181e-07 Force max component initial, final = 0.0154455 1.06058e-07 Final line search alpha, max atom move = 1 1.06058e-07 Iterations, force evaluations = 612 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9461 | 3.9461 | 3.9461 | 0.0 | 97.01 Neigh | 0.0041611 | 0.0041611 | 0.0041611 | 0.0 | 0.10 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 0.73 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.02 Other | | 0.08671 | | | 2.13 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224842 -2.985747 -2.985747 4.5397725 -3.5939858 3.9811383 13.232165 -2.985747 0 224900 -2.9858213 -2.9858213 0.62869277 1.2093044 -0.28947203 0.96624596 -2.9858213 0 225000 -2.9858248 -2.9858248 0.1047813 0.16448905 0.0038277401 0.14602711 -2.9858248 0 225100 -2.9858255 -2.9858255 0.17916274 0.2710495 0.033444093 0.23299461 -2.9858255 0 225200 -2.9858257 -2.9858257 0.00014665722 0.010881704 -0.0086093253 -0.0018324072 -2.9858257 0 225300 -2.9858257 -2.9858257 -0.0015559685 -0.0041155809 -0.014268303 0.013715979 -2.9858257 0 225400 -2.9858257 -2.9858257 0.00070464391 -0.00080370081 -0.00015962062 0.0030772532 -2.9858257 0 225500 -2.9858257 -2.9858257 5.9145998e-05 4.0178025e-05 6.1881972e-05 7.5377997e-05 -2.9858257 0 225578 -2.9858257 -2.9858257 1.3908187e-07 -1.3020561e-07 2.3496245e-07 3.1248878e-07 -2.9858257 0 Loop time of 4.89781 on 1 procs for 736 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98574697655 -2.98582574093 -2.98582574093 Force two-norm initial, final = 0.0202308 1.36809e-09 Force max component initial, final = 0.018143 4.28433e-10 Final line search alpha, max atom move = 0.5 2.14216e-10 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7467 | 4.7467 | 4.7467 | 0.0 | 96.92 Neigh | 0.0060866 | 0.0060866 | 0.0060866 | 0.0 | 0.12 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 0.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.1069 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225578 -2.9844242 -2.9844242 5.1832644 -3.0733378 3.6937797 14.929351 -2.9844242 0 225600 -2.9845117 -2.9845117 2.389791 3.9559948 1.5391453 1.674233 -2.9845117 0 225700 -2.9845171 -2.9845171 0.33715204 0.067543196 0.78224528 0.16166764 -2.9845171 0 225800 -2.9845186 -2.9845186 0.15116423 0.010400458 0.30645774 0.13663449 -2.9845186 0 225900 -2.9845186 -2.9845186 0.012698175 0.026089392 0.0041336554 0.0078714774 -2.9845186 0 226000 -2.9845186 -2.9845186 0.0075175466 0.002733817 0.012305477 0.0075133455 -2.9845186 0 226100 -2.9845186 -2.9845186 0.00013398473 0.00052497306 -0.00024478666 0.0001217678 -2.9845186 0 226200 -2.9845186 -2.9845186 -2.6791645e-06 1.1799349e-07 -1.6945852e-06 -6.4609018e-06 -2.9845186 0 226282 -2.9845186 -2.9845186 -9.309867e-09 6.5705409e-08 -6.7162018e-08 -2.6472992e-08 -2.9845186 0 Loop time of 4.66695 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98442417228 -2.98451863267 -2.98451863267 Force two-norm initial, final = 0.022225 3.37907e-10 Force max component initial, final = 0.0204756 9.2134e-11 Final line search alpha, max atom move = 0.5 4.6067e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.526 | 4.526 | 4.526 | 0.0 | 96.98 Neigh | 0.0043361 | 0.0043361 | 0.0043361 | 0.0 | 0.09 Comm | 0.035322 | 0.035322 | 0.035322 | 0.0 | 0.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.1004 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226282 -2.9831849 -2.9831849 4.902022 -2.6765429 3.2281176 14.154491 -2.9831849 0 226300 -2.983263 -2.983263 -1.1091055 -1.3642878 -0.051992156 -1.9110366 -2.983263 0 226400 -2.9832706 -2.9832706 -0.002125771 -0.082655035 0.1950529 -0.11877518 -2.9832706 0 226500 -2.9832707 -2.9832707 0.0250756 0.0051909884 -0.0086928591 0.07872867 -2.9832707 0 226600 -2.9832708 -2.9832708 -0.0061425175 0.0063239047 -0.011039398 -0.013712059 -2.9832708 0 226700 -2.9832708 -2.9832708 0.0015655607 0.010168734 -0.011729364 0.0062573125 -2.9832708 0 226800 -2.9832708 -2.9832708 0.00034162276 -0.0012410457 0.0019085256 0.00035738835 -2.9832708 0 226900 -2.9832708 -2.9832708 -0.00029696097 0.00087210252 -0.00088054612 -0.00088243932 -2.9832708 0 227000 -2.9832708 -2.9832708 0.00050290694 -0.00060735284 0.00070953043 0.0014065432 -2.9832708 0 227003 -2.9832708 -2.9832708 1.6416855e-06 3.7787863e-05 -7.3566528e-05 4.0703722e-05 -2.9832708 0 Loop time of 4.81001 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98318488446 -2.98327076851 -2.98327076851 Force two-norm initial, final = 0.020945 2.87879e-07 Force max component initial, final = 0.019419 1.00953e-07 Final line search alpha, max atom move = 0.5 5.04765e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6631 | 4.6631 | 4.6631 | 0.0 | 96.95 Neigh | 0.0039699 | 0.0039699 | 0.0039699 | 0.0 | 0.08 Comm | 0.036812 | 0.036812 | 0.036812 | 0.0 | 0.77 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1052 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227003 -2.982113 -2.982113 4.3204645 -2.16137 2.6521292 12.470634 -2.982113 0 227100 -2.9821788 -2.9821788 -0.11508108 0.15989867 -0.18966649 -0.31547541 -2.9821788 0 227200 -2.9821793 -2.9821793 0.074772215 0.094907403 0.0023229172 0.12708633 -2.9821793 0 227300 -2.9821793 -2.9821793 -0.0093091796 -0.01410046 0.002984407 -0.016811485 -2.9821793 0 227400 -2.9821793 -2.9821793 0.001545962 0.0095113985 0.0033496737 -0.0082231861 -2.9821793 0 227500 -2.9821793 -2.9821793 -0.00055771517 1.998672e-05 -0.00012080873 -0.0015723235 -2.9821793 0 227600 -2.9821793 -2.9821793 -0.00019845104 -0.00034365634 0.00011446462 -0.00036616139 -2.9821793 0 227700 -2.9821793 -2.9821793 -4.3083175e-05 -3.5157345e-05 -5.674889e-05 -3.7343291e-05 -2.9821793 0 227704 -2.9821793 -2.9821793 -8.3510951e-06 1.9128849e-05 -1.3396106e-05 -3.0786029e-05 -2.9821793 0 Loop time of 4.70362 on 1 procs for 701 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 = -2.98211302648 -2.98217932445 -2.98217932445 Force two-norm initial, final = 0.0183472 5.39347e-08 Force max component initial, final = 0.0171141 4.2248e-08 Final line search alpha, max atom move = 1 4.2248e-08 Iterations, force evaluations = 701 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5611 | 4.5611 | 4.5611 | 0.0 | 96.97 Neigh | 0.0034902 | 0.0034902 | 0.0034902 | 0.0 | 0.07 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227704 -2.9812548 -2.9812548 3.5105316 -1.6936718 2.078117 10.14715 -2.9812548 0 227800 -2.9812985 -2.9812985 0.030696188 0.018355503 -0.060206586 0.13393965 -2.9812985 0 227900 -2.9812985 -2.9812985 -0.010154865 -0.015863033 -0.0016893431 -0.012912218 -2.9812985 0 228000 -2.9812985 -2.9812985 0.00036758997 0.00053927855 8.5362304e-05 0.00047812905 -2.9812985 0 228060 -2.9812985 -2.9812985 1.6061686e-06 -2.7812465e-06 5.3388631e-06 2.2608891e-06 -2.9812985 0 Loop time of 2.3412 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9812547907 -2.98129850468 -2.98129850468 Force two-norm initial, final = 0.014885 7.97209e-08 Force max component initial, final = 0.0139293 1.59724e-08 Final line search alpha, max atom move = 0.5 7.98618e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2689 | 2.2689 | 2.2689 | 0.0 | 96.91 Neigh | 0.0035589 | 0.0035589 | 0.0035589 | 0.0 | 0.15 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.77 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.05026 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228060 -2.9806301 -2.9806301 2.5017002 -1.2250566 1.4262147 7.3039424 -2.9806301 0 228100 -2.980652 -2.980652 -0.13413323 -0.041306139 0.014730728 -0.37582428 -2.980652 0 228200 -2.9806532 -2.9806532 -0.0021143894 -0.058244286 0.011794144 0.040106974 -2.9806532 0 228300 -2.9806534 -2.9806534 0.061501955 0.13290614 0.071794332 -0.020194606 -2.9806534 0 228400 -2.9806534 -2.9806534 -0.008758208 -0.0092541105 -0.012316618 -0.0047038956 -2.9806534 0 228500 -2.9806534 -2.9806534 -0.00063553595 0.0021233106 -0.0038933184 -0.00013660003 -2.9806534 0 228600 -2.9806534 -2.9806534 -0.00016604381 -0.00010622461 -0.00022022081 -0.00017168601 -2.9806534 0 228700 -2.9806534 -2.9806534 1.737773e-06 1.0326417e-06 2.8162983e-06 1.364379e-06 -2.9806534 0 228764 -2.9806534 -2.9806534 3.4107767e-09 -2.8405894e-09 1.9937347e-08 -6.8644279e-09 -2.9806534 0 Loop time of 4.65034 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98063009974 -2.98065342275 -2.98065342275 Force two-norm initial, final = 0.0107055 9.79672e-11 Force max component initial, final = 0.0100287 2.73791e-11 Final line search alpha, max atom move = 0.5 1.36896e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5098 | 4.5098 | 4.5098 | 0.0 | 96.98 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.08 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 0.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.1002 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228764 -2.9802473 -2.9802473 1.4887308 -0.73187347 0.84706923 4.3509966 -2.9802473 0 228800 -2.9802553 -2.9802553 -0.72290583 -0.50852428 -0.72310811 -0.93708509 -2.9802553 0 228900 -2.980256 -2.980256 0.1396704 0.2102247 0.13439581 0.074390696 -2.980256 0 229000 -2.9802561 -2.9802561 0.012607597 0.024077418 0.01595751 -0.0022121371 -2.9802561 0 229100 -2.9802561 -2.9802561 0.007157507 0.012697838 0.0082461791 0.00052850392 -2.9802561 0 229200 -2.9802561 -2.9802561 0.0042182063 0.0010978139 0.018723869 -0.0071670644 -2.9802561 0 229300 -2.9802561 -2.9802561 3.6244917e-05 9.8488909e-07 4.3173414e-05 6.4576449e-05 -2.9802561 0 229400 -2.9802561 -2.9802561 -5.8726044e-06 -8.2901583e-06 -4.4480831e-06 -4.8795719e-06 -2.9802561 0 229469 -2.9802561 -2.9802561 -1.8380422e-07 -3.4275383e-07 4.515067e-07 -6.6016553e-07 -2.9802561 0 Loop time of 4.68709 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9802473472 -2.98025612201 -2.98025612201 Force two-norm initial, final = 0.00638828 1.45218e-09 Force max component initial, final = 0.00597515 9.06589e-10 Final line search alpha, max atom move = 0.5 4.53294e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5496 | 4.5496 | 4.5496 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035664 | 0.035664 | 0.035664 | 0.0 | 0.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.101 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229469 -2.9801105 -2.9801105 0.47068022 -0.39741875 0.28408672 1.5253727 -2.9801105 0 229500 -2.9801116 -2.9801116 0.0022165273 0.023549445 -0.012048508 -0.0048513552 -2.9801116 0 229600 -2.9801116 -2.9801116 0.00065440366 -0.00029405492 0.00039371937 0.0018635465 -2.9801116 0 229700 -2.9801116 -2.9801116 -9.7976968e-05 3.3694914e-06 0.00024904323 -0.00054634363 -2.9801116 0 229800 -2.9801116 -2.9801116 4.7737898e-06 2.0723854e-06 -1.3762819e-06 1.3625266e-05 -2.9801116 0 229829 -2.9801116 -2.9801116 2.9847608e-07 1.3304537e-06 4.5740476e-07 -8.9243028e-07 -2.9801116 0 Loop time of 2.39215 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98011047554 -2.98011162773 -2.98011162773 Force two-norm initial, final = 0.0022808 5.40829e-09 Force max component initial, final = 0.00209499 1.82736e-09 Final line search alpha, max atom move = 0.5 9.13681e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3228 | 2.3228 | 2.3228 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 0.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Other | | 0.05124 | | | 2.14 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: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229829 -2.9802196 -2.9802196 -0.33004812 0.25916481 -0.1506472 -1.098662 -2.9802196 0 229900 -2.9802202 -2.9802202 -0.0080758251 -0.010414186 -0.0097174612 -0.0040958282 -2.9802202 0 230000 -2.9802202 -2.9802202 0.00014130774 0.00049457395 0.0018537509 -0.0019244016 -2.9802202 0 230033 -2.9802202 -2.9802202 -0.00020830549 -0.00047045485 -0.00043305868 0.00027859705 -2.9802202 0 Loop time of 1.37065 on 1 procs for 204 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 = -2.980219624 -2.9802202127 -2.9802202127 Force two-norm initial, final = 0.00162043 9.65203e-07 Force max component initial, final = 0.00150898 6.46138e-07 Final line search alpha, max atom move = 1 6.46138e-07 Iterations, force evaluations = 204 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 0.74 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Other | | 0.03066 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230033 -2.9805758 -2.9805758 -1.2310105 0.74535234 -0.67562995 -3.7627538 -2.9805758 0 230100 -2.9805824 -2.9805824 0.028953485 0.13698114 -0.001353634 -0.048767053 -2.9805824 0 230200 -2.9805826 -2.9805826 0.024899485 0.029550933 -0.059822473 0.10496999 -2.9805826 0 230300 -2.9805826 -2.9805826 -0.0043023149 -0.0019069992 -0.0032091828 -0.0077907626 -2.9805826 0 230400 -2.9805826 -2.9805826 0.0010547164 0.0015934006 0.00037518251 0.0011955662 -2.9805826 0 230500 -2.9805826 -2.9805826 0.00048117175 0.00099572258 -0.00064424042 0.0010920331 -2.9805826 0 230600 -2.9805826 -2.9805826 -9.7925993e-05 -0.00031391841 -0.00020198913 0.00022212956 -2.9805826 0 230700 -2.9805826 -2.9805826 -2.1561068e-05 -3.5314694e-05 -1.2029182e-05 -1.7339328e-05 -2.9805826 0 230768 -2.9805826 -2.9805826 -7.2180592e-07 3.3460801e-07 8.4245345e-08 -2.5842711e-06 -2.9805826 0 Loop time of 5.00437 on 1 procs for 735 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98057578118 -2.98058262357 -2.98058262357 Force two-norm initial, final = 0.00553526 4.9013e-09 Force max component initial, final = 0.00516792 3.54938e-09 Final line search alpha, max atom move = 0.5 1.77469e-09 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8574 | 4.8574 | 4.8574 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1086 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52156 ave 52156 max 52156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52156 Ave neighs/atom = 449.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230768 -2.9811743 -2.9811743 -2.2295605 1.0753936 -1.2527918 -6.5112832 -2.9811743 0 230800 -2.9811928 -2.9811928 0.21117146 0.50820793 0.67067538 -0.54536893 -2.9811928 0 230900 -2.9811941 -2.9811941 -0.016016284 -0.028595898 -0.0093790807 -0.010073875 -2.9811941 0 231000 -2.9811941 -2.9811941 0.028171086 0.035431433 0.05463105 -0.0055492244 -2.9811941 0 231100 -2.9811941 -2.9811941 -0.0010847483 -0.0010649407 -0.0046854262 0.0024961218 -2.9811941 0 231200 -2.9811941 -2.9811941 -0.00035167946 -0.00047839791 -9.6404584e-05 -0.0004802359 -2.9811941 0 231300 -2.9811941 -2.9811941 0.00041007619 0.00015707487 0.00068038983 0.00039276388 -2.9811941 0 231400 -2.9811941 -2.9811941 -4.7815903e-06 2.1865569e-05 -2.3340001e-06 -3.3876339e-05 -2.9811941 0 231474 -2.9811941 -2.9811941 2.9456748e-09 -1.1665409e-06 -8.8249832e-07 2.0578762e-06 -2.9811941 0 Loop time of 4.63272 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98117431828 -2.98119411566 -2.98119411566 Force two-norm initial, final = 0.00952787 4.40153e-09 Force max component initial, final = 0.00894207 2.82615e-09 Final line search alpha, max atom move = 0.5 1.41308e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4943 | 4.4943 | 4.4943 | 0.0 | 97.01 Neigh | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.04 Comm | 0.035342 | 0.035342 | 0.035342 | 0.0 | 0.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.1004 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 231474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231474 -2.9820059 -2.9820059 -3.0846744 1.4361581 -1.7807287 -8.9094525 -2.9820059 0 231500 -2.9820394 -2.9820394 0.012878601 -0.5220155 0.36580196 0.19484935 -2.9820394 0 231600 -2.9820433 -2.9820433 -0.16037791 -0.50405316 0.20450962 -0.18159018 -2.9820433 0 231700 -2.9820436 -2.9820436 -0.022713853 0.017130373 -0.062767716 -0.022504218 -2.9820436 0 231800 -2.9820436 -2.9820436 0.020720853 0.02465113 0.028213162 0.0092982651 -2.9820436 0 231900 -2.9820436 -2.9820436 0.0015673545 0.0032809832 -0.00063436862 0.0020554488 -2.9820436 0 232000 -2.9820436 -2.9820436 4.4985049e-05 0.00013691028 -4.2483836e-05 4.0528705e-05 -2.9820436 0 232100 -2.9820436 -2.9820436 1.8661759e-06 9.9584992e-06 -5.2583509e-06 8.9837947e-07 -2.9820436 0 232187 -2.9820436 -2.9820436 2.2024435e-10 -4.3675025e-09 3.751752e-09 1.2764836e-09 -2.9820436 0 Loop time of 4.69907 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98200586637 -2.98204364893 -2.98204364893 Force two-norm initial, final = 0.013047 7.6403e-11 Force max component initial, final = 0.0122336 1.66194e-11 Final line search alpha, max atom move = 0.5 8.30969e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5586 | 4.5586 | 4.5586 | 0.0 | 97.01 Neigh | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.05 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 0.77 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.01 Other | | 0.1012 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 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 : 232187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232187 -2.9830495 -2.9830495 -3.7537837 1.9127897 -2.255748 -10.918393 -2.9830495 0 232200 -2.9830971 -2.9830971 -1.1283765 -1.2244205 -1.0635549 -1.097154 -2.9830971 0 232300 -2.9831068 -2.9831068 -0.5816855 -0.52165564 -0.80562558 -0.41777528 -2.9831068 0 232400 -2.9831076 -2.9831076 -0.047651073 -0.0016771943 -0.028807135 -0.11246889 -2.9831076 0 232500 -2.9831077 -2.9831077 0.010502697 0.01791573 0.022739003 -0.0091466405 -2.9831077 0 232600 -2.9831077 -2.9831077 -0.0002320425 -9.0864825e-06 0.00025336635 -0.00094040738 -2.9831077 0 232700 -2.9831077 -2.9831077 -3.3086713e-05 1.7261711e-05 2.5776397e-06 -0.00011909949 -2.9831077 0 232800 -2.9831077 -2.9831077 -1.0991091e-06 -1.1862883e-06 -1.7183345e-06 -3.9270442e-07 -2.9831077 0 232900 -2.9831077 -2.9831077 2.1348283e-08 3.041757e-08 2.8675677e-07 -2.5312949e-07 -2.9831077 0 233000 -2.9831077 -2.9831077 -5.339782e-08 -6.9381992e-08 -7.8284371e-08 -1.2527096e-08 -2.9831077 0 233100 -2.9831077 -2.9831077 4.1190902e-08 3.7500387e-08 -1.4851765e-08 1.0092408e-07 -2.9831077 0 233200 -2.9831077 -2.9831077 1.9192534e-09 -7.9954348e-09 1.8068893e-08 -4.3156981e-09 -2.9831077 0 233250 -2.9831077 -2.9831077 -2.3989233e-09 -2.2756365e-09 -2.4493825e-09 -2.4717508e-09 -2.9831077 0 Loop time of 7.02247 on 1 procs for 1063 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98304953569 -2.98310768862 -2.98310768862 Force two-norm initial, final = 0.0160463 8.0395e-12 Force max component initial, final = 0.0149887 3.39331e-12 Final line search alpha, max atom move = 0.5 1.69665e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8104 | 6.8104 | 6.8104 | 0.0 | 96.98 Neigh | 0.0042148 | 0.0042148 | 0.0042148 | 0.0 | 0.06 Comm | 0.053121 | 0.053121 | 0.053121 | 0.0 | 0.76 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.02 Other | | 0.1534 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233250 -2.9842624 -2.9842624 -4.2900214 2.2687294 -2.7389575 -12.399836 -2.9842624 0 233300 -2.9843352 -2.9843352 0.86184122 0.83621687 0.067659268 1.6816475 -2.9843352 0 233400 -2.9843387 -2.9843387 0.080744157 0.10427145 0.010673898 0.12728712 -2.9843387 0 233500 -2.9843389 -2.9843389 0.036731549 -0.033196624 0.060367309 0.083023961 -2.9843389 0 233600 -2.984339 -2.984339 0.010986106 0.017139787 -0.010366597 0.026185127 -2.984339 0 233700 -2.984339 -2.984339 0.0010274104 0.0021027116 0.0026214809 -0.0016419614 -2.984339 0 233800 -2.984339 -2.984339 -0.00060819783 -0.00029752802 -0.00013665419 -0.0013904113 -2.984339 0 233900 -2.984339 -2.984339 -0.00026386331 -0.00036855644 -0.00028197341 -0.00014106009 -2.984339 0 233922 -2.984339 -2.984339 -7.1978279e-05 -0.00012266013 -0.00012295953 2.9684825e-05 -2.984339 0 Loop time of 4.34279 on 1 procs for 672 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 = -2.98426235754 -2.98433899614 -2.98433899614 Force two-norm initial, final = 0.0182984 2.49023e-07 Force max component initial, final = 0.0170178 1.68711e-07 Final line search alpha, max atom move = 1 1.68711e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.21 | 4.21 | 4.21 | 0.0 | 96.94 Neigh | 0.0042148 | 0.0042148 | 0.0042148 | 0.0 | 0.10 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 0.77 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.02 Other | | 0.0945 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233922 -2.9855642 -2.9855642 -4.5190045 2.6733511 -3.1711058 -13.059259 -2.9855642 0 234000 -2.9856469 -2.9856469 0.81575602 1.4654997 0.10323548 0.87853293 -2.9856469 0 234100 -2.9856502 -2.9856502 -0.074149824 0.03911978 0.11886995 -0.3804392 -2.9856502 0 234200 -2.9856504 -2.9856504 0.0088956124 -0.01846127 -0.063822826 0.10897093 -2.9856504 0 234300 -2.9856504 -2.9856504 -0.028985678 -0.030188432 -0.02583517 -0.030933431 -2.9856504 0 234400 -2.9856504 -2.9856504 -0.00021800143 0.00012811331 8.8521901e-05 -0.0008706395 -2.9856504 0 234500 -2.9856504 -2.9856504 -0.000607577 -9.6545466e-05 -0.00027870282 -0.0014474827 -2.9856504 0 234600 -2.9856504 -2.9856504 -3.9680121e-05 -3.1826178e-05 -3.682952e-05 -5.0384665e-05 -2.9856504 0 234700 -2.9856504 -2.9856504 2.1025256e-06 1.3095465e-06 5.7584227e-06 -7.6039234e-07 -2.9856504 0 234756 -2.9856504 -2.9856504 6.9030101e-09 -1.8311764e-08 1.0951496e-07 -7.0494162e-08 -2.9856504 0 Loop time of 5.58325 on 1 procs for 834 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 = -2.98556417326 -2.98565043137 -2.98565043137 Force two-norm initial, final = 0.0194247 2.95843e-10 Force max component initial, final = 0.0179174 1.5022e-10 Final line search alpha, max atom move = 1 1.5022e-10 Iterations, force evaluations = 834 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4136 | 5.4136 | 5.4136 | 0.0 | 96.96 Neigh | 0.0046937 | 0.0046937 | 0.0046937 | 0.0 | 0.08 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.1217 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234756 -2.986815 -2.986815 -4.2603844 3.0492912 -3.5597699 -12.270674 -2.986815 0 234800 -2.9868848 -2.9868848 0.33609365 1.1508719 0.85006642 -0.99265734 -2.9868848 0 234900 -2.9868912 -2.9868912 -0.091920801 -0.36227062 0.084465776 0.002042443 -2.9868912 0 235000 -2.986892 -2.986892 -0.012282714 0.010652245 -0.081370575 0.033870186 -2.986892 0 235100 -2.986892 -2.986892 -0.00043211788 0.047561047 -0.003905673 -0.044951728 -2.986892 0 235200 -2.986892 -2.986892 0.0024200966 0.00043513943 0.0042267186 0.0025984317 -2.986892 0 235300 -2.986892 -2.986892 3.1099373e-05 0.00021234285 -9.7082943e-06 -0.00010933644 -2.986892 0 235400 -2.986892 -2.986892 4.0972801e-06 2.4805054e-06 3.578461e-06 6.2328738e-06 -2.986892 0 235462 -2.986892 -2.986892 -8.078841e-10 -1.9831683e-08 -5.7145849e-09 2.3122615e-08 -2.986892 0 Loop time of 4.8099 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98681500714 -2.98689201426 -2.98689201426 Force two-norm initial, final = 0.0186026 3.66558e-09 Force max component initial, final = 0.0168301 7.24748e-10 Final line search alpha, max atom move = 0.5 3.62374e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6651 | 4.6651 | 4.6651 | 0.0 | 96.99 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 0.10 Comm | 0.036274 | 0.036274 | 0.036274 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.103 | | | 2.14 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235462 -2.9877929 -2.9877929 -3.2066859 3.340744 -3.5863976 -9.3744042 -2.9877929 0 235500 -2.9878355 -2.9878355 0.25754875 0.26110404 -0.55222047 1.0637627 -2.9878355 0 235600 -2.9878387 -2.9878387 -0.36551544 -0.46345698 -0.27410566 -0.35898368 -2.9878387 0 235700 -2.987839 -2.987839 0.0060987296 0.025495748 0.010341315 -0.017540874 -2.987839 0 235800 -2.987839 -2.987839 0.020467578 0.015767285 0.0081773691 0.037458079 -2.987839 0 235900 -2.987839 -2.987839 -0.010170886 -0.033542999 0.0003939505 0.0026363901 -2.987839 0 236000 -2.987839 -2.987839 -3.0172618e-05 -5.5018823e-05 -1.2394009e-05 -2.3105021e-05 -2.987839 0 236100 -2.987839 -2.987839 -1.2923433e-06 -2.9897863e-06 -1.0762314e-06 1.8898769e-07 -2.987839 0 236166 -2.987839 -2.987839 8.6641692e-08 1.7151084e-07 1.41464e-07 -5.3049769e-08 -2.987839 0 Loop time of 4.68002 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98779290333 -2.9878390376 -2.9878390376 Force two-norm initial, final = 0.0149431 3.67457e-10 Force max component initial, final = 0.012854 2.35075e-10 Final line search alpha, max atom move = 0.5 1.17538e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5389 | 4.5389 | 4.5389 | 0.0 | 96.99 Neigh | 0.0035188 | 0.0035188 | 0.0035188 | 0.0 | 0.08 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 0.78 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1004 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236166 -2.9882221 -2.9882221 -1.3359344 3.4509966 -3.4054093 -4.0533905 -2.9882221 0 236200 -2.9882304 -2.9882304 0.11951735 0.28453698 -0.36459774 0.43861279 -2.9882304 0 236300 -2.9882311 -2.9882311 0.12109953 0.10768791 0.14698155 0.10862914 -2.9882311 0 236400 -2.9882312 -2.9882312 -0.0037474819 -0.041579845 0.019811571 0.010525828 -2.9882312 0 236500 -2.9882312 -2.9882312 -0.0084832288 -0.006820563 -0.01282851 -0.0058006136 -2.9882312 0 236600 -2.9882312 -2.9882312 -0.0043161889 -0.00074704863 -0.010722437 -0.0014790812 -2.9882312 0 236700 -2.9882312 -2.9882312 0.0019694136 -0.0001253018 0.0034841672 0.0025493754 -2.9882312 0 236800 -2.9882312 -2.9882312 -7.0849593e-05 2.3849925e-05 -4.3593615e-05 -0.00019280509 -2.9882312 0 236900 -2.9882312 -2.9882312 3.8129168e-06 -4.3880359e-05 2.5750173e-05 2.9568937e-05 -2.9882312 0 237000 -2.9882312 -2.9882312 3.6097225e-07 -1.7650028e-06 2.4110708e-07 2.6068125e-06 -2.9882312 0 237100 -2.9882312 -2.9882312 -1.1361138e-07 5.7286588e-07 -1.9945856e-06 1.0808856e-06 -2.9882312 0 237175 -2.9882312 -2.9882312 5.0443774e-08 3.1440873e-08 2.378912e-08 9.6101329e-08 -2.9882312 0 Loop time of 6.61225 on 1 procs for 1009 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 = -2.98822213232 -2.9882312054 -2.9882312054 Force two-norm initial, final = 0.0088034 1.42736e-10 Force max component initial, final = 0.00555674 1.31749e-10 Final line search alpha, max atom move = 1 1.31749e-10 Iterations, force evaluations = 1009 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.415 | 6.415 | 6.415 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050596 | 0.050596 | 0.050596 | 0.0 | 0.77 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.02 Other | | 0.1453 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237175 -2.9878598 -2.9878598 1.380646 3.382803 -2.8396391 3.5987741 -2.9878598 0 237200 -2.9878656 -2.9878656 0.20170507 0.50039607 0.0023802526 0.1023389 -2.9878656 0 237300 -2.9878664 -2.9878664 -0.017540596 -0.10367727 0.039511457 0.01154402 -2.9878664 0 237400 -2.9878664 -2.9878664 -0.0074647177 0.0016618327 -0.011177683 -0.012878303 -2.9878664 0 237500 -2.9878664 -2.9878664 0.01816389 0.018797805 0.013939405 0.021754459 -2.9878664 0 237600 -2.9878664 -2.9878664 0.0036884498 0.0018334548 0.0037681375 0.005463757 -2.9878664 0 237700 -2.9878664 -2.9878664 -0.001524567 -0.0013248797 -0.0018894553 -0.0013593659 -2.9878664 0 237800 -2.9878664 -2.9878664 0.00059922328 0.0013374043 0.0002633521 0.0001969134 -2.9878664 0 237878 -2.9878664 -2.9878664 2.6251621e-06 -2.803629e-05 2.4146795e-05 1.1764982e-05 -2.9878664 0 Loop time of 4.67673 on 1 procs for 703 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 = -2.98785977638 -2.98786642729 -2.98786642729 Force two-norm initial, final = 0.00793222 6.1969e-08 Force max component initial, final = 0.0049331 3.84301e-08 Final line search alpha, max atom move = 1 3.84301e-08 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5388 | 4.5388 | 4.5388 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.02 Other | | 0.102 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237878 -2.9866586 -2.9866586 4.4130462 2.9780576 -1.9965051 12.257586 -2.9866586 0 237900 -2.9867201 -2.9867201 0.5857618 0.56176217 0.30180019 0.89372304 -2.9867201 0 238000 -2.9867258 -2.9867258 0.2458114 0.19770156 0.36763336 0.17209928 -2.9867258 0 238100 -2.9867261 -2.9867261 0.037730748 0.035120483 0.05243279 0.02563897 -2.9867261 0 238200 -2.9867261 -2.9867261 0.067273579 0.12240874 0.052861333 0.026550659 -2.9867261 0 238300 -2.9867261 -2.9867261 0.0065682786 0.0051607394 0.0037011436 0.010842953 -2.9867261 0 238400 -2.9867261 -2.9867261 0.0034250341 -0.00054091989 0.0016895506 0.0091264714 -2.9867261 0 238500 -2.9867261 -2.9867261 0.00018971763 -0.00052076381 0.00023526645 0.00085465025 -2.9867261 0 238594 -2.9867261 -2.9867261 -6.3555662e-06 -6.2932525e-06 -6.5117942e-06 -6.2616518e-06 -2.9867261 0 Loop time of 4.72703 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98665859346 -2.98672614731 -2.98672614731 Force two-norm initial, final = 0.0181279 1.99427e-08 Force max component initial, final = 0.0168037 8.92994e-09 Final line search alpha, max atom move = 0.5 4.46497e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5825 | 4.5825 | 4.5825 | 0.0 | 96.94 Neigh | 0.0035489 | 0.0035489 | 0.0035489 | 0.0 | 0.08 Comm | 0.036357 | 0.036357 | 0.036357 | 0.0 | 0.77 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.1037 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238594 -2.9848274 -2.9848274 6.9150258 2.1103826 -1.1237041 19.758399 -2.9848274 0 238600 -2.9849379 -2.9849379 -1.0873732 1.127653 -0.16113753 -4.2286351 -2.9849379 0 238700 -2.9849897 -2.9849897 0.27362209 1.1958227 -0.18035028 -0.19460614 -2.9849897 0 238800 -2.9849916 -2.9849916 -0.22658854 -0.3588485 -0.071734601 -0.24918253 -2.9849916 0 238900 -2.984992 -2.984992 0.096078027 -0.030162754 0.19117229 0.12722455 -2.984992 0 239000 -2.984992 -2.984992 -0.0022429415 -0.022487036 -0.034436729 0.050194941 -2.984992 0 239100 -2.984992 -2.984992 0.014544556 0.012904919 0.0068759155 0.023852833 -2.984992 0 239200 -2.984992 -2.984992 0.0052521175 0.0092721929 0.0079175039 -0.0014333443 -2.984992 0 239300 -2.984992 -2.984992 -0.0019357597 0.0097215591 -0.011751786 -0.0037770525 -2.984992 0 239400 -2.984992 -2.984992 -0.00077684124 0.00044284244 0.0025920881 -0.0053654543 -2.984992 0 239500 -2.984992 -2.984992 6.8020504e-05 5.3551919e-05 5.4609617e-05 9.5899976e-05 -2.984992 0 239600 -2.984992 -2.984992 -1.9809717e-05 -1.2817504e-05 -1.6264359e-05 -3.0347289e-05 -2.984992 0 239676 -2.984992 -2.984992 1.8179264e-08 2.0803857e-07 -1.4105054e-07 -1.2450233e-08 -2.984992 0 Loop time of 7.16531 on 1 procs for 1082 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98482740059 -2.98499203216 -2.98499203216 Force two-norm initial, final = 0.0283023 5.36188e-10 Force max component initial, final = 0.0270935 2.85406e-10 Final line search alpha, max atom move = 0.5 1.42703e-10 Iterations, force evaluations = 1082 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9468 | 6.9468 | 6.9468 | 0.0 | 96.95 Neigh | 0.0070577 | 0.0070577 | 0.0070577 | 0.0 | 0.10 Comm | 0.054196 | 0.054196 | 0.054196 | 0.0 | 0.76 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.1559 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239676 -2.9826939 -2.9826939 8.3617657 1.1691772 -0.39488745 24.311007 -2.9826939 0 239700 -2.9829123 -2.9829123 -0.51313247 -0.71079194 -0.39228937 -0.43631609 -2.9829123 0 239800 -2.9829341 -2.9829341 -0.75817422 -0.66235579 -0.50649018 -1.1056767 -2.9829341 0 239900 -2.9829349 -2.9829349 -0.0063497206 0.016035451 0.085652271 -0.12073688 -2.9829349 0 240000 -2.9829349 -2.9829349 0.030882636 0.029119802 0.031696034 0.031832071 -2.9829349 0 240100 -2.9829349 -2.9829349 0.00042996233 -0.00068216161 0.00028893876 0.0016831098 -2.9829349 0 240200 -2.9829349 -2.9829349 0.00079754581 0.00050538446 0.00060622188 0.0012810311 -2.9829349 0 240300 -2.9829349 -2.9829349 9.3336319e-05 0.00013227458 8.5507991e-05 6.2226387e-05 -2.9829349 0 240386 -2.9829349 -2.9829349 3.9107119e-09 4.1607261e-09 -1.9761065e-08 2.7332475e-08 -2.9829349 0 Loop time of 4.72482 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98269386966 -2.98293491639 -2.98293491639 Force two-norm initial, final = 0.0346329 7.05347e-10 Force max component initial, final = 0.0333498 1.47912e-10 Final line search alpha, max atom move = 0.5 7.39562e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5754 | 4.5754 | 4.5754 | 0.0 | 96.84 Neigh | 0.0096219 | 0.0096219 | 0.0096219 | 0.0 | 0.20 Comm | 0.036365 | 0.036365 | 0.036365 | 0.0 | 0.77 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240386 -2.9805331 -2.9805331 8.6948667 0.074522019 -0.041667491 26.051746 -2.9805331 0 240400 -2.9807625 -2.9807625 3.9206439 -0.47844898 4.7038499 7.5365307 -2.9807625 0 240500 -2.9808 -2.9808 -0.055541094 0.69126767 -0.37154601 -0.48634494 -2.9808 0 240600 -2.9808014 -2.9808014 0.13487698 -0.040468554 0.30033128 0.1447682 -2.9808014 0 240700 -2.9808017 -2.9808017 0.0099541727 -0.090596555 0.021939346 0.098519728 -2.9808017 0 240800 -2.9808019 -2.9808019 -0.0083275434 0.059205347 -0.091910604 0.0077226265 -2.9808019 0 240900 -2.980802 -2.980802 -0.014709341 -0.015518425 -0.012341591 -0.016268007 -2.980802 0 241000 -2.980802 -2.980802 -0.0074468539 -0.0079393254 -0.0086119444 -0.005789292 -2.980802 0 241100 -2.980802 -2.980802 0.0026452366 0.0056834005 0.001278137 0.00097417224 -2.980802 0 241136 -2.980802 -2.980802 -2.6505093e-05 -2.6012485e-05 0.0002129327 -0.00026643549 -2.980802 0 Loop time of 4.94921 on 1 procs for 750 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98053310143 -2.98080196707 -2.98080196707 Force two-norm initial, final = 0.0370543 1.0476e-06 Force max component initial, final = 0.0357557 3.65654e-07 Final line search alpha, max atom move = 1 3.65654e-07 Iterations, force evaluations = 750 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7907 | 4.7907 | 4.7907 | 0.0 | 96.80 Neigh | 0.0098283 | 0.0098283 | 0.0098283 | 0.0 | 0.20 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.02 Other | | 0.109 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241136 -2.9785056 -2.9785056 8.4457623 -0.66906392 0.33870693 25.667644 -2.9785056 0 241200 -2.9787593 -2.9787593 0.063304718 -0.38226537 0.23806909 0.33411043 -2.9787593 0 241300 -2.9787611 -2.9787611 0.077437603 0.19303901 -0.030820666 0.070094463 -2.9787611 0 241400 -2.9787612 -2.9787612 0.031768922 0.0010115716 0.076430642 0.017864553 -2.9787612 0 241500 -2.9787612 -2.9787612 -0.0016767194 -0.0023781793 -0.0022413521 -0.0004106269 -2.9787612 0 241589 -2.9787612 -2.9787612 -3.7686448e-05 0.00064571376 0.000479882 -0.0012386551 -2.9787612 0 Loop time of 3.05598 on 1 procs for 453 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 = -2.97850555395 -2.97876116206 -2.97876116206 Force two-norm initial, final = 0.0365002 2.05604e-06 Force max component initial, final = 0.0352477 1.70087e-06 Final line search alpha, max atom move = 1 1.70087e-06 Iterations, force evaluations = 453 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9593 | 2.9593 | 2.9593 | 0.0 | 96.84 Neigh | 0.0069234 | 0.0069234 | 0.0069234 | 0.0 | 0.23 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 0.76 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.02 Other | | 0.06586 | | | 2.16 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241589 -2.9766899 -2.9766899 7.8585522 -0.84776887 0.44073281 23.982693 -2.9766899 0 241600 -2.976867 -2.976867 -0.67724941 -0.35306826 -0.81142068 -0.86725929 -2.976867 0 241700 -2.9769088 -2.9769088 -0.54022502 -0.59768121 -0.46564345 -0.55735039 -2.9769088 0 241800 -2.976909 -2.976909 0.015413697 -0.00022662743 0.11951199 -0.073044272 -2.976909 0 241900 -2.976909 -2.976909 0.00017577548 -0.00027936898 0.00034501407 0.00046168135 -2.976909 0 242000 -2.976909 -2.976909 0.00027559166 0.00049952275 6.1296141e-05 0.00026595609 -2.976909 0 242057 -2.976909 -2.976909 6.8051999e-07 6.3633726e-07 7.321457e-07 6.7307702e-07 -2.976909 0 Loop time of 3.07103 on 1 procs for 468 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97668994041 -2.97690900746 -2.97690900746 Force two-norm initial, final = 0.0340883 1.73402e-09 Force max component initial, final = 0.0329519 1.00643e-09 Final line search alpha, max atom move = 0.5 5.03215e-10 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9683 | 2.9683 | 2.9683 | 0.0 | 96.66 Neigh | 0.0098217 | 0.0098217 | 0.0098217 | 0.0 | 0.32 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 0.80 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.01 Other | | 0.06789 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242057 -2.9751165 -2.9751165 6.8676158 -1.0901269 0.50548716 21.187487 -2.9751165 0 242100 -2.9752815 -2.9752815 -0.59835292 -2.6917427 1.9358812 -1.0391973 -2.9752815 0 242200 -2.975289 -2.975289 0.10487091 0.27698182 0.084559865 -0.04692897 -2.975289 0 242300 -2.9752891 -2.9752891 -0.011848554 -0.012307649 -0.0081139647 -0.015124049 -2.9752891 0 242400 -2.9752891 -2.9752891 0.0048771773 0.0069056322 -0.0055335341 0.013259434 -2.9752891 0 242458 -2.9752891 -2.9752891 4.1842277e-05 0.00014392067 -2.5837523e-06 -1.5810084e-05 -2.9752891 0 Loop time of 2.62389 on 1 procs for 401 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97511654308 -2.97528912515 -2.97528912515 Force two-norm initial, final = 0.0301381 3.02939e-07 Force max component initial, final = 0.0291266 1.97957e-07 Final line search alpha, max atom move = 0.5 9.89784e-08 Iterations, force evaluations = 401 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5378 | 2.5378 | 2.5378 | 0.0 | 96.72 Neigh | 0.006732 | 0.006732 | 0.006732 | 0.0 | 0.26 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 0.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Other | | 0.05866 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242458 -2.9737861 -2.9737861 5.7276367 -1.3199497 0.38001814 18.122842 -2.9737861 0 242500 -2.9739072 -2.9739072 0.1831277 0.5792681 -0.019428057 -0.010456952 -2.9739072 0 242600 -2.9739133 -2.9739133 -0.0053503048 -0.086606033 0.05551036 0.015044758 -2.9739133 0 242700 -2.9739135 -2.9739135 -0.02063617 -0.023618699 -0.027832976 -0.010456836 -2.9739135 0 242800 -2.9739135 -2.9739135 -0.0077286267 -0.012069589 -0.0028209307 -0.00829536 -2.9739135 0 242900 -2.9739135 -2.9739135 0.00090702233 0.00166338 0.00029284473 0.00076484221 -2.9739135 0 243000 -2.9739135 -2.9739135 0.0007701757 0.0009993797 0.0010132219 0.00029792554 -2.9739135 0 243100 -2.9739135 -2.9739135 2.0329093e-05 2.0233318e-05 2.1910416e-05 1.8843546e-05 -2.9739135 0 243117 -2.9739135 -2.9739135 8.1292388e-06 -2.3464762e-05 3.2802158e-05 1.5050321e-05 -2.9739135 0 Loop time of 4.32195 on 1 procs for 659 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 = -2.97378610472 -2.97391349303 -2.97391349303 Force two-norm initial, final = 0.0258048 6.04551e-08 Force max component initial, final = 0.0249255 4.51318e-08 Final line search alpha, max atom move = 1 4.51318e-08 Iterations, force evaluations = 659 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1887 | 4.1887 | 4.1887 | 0.0 | 96.92 Neigh | 0.005209 | 0.005209 | 0.005209 | 0.0 | 0.12 Comm | 0.032956 | 0.032956 | 0.032956 | 0.0 | 0.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.09423 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243117 -2.9726946 -2.9726946 4.7061567 -1.2463015 0.36994623 14.994825 -2.9726946 0 243200 -2.9727819 -2.9727819 -0.342706 -1.1586848 0.066900434 0.063666315 -2.9727819 0 243300 -2.9727826 -2.9727826 -0.026917384 -0.045688881 -0.054626224 0.019562954 -2.9727826 0 243400 -2.9727826 -2.9727826 -0.0048035447 -0.0028030668 -0.0090328078 -0.0025747595 -2.9727826 0 243500 -2.9727826 -2.9727826 0.0031583545 0.010792178 -0.0011017311 -0.00021538309 -2.9727826 0 243600 -2.9727826 -2.9727826 0.001059864 0.00047537793 0.001572606 0.001131608 -2.9727826 0 243700 -2.9727826 -2.9727826 2.2576311e-05 1.7020514e-05 2.857225e-05 2.2136168e-05 -2.9727826 0 243800 -2.9727826 -2.9727826 1.8977622e-05 3.470362e-05 9.3919843e-06 1.2837261e-05 -2.9727826 0 243900 -2.9727826 -2.9727826 4.1243368e-07 6.5558794e-07 5.9295208e-07 -1.1238996e-08 -2.9727826 0 244000 -2.9727826 -2.9727826 -4.6376814e-10 2.8035956e-09 2.1604617e-09 -6.3553617e-09 -2.9727826 0 244093 -2.9727826 -2.9727826 1.9250257e-11 -3.4929069e-11 1.4621527e-11 7.8058313e-11 -2.9727826 0 Loop time of 6.51271 on 1 procs for 976 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97269462266 -2.97278260707 -2.97278260707 Force two-norm initial, final = 0.021364 2.07756e-13 Force max component initial, final = 0.020632 1.07403e-13 Final line search alpha, max atom move = 1 1.07403e-13 Iterations, force evaluations = 976 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3157 | 6.3157 | 6.3157 | 0.0 | 96.97 Neigh | 0.0044308 | 0.0044308 | 0.0044308 | 0.0 | 0.07 Comm | 0.049306 | 0.049306 | 0.049306 | 0.0 | 0.76 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.02 Other | | 0.142 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244093 -2.9718329 -2.9718329 3.7307584 -0.99249846 0.30673184 11.878042 -2.9718329 0 244100 -2.9718711 -2.9718711 -0.19393567 -0.40949445 -0.32497314 0.15266057 -2.9718711 0 244200 -2.9718883 -2.9718883 0.16503473 0.32646519 0.18783172 -0.01919271 -2.9718883 0 244300 -2.9718887 -2.9718887 0.0090448657 -0.0068000593 -0.0063738598 0.040308516 -2.9718887 0 244400 -2.9718888 -2.9718888 -0.019051041 -0.019588879 -0.002624432 -0.034939813 -2.9718888 0 244500 -2.9718888 -2.9718888 -0.0033583286 -0.004043175 -0.0018398253 -0.0041919854 -2.9718888 0 244600 -2.9718888 -2.9718888 0.0030530384 0.0026093559 0.0030427412 0.0035070181 -2.9718888 0 244700 -2.9718888 -2.9718888 -0.00041523134 -0.00019829433 -0.00061542319 -0.00043197649 -2.9718888 0 244800 -2.9718888 -2.9718888 1.0482706e-06 1.1303676e-06 1.2357888e-06 7.7865545e-07 -2.9718888 0 244820 -2.9718888 -2.9718888 2.0569725e-07 -1.0183798e-06 -1.1949145e-06 2.8303861e-06 -2.9718888 0 Loop time of 4.84293 on 1 procs for 727 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97183286843 -2.97188875731 -2.97188875731 Force two-norm initial, final = 0.0169217 5.78589e-09 Force max component initial, final = 0.0163492 3.89582e-09 Final line search alpha, max atom move = 0.5 1.94791e-09 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6945 | 4.6945 | 4.6945 | 0.0 | 96.93 Neigh | 0.0039036 | 0.0039036 | 0.0039036 | 0.0 | 0.08 Comm | 0.037097 | 0.037097 | 0.037097 | 0.0 | 0.77 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1065 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244820 -2.9711935 -2.9711935 2.6652525 -0.94265621 0.21022134 8.7281925 -2.9711935 0 244900 -2.9712237 -2.9712237 -0.21408327 -0.50009925 -0.2162626 0.074112026 -2.9712237 0 245000 -2.9712246 -2.9712246 -0.011042598 -0.010591959 0.013605705 -0.036141541 -2.9712246 0 245100 -2.9712246 -2.9712246 -0.0019346442 0.0019209471 -0.010746194 0.0030213146 -2.9712246 0 245200 -2.9712246 -2.9712246 0.0014749497 0.0031289472 0.00071326437 0.00058263743 -2.9712246 0 245300 -2.9712246 -2.9712246 0.0028757949 0.0046961876 0.0038076177 0.0001235794 -2.9712246 0 245400 -2.9712246 -2.9712246 3.8035925e-05 1.0932169e-05 9.0905352e-05 1.2270254e-05 -2.9712246 0 245500 -2.9712246 -2.9712246 1.3848032e-07 5.8761343e-07 4.2229842e-07 -5.9447087e-07 -2.9712246 0 245536 -2.9712246 -2.9712246 -1.4453041e-06 -1.5634552e-06 -1.9694623e-06 -8.0299477e-07 -2.9712246 0 Loop time of 4.77907 on 1 procs for 716 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 = -2.97119354893 -2.97122463497 -2.97122463497 Force two-norm initial, final = 0.0124661 3.7315e-09 Force max component initial, final = 0.0120171 2.71211e-09 Final line search alpha, max atom move = 1 2.71211e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6345 | 4.6345 | 4.6345 | 0.0 | 96.97 Neigh | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 0.09 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.76 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1035 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245536 -2.9707673 -2.9707673 1.7888539 -0.62282718 0.14432157 5.8450672 -2.9707673 0 245600 -2.9707811 -2.9707811 0.34951752 0.10577265 0.2104694 0.73231052 -2.9707811 0 245700 -2.9707813 -2.9707813 0.0062585713 -0.0013526479 0.0047199496 0.015408412 -2.9707813 0 245800 -2.9707813 -2.9707813 0.0026955238 0.00020482444 0.0029629561 0.004918791 -2.9707813 0 245891 -2.9707813 -2.9707813 -2.5883491e-08 4.9927943e-05 -5.3434856e-05 3.429263e-06 -2.9707813 0 Loop time of 2.34587 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97076725886 -2.97078125621 -2.97078125621 Force two-norm initial, final = 0.00834292 1.71695e-07 Force max component initial, final = 0.00804931 7.35953e-08 Final line search alpha, max atom move = 0.5 3.67976e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2746 | 2.2746 | 2.2746 | 0.0 | 96.96 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.07 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.77 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Other | | 0.05104 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245891 -2.9705511 -2.9705511 1.0188027 -0.16646516 0.11867564 3.1041977 -2.9705511 0 245900 -2.9705541 -2.9705541 -0.40648666 -0.41868672 -0.32061273 -0.48016054 -2.9705541 0 246000 -2.9705549 -2.9705549 -0.0038364005 -0.056700752 -0.001397936 0.046589486 -2.9705549 0 246100 -2.9705549 -2.9705549 0.0032843417 0.0034836712 0.003090164 0.0032791899 -2.9705549 0 246200 -2.9705549 -2.9705549 -0.00052970614 0.0070637193 -0.0018436385 -0.0068091992 -2.9705549 0 246300 -2.9705549 -2.9705549 4.0139394e-06 1.1010163e-05 2.212303e-05 -2.1091375e-05 -2.9705549 0 246318 -2.9705549 -2.9705549 -0.00013680346 1.674437e-05 -0.00014411236 -0.00028304238 -2.9705549 0 Loop time of 2.75182 on 1 procs for 427 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 = -2.97055106452 -2.97055489833 -2.97055489833 Force two-norm initial, final = 0.00440676 4.3921e-07 Force max component initial, final = 0.00427545 3.8984e-07 Final line search alpha, max atom move = 1 3.8984e-07 Iterations, force evaluations = 427 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6717 | 2.6717 | 2.6717 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 0.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.02 Other | | 0.05919 | | | 2.15 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: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246318 -2.9705397 -2.9705397 0.10101454 0.0574895 0.0073613224 0.2381928 -2.9705397 0 246400 -2.9705397 -2.9705397 -0.0029101853 0.003123462 -0.008022389 -0.003831629 -2.9705397 0 246500 -2.9705397 -2.9705397 0.0013981554 0.00050995172 0.0020653222 0.0016191923 -2.9705397 0 246586 -2.9705397 -2.9705397 -4.1202266e-05 -7.202458e-05 -2.5777484e-05 -2.5804733e-05 -2.9705397 0 Loop time of 1.78303 on 1 procs for 268 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 = -2.97053971881 -2.97053974087 -2.97053974087 Force two-norm initial, final = 0.000346034 1.27838e-07 Force max component initial, final = 0.000328093 9.9209e-08 Final line search alpha, max atom move = 1 9.9209e-08 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 0.75 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Other | | 0.03935 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246586 -2.9707335 -2.9707335 -0.7940542 0.21477042 -0.043964565 -2.5529685 -2.9707335 0 246600 -2.9707357 -2.9707357 -0.027131556 -0.1291193 -0.063133561 0.1108582 -2.9707357 0 246700 -2.9707362 -2.9707362 0.028248108 0.03822082 0.029172776 0.017350729 -2.9707362 0 246800 -2.9707362 -2.9707362 -0.00038042353 -5.736504e-05 0.00014251371 -0.0012264193 -2.9707362 0 246900 -2.9707362 -2.9707362 -3.1562364e-05 -3.8407359e-05 -3.6519053e-05 -1.976068e-05 -2.9707362 0 247000 -2.9707362 -2.9707362 1.0596853e-06 9.2526926e-07 1.3746396e-06 8.791469e-07 -2.9707362 0 247100 -2.9707362 -2.9707362 9.5190405e-07 1.7875314e-06 3.6686735e-08 1.031494e-06 -2.9707362 0 247173 -2.9707362 -2.9707362 -1.6097954e-07 -3.9166036e-07 5.18115e-08 -1.4308975e-07 -2.9707362 0 Loop time of 3.92296 on 1 procs for 587 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 = -2.97073351687 -2.97073622228 -2.97073622228 Force two-norm initial, final = 0.00363054 5.98525e-10 Force max component initial, final = 0.00351655 5.39449e-10 Final line search alpha, max atom move = 1 5.39449e-10 Iterations, force evaluations = 587 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8074 | 3.8074 | 3.8074 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029615 | 0.029615 | 0.029615 | 0.0 | 0.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.02 Other | | 0.08519 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247173 -2.9711355 -2.9711355 -1.6011752 0.47379496 -0.13777841 -5.1395422 -2.9711355 0 247200 -2.9711459 -2.9711459 -0.41721416 -0.36581461 -0.28768311 -0.59814477 -2.9711459 0 247300 -2.971147 -2.971147 -0.075162846 -0.074521192 -0.13964973 -0.011317616 -2.971147 0 247400 -2.971147 -2.971147 -0.0066505264 -0.014270322 -0.0073941267 0.001712869 -2.971147 0 247500 -2.9711471 -2.9711471 -0.0039621161 -0.014788309 -6.0814865e-05 0.0029627753 -2.9711471 0 247600 -2.9711471 -2.9711471 0.00079313717 -0.0042117025 -0.00087085038 0.0074619644 -2.9711471 0 247700 -2.9711471 -2.9711471 -0.00098224475 -0.00082037889 -0.00044191598 -0.0016844394 -2.9711471 0 247800 -2.9711471 -2.9711471 4.8965304e-05 7.6253051e-05 4.9686048e-05 2.0956813e-05 -2.9711471 0 247880 -2.9711471 -2.9711471 -2.4426444e-08 -2.9255657e-07 6.800309e-07 -4.6075366e-07 -2.9711471 0 Loop time of 4.65898 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97113550334 -2.97114705257 -2.97114705257 Force two-norm initial, final = 0.00732448 1.02263e-08 Force max component initial, final = 0.00707892 2.72042e-09 Final line search alpha, max atom move = 0.5 1.36021e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5189 | 4.5189 | 4.5189 | 0.0 | 96.99 Neigh | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.04 Comm | 0.035221 | 0.035221 | 0.035221 | 0.0 | 0.76 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.1019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247880 -2.9717492 -2.9717492 -2.4142588 0.68353647 -0.19973513 -7.7265777 -2.9717492 0 247900 -2.9717724 -2.9717724 -0.12385243 0.23466451 -1.3259334 0.71971157 -2.9717724 0 248000 -2.9717758 -2.9717758 -0.0035630182 -0.017401346 0.00019534135 0.0065169502 -2.9717758 0 248100 -2.9717758 -2.9717758 -0.0071821617 -0.0093749063 -0.0094764447 -0.0026951342 -2.9717758 0 248200 -2.9717758 -2.9717758 -0.0011868116 -0.0010106476 -0.00063447054 -0.0019153166 -2.9717758 0 248256 -2.9717758 -2.9717758 9.6746959e-06 1.7605214e-05 5.7148281e-06 5.7040459e-06 -2.9717758 0 Loop time of 2.5242 on 1 procs for 376 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97174919723 -2.97177584042 -2.97177584042 Force two-norm initial, final = 0.0110085 2.94901e-07 Force max component initial, final = 0.0106407 5.78527e-08 Final line search alpha, max atom move = 0.5 2.89264e-08 Iterations, force evaluations = 376 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4483 | 2.4483 | 2.4483 | 0.0 | 96.99 Neigh | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.07 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 0.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.02 Other | | 0.05453 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248256 -2.9725831 -2.9725831 -3.2593476 0.79767997 -0.30728356 -10.268439 -2.9725831 0 248300 -2.9726283 -2.9726283 -0.3631956 -0.47055286 -0.3403293 -0.27870463 -2.9726283 0 248400 -2.972631 -2.972631 0.031900137 -0.13232273 0.16602401 0.061999133 -2.972631 0 248500 -2.9726311 -2.9726311 0.060280061 0.078049243 0.018774705 0.084016236 -2.9726311 0 248600 -2.9726312 -2.9726312 -0.019160465 -0.021922706 -0.032780417 -0.0027782716 -2.9726312 0 248700 -2.9726312 -2.9726312 0.014427734 0.0045565167 0.021233489 0.017493198 -2.9726312 0 248800 -2.9726312 -2.9726312 0.000132512 0.00035675363 -0.00050282959 0.00054361197 -2.9726312 0 248900 -2.9726312 -2.9726312 -3.1882641e-05 -5.0579773e-05 -5.1123373e-05 6.0552216e-06 -2.9726312 0 248914 -2.9726312 -2.9726312 -0.00012368977 -0.0001457063 -0.00010262877 -0.00012273424 -2.9726312 0 Loop time of 4.38895 on 1 procs for 658 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 = -2.97258312646 -2.97263116904 -2.97263116904 Force two-norm initial, final = 0.0146207 3.0299e-07 Force max component initial, final = 0.0141383 2.00559e-07 Final line search alpha, max atom move = 1 2.00559e-07 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 96.99 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.05 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.75 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.02 Other | | 0.09584 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248914 -2.9736473 -2.9736473 -3.9733795 1.0269747 -0.29491997 -12.652193 -2.9736473 0 249000 -2.973722 -2.973722 0.03958187 0.12282708 -0.001951346 -0.0021301213 -2.973722 0 249100 -2.9737224 -2.9737224 0.087705964 0.22169121 0.054925491 -0.013498812 -2.9737224 0 249200 -2.9737225 -2.9737225 0.0056756021 0.0029506934 0.006179573 0.00789654 -2.9737225 0 249300 -2.9737225 -2.9737225 0.00076163775 0.0023242384 0.0013170681 -0.0013563932 -2.9737225 0 249400 -2.9737225 -2.9737225 -0.00057731363 -0.00099729431 -0.0008032024 6.8555803e-05 -2.9737225 0 249500 -2.9737225 -2.9737225 1.9059695e-06 1.7216667e-06 2.3786899e-06 1.617552e-06 -2.9737225 0 249600 -2.9737225 -2.9737225 -1.8218786e-08 -1.5673404e-08 -1.7977179e-08 -2.1005774e-08 -2.9737225 0 249620 -2.9737225 -2.9737225 -1.1600259e-10 1.0006375e-09 -1.3040678e-09 -4.4577423e-11 -2.9737225 0 Loop time of 4.65385 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97364731072 -2.97372246078 -2.97372246078 Force two-norm initial, final = 0.0180247 9.68989e-12 Force max component initial, final = 0.0174156 2.14887e-12 Final line search alpha, max atom move = 0.5 1.07444e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5146 | 4.5146 | 4.5146 | 0.0 | 97.01 Neigh | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.04 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 0.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52010 Ave neighs/atom = 448.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249620 -2.9749486 -2.9749486 -4.835771 0.98830871 -0.37198049 -15.123641 -2.9749486 0 249700 -2.9750563 -2.9750563 0.3487412 0.31477906 0.42856648 0.30287805 -2.9750563 0 249800 -2.9750574 -2.9750574 -0.0077727174 -0.015195048 -0.011702873 0.0035797693 -2.9750574 0 249900 -2.9750574 -2.9750574 -0.002038947 0.0015073539 0.011614549 -0.019238744 -2.9750574 0 250000 -2.9750574 -2.9750574 -0.00086512861 -0.0023519838 0.002087397 -0.002330799 -2.9750574 0 250100 -2.9750574 -2.9750574 -6.6399863e-06 -1.699375e-05 -1.0852082e-06 -1.841001e-06 -2.9750574 0 250200 -2.9750574 -2.9750574 3.0712483e-06 1.9597221e-06 4.1920686e-06 3.0619541e-06 -2.9750574 0 250300 -2.9750574 -2.9750574 -5.3509078e-08 9.0803655e-08 -7.322695e-08 -1.7810394e-07 -2.9750574 0 250400 -2.9750574 -2.9750574 -1.662567e-09 7.0335844e-09 -1.2866127e-08 8.4484138e-10 -2.9750574 0 250455 -2.9750574 -2.9750574 8.1509109e-11 3.8704217e-10 2.9561812e-10 -4.3813296e-10 -2.9750574 0 Loop time of 5.60092 on 1 procs for 835 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 = -2.97494861463 -2.97505738091 -2.97505738091 Force two-norm initial, final = 0.0215176 9.0564e-13 Force max component initial, final = 0.0208105 6.02884e-13 Final line search alpha, max atom move = 1 6.02884e-13 Iterations, force evaluations = 835 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4341 | 5.4341 | 5.4341 | 0.0 | 97.02 Neigh | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.03 Comm | 0.042353 | 0.042353 | 0.042353 | 0.0 | 0.76 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.02 Other | | 0.1217 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250455 -2.9764916 -2.9764916 -5.5764372 0.95863186 -0.383418 -17.304525 -2.9764916 0 250500 -2.9766328 -2.9766328 0.57299042 0.54582912 0.73502054 0.43812158 -2.9766328 0 250600 -2.9766375 -2.9766375 0.04073105 0.00064067955 0.037793382 0.083759087 -2.9766375 0 250700 -2.9766376 -2.9766376 0.0058515141 -0.0017507276 0.009700835 0.0096044349 -2.9766376 0 250800 -2.9766376 -2.9766376 0.0027808798 -0.0035814707 0.011108621 0.00081548925 -2.9766376 0 250900 -2.9766376 -2.9766376 0.0025153787 0.0023714857 0.0024055854 0.002769065 -2.9766376 0 251000 -2.9766376 -2.9766376 0.00065552261 0.00012423845 0.0018077912 3.4538141e-05 -2.9766376 0 251100 -2.9766376 -2.9766376 0.0011654572 0.0018444796 0.00083036698 0.00082152506 -2.9766376 0 251200 -2.9766376 -2.9766376 -0.00072191847 -0.00062267593 -0.0011141351 -0.00042894438 -2.9766376 0 251300 -2.9766376 -2.9766376 -1.0712147e-05 -1.4677066e-05 5.6757641e-05 -7.4217017e-05 -2.9766376 0 251400 -2.9766376 -2.9766376 -5.8376363e-06 -2.5017402e-06 -6.4510904e-06 -8.5600782e-06 -2.9766376 0 251429 -2.9766376 -2.9766376 4.5425689e-07 -3.8440186e-08 4.5202573e-07 9.4918512e-07 -2.9766376 0 Loop time of 6.48137 on 1 procs for 974 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97649164033 -2.97663763436 -2.97663763436 Force two-norm initial, final = 0.0246126 2.13179e-09 Force max component initial, final = 0.0238017 1.30558e-09 Final line search alpha, max atom move = 0.5 6.52792e-10 Iterations, force evaluations = 974 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2874 | 6.2874 | 6.2874 | 0.0 | 97.01 Neigh | 0.0038638 | 0.0038638 | 0.0038638 | 0.0 | 0.06 Comm | 0.048374 | 0.048374 | 0.048374 | 0.0 | 0.75 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.02 Other | | 0.1405 | | | 2.17 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: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251429 -2.9782679 -2.9782679 -6.2991738 0.72779135 -0.39594283 -19.22937 -2.9782679 0 251500 -2.9784485 -2.9784485 -0.34406864 -0.50064914 0.81925878 -1.3508156 -2.9784485 0 251600 -2.978452 -2.978452 0.012168254 0.085427291 -0.071250236 0.022327707 -2.978452 0 251700 -2.9784521 -2.9784521 -0.0052926515 -0.046830796 0.029082356 0.0018704855 -2.9784521 0 251800 -2.9784521 -2.9784521 -0.0016673614 0.013648028 -0.013725226 -0.0049248863 -2.9784521 0 251900 -2.9784521 -2.9784521 -4.2470398e-06 -0.00042852386 0.00045243169 -3.6648951e-05 -2.9784521 0 252000 -2.9784521 -2.9784521 0.00021334287 0.0008407782 -9.0511743e-05 -0.00011023786 -2.9784521 0 252100 -2.9784521 -2.9784521 6.2758779e-07 1.2687804e-05 5.9777201e-06 -1.678276e-05 -2.9784521 0 252133 -2.9784521 -2.9784521 -2.7826154e-07 -1.9732852e-07 -4.5233598e-07 -1.8512013e-07 -2.9784521 0 Loop time of 4.66774 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97826785543 -2.97845209417 -2.97845209417 Force two-norm initial, final = 0.0273346 1.62461e-09 Force max component initial, final = 0.0264369 6.21596e-10 Final line search alpha, max atom move = 0.5 3.10798e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5216 | 4.5216 | 4.5216 | 0.0 | 96.87 Neigh | 0.0051382 | 0.0051382 | 0.0051382 | 0.0 | 0.11 Comm | 0.036698 | 0.036698 | 0.036698 | 0.0 | 0.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.02 Other | | 0.1034 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252133 -2.9802464 -2.9802464 -6.8948183 0.46708031 -0.32648448 -20.825051 -2.9802464 0 252200 -2.9804596 -2.9804596 1.674077 1.8603839 3.2553015 -0.093454319 -2.9804596 0 252300 -2.9804638 -2.9804638 0.023252457 0.054322184 0.059046545 -0.043611358 -2.9804638 0 252400 -2.9804641 -2.9804641 0.042239044 0.060878412 0.049009567 0.016829154 -2.9804641 0 252500 -2.9804641 -2.9804641 -0.0020550489 -0.007131569 -0.00018279451 0.0011492167 -2.9804641 0 252600 -2.9804641 -2.9804641 -0.00040174646 0.0006456613 -0.00085685716 -0.00099404351 -2.9804641 0 252700 -2.9804641 -2.9804641 2.6828334e-06 -2.7182556e-08 5.1393222e-06 2.9363604e-06 -2.9804641 0 252800 -2.9804641 -2.9804641 -2.4477707e-07 -7.5927266e-08 -3.9647531e-07 -2.6192863e-07 -2.9804641 0 252839 -2.9804641 -2.9804641 5.1590081e-11 1.1089137e-10 -2.5982898e-12 4.6477162e-11 -2.9804641 0 Loop time of 4.59739 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98024639463 -2.98046408528 -2.98046408528 Force two-norm initial, final = 0.0295788 4.49028e-11 Force max component initial, final = 0.0286159 1.26058e-11 Final line search alpha, max atom move = 0.5 6.30288e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4565 | 4.4565 | 4.4565 | 0.0 | 96.93 Neigh | 0.0044327 | 0.0044327 | 0.0044327 | 0.0 | 0.10 Comm | 0.035361 | 0.035361 | 0.035361 | 0.0 | 0.77 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.1002 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252839 -2.9823553 -2.9823553 -7.0607963 -0.024349469 -0.062467629 -21.095572 -2.9823553 0 252900 -2.9825791 -2.9825791 -0.39728765 -1.3931633 0.36855559 -0.16725523 -2.9825791 0 253000 -2.9825865 -2.9825865 -0.029306805 0.050570283 -0.0755371 -0.062953599 -2.9825865 0 253100 -2.9825866 -2.9825866 -0.030170551 -0.029839071 -0.12980701 0.069134429 -2.9825866 0 253200 -2.9825867 -2.9825867 -0.0092616457 -0.0023034517 -0.0074267937 -0.018054692 -2.9825867 0 253300 -2.9825867 -2.9825867 -0.00084294021 -0.0044719798 -0.0094848744 0.011428034 -2.9825867 0 253400 -2.9825867 -2.9825867 0.0065661232 0.0027165921 0.0053349714 0.011646806 -2.9825867 0 253500 -2.9825867 -2.9825867 -7.6145488e-05 0.0014284041 0.0024536678 -0.0041105084 -2.9825867 0 253600 -2.9825867 -2.9825867 -0.00028075264 -0.0020429913 0.0015447095 -0.00034397613 -2.9825867 0 253700 -2.9825867 -2.9825867 0.00090055229 0.0010453961 -6.1033269e-05 0.001717294 -2.9825867 0 253800 -2.9825867 -2.9825867 -0.00035217447 -0.00050518055 -0.00019522545 -0.00035611741 -2.9825867 0 253900 -2.9825867 -2.9825867 -1.097303e-05 1.4026999e-05 -1.0028032e-05 -3.6918056e-05 -2.9825867 0 254000 -2.9825867 -2.9825867 -6.8922874e-07 -2.8754943e-06 2.9236596e-06 -2.1158515e-06 -2.9825867 0 254015 -2.9825867 -2.9825867 1.6658108e-06 -5.3341229e-07 1.4960219e-06 4.0348229e-06 -2.9825867 0 Loop time of 7.76278 on 1 procs for 1176 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 = -2.98235529411 -2.98258667425 -2.98258667425 Force two-norm initial, final = 0.0299861 6.58553e-09 Force max component initial, final = 0.0289716 5.5416e-09 Final line search alpha, max atom move = 1 5.5416e-09 Iterations, force evaluations = 1176 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5263 | 7.5263 | 7.5263 | 0.0 | 96.95 Neigh | 0.0049129 | 0.0049129 | 0.0049129 | 0.0 | 0.06 Comm | 0.059366 | 0.059366 | 0.059366 | 0.0 | 0.76 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.02 Other | | 0.1706 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254015 -2.9844474 -2.9844474 -6.8304286 -0.70123823 0.3161087 -20.106156 -2.9844474 0 254100 -2.9846576 -2.9846576 -0.21892667 -1.2494525 1.0194665 -0.42679402 -2.9846576 0 254200 -2.9846622 -2.9846622 0.047476979 0.12978562 0.043985789 -0.031340469 -2.9846622 0 254300 -2.9846622 -2.9846622 -0.031637832 0.020869046 -0.067712664 -0.048069877 -2.9846622 0 254400 -2.9846623 -2.9846623 0.00056812374 -7.959827e-05 -0.00043644234 0.0022204118 -2.9846623 0 254500 -2.9846623 -2.9846623 -2.7838605e-05 8.2603507e-05 5.5975347e-05 -0.00022209467 -2.9846623 0 254600 -2.9846623 -2.9846623 -3.0586089e-06 -6.0947173e-06 -8.707558e-06 5.6264486e-06 -2.9846623 0 254700 -2.9846623 -2.9846623 3.3516156e-07 3.6723314e-07 4.3835264e-07 1.998989e-07 -2.9846623 0 254749 -2.9846623 -2.9846623 -1.7704164e-09 -1.5803576e-09 -1.2448854e-09 -2.4860063e-09 -2.9846623 0 Loop time of 4.88289 on 1 procs for 734 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 = -2.98444741483 -2.98466227591 -2.98466227591 Force two-norm initial, final = 0.0286204 9.37565e-12 Force max component initial, final = 0.0275977 3.41258e-12 Final line search alpha, max atom move = 1 3.41258e-12 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7332 | 4.7332 | 4.7332 | 0.0 | 96.93 Neigh | 0.0046067 | 0.0046067 | 0.0046067 | 0.0 | 0.09 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 0.79 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.1058 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254749 -2.9863002 -2.9863002 -5.966519 -1.552639 0.90518017 -17.252098 -2.9863002 0 254800 -2.9864523 -2.9864523 -0.025976195 -0.46377269 0.32680691 0.059037202 -2.9864523 0 254900 -2.9864574 -2.9864574 -0.34702993 -0.43402362 -0.074747778 -0.53231839 -2.9864574 0 255000 -2.9864576 -2.9864576 -0.0030096451 -0.049003036 0.035604413 0.004369687 -2.9864576 0 255100 -2.9864576 -2.9864576 0.01784049 0.0076095858 0.023602207 0.022309677 -2.9864576 0 255200 -2.9864576 -2.9864576 -0.007893713 -0.0066553802 -0.0066248156 -0.010400943 -2.9864576 0 255300 -2.9864576 -2.9864576 -3.6549252e-05 6.9180753e-05 6.7725004e-05 -0.00024655351 -2.9864576 0 255390 -2.9864576 -2.9864576 9.6404471e-06 -7.1987334e-06 8.5708568e-05 -4.9588493e-05 -2.9864576 0 Loop time of 4.36163 on 1 procs for 641 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 = -2.986300185 -2.98645764724 -2.98645764724 Force two-norm initial, final = 0.0246739 1.62158e-07 Force max component initial, final = 0.0236682 1.17533e-07 Final line search alpha, max atom move = 1 1.17533e-07 Iterations, force evaluations = 641 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2289 | 4.2289 | 4.2289 | 0.0 | 96.96 Neigh | 0.003454 | 0.003454 | 0.003454 | 0.0 | 0.08 Comm | 0.033028 | 0.033028 | 0.033028 | 0.0 | 0.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Other | | 0.09543 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255390 -2.987625 -2.987625 -4.3873605 -2.5524637 1.5787673 -12.188385 -2.987625 0 255400 -2.9876828 -2.9876828 0.95375869 4.2137937 -5.7238755 4.3713579 -2.9876828 0 255500 -2.9876994 -2.9876994 0.50440426 0.24320438 1.1235278 0.1464806 -2.9876994 0 255600 -2.9877005 -2.9877005 0.012055404 0.036810782 -0.095415221 0.094770651 -2.9877005 0 255700 -2.9877005 -2.9877005 -0.028549514 -0.041710562 -0.0043843119 -0.039553667 -2.9877005 0 255800 -2.9877005 -2.9877005 -0.0026058977 0.0082591132 -0.0096524318 -0.0064243743 -2.9877005 0 255900 -2.9877005 -2.9877005 -0.0024053846 -0.003964517 -0.00097335043 -0.0022782865 -2.9877005 0 256000 -2.9877005 -2.9877005 0.00024621273 0.0011858833 -0.00084667652 0.00039943138 -2.9877005 0 256100 -2.9877005 -2.9877005 -7.115522e-08 1.0301246e-06 2.0294499e-06 -3.2730401e-06 -2.9877005 0 256101 -2.9877005 -2.9877005 -7.115522e-08 1.0301246e-06 2.0294499e-06 -3.2730401e-06 -2.9877005 0 Loop time of 4.74688 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98762499856 -2.98770054227 -2.98770054227 Force two-norm initial, final = 0.0178153 1.53728e-08 Force max component initial, final = 0.0167143 4.48871e-09 Final line search alpha, max atom move = 0.5 2.24435e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6043 | 4.6043 | 4.6043 | 0.0 | 97.00 Neigh | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 0.05 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 0.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.1034 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 256101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256101 -2.9881734 -2.9881734 -1.7578196 -3.1671004 2.589731 -4.6960894 -2.9881734 0 256200 -2.9881848 -2.9881848 -0.064418528 -0.2518944 -0.083676111 0.14231493 -2.9881848 0 256300 -2.9881848 -2.9881848 0.005601539 7.0336758e-06 0.030438191 -0.013640608 -2.9881848 0 256400 -2.9881848 -2.9881848 0.0012513034 0.0021715695 -0.0067654372 0.0083477781 -2.9881848 0 256500 -2.9881848 -2.9881848 0.0042585036 -0.0048493432 0.0033415356 0.014283319 -2.9881848 0 256600 -2.9881848 -2.9881848 -0.0047010928 -0.009632941 -0.0032354189 -0.0012349187 -2.9881848 0 256700 -2.9881848 -2.9881848 -0.00071580354 0.00024727241 -0.0010183792 -0.0013763038 -2.9881848 0 256800 -2.9881848 -2.9881848 0.00031582676 0.00083715783 0.00060986366 -0.00049954122 -2.9881848 0 256900 -2.9881848 -2.9881848 -0.00022817985 -0.00028544614 -0.00026339745 -0.00013569597 -2.9881848 0 257000 -2.9881848 -2.9881848 8.992075e-05 0.00012167082 0.00011064078 3.7450651e-05 -2.9881848 0 257094 -2.9881848 -2.9881848 2.669621e-06 2.1441081e-06 1.8597839e-06 4.0049709e-06 -2.9881848 0 Loop time of 6.56546 on 1 procs for 993 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 = -2.98817335669 -2.98818484953 -2.98818484953 Force two-norm initial, final = 0.00872918 7.4285e-09 Force max component initial, final = 0.00643803 5.49067e-09 Final line search alpha, max atom move = 1 5.49067e-09 Iterations, force evaluations = 993 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3688 | 6.3688 | 6.3688 | 0.0 | 97.01 Neigh | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.03 Comm | 0.049572 | 0.049572 | 0.049572 | 0.0 | 0.76 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.02 Other | | 0.144 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257094 -2.9878926 -2.9878926 0.90610079 -3.7275811 3.4396731 3.0062103 -2.9878926 0 257100 -2.9878966 -2.9878966 -0.04555567 0.060934236 -0.11476731 -0.082833935 -2.9878966 0 257200 -2.9878979 -2.9878979 -0.010753948 -0.047445287 -0.0045690206 0.019752463 -2.9878979 0 257300 -2.9878979 -2.9878979 -0.01939952 -0.021353589 -0.0040532273 -0.032791744 -2.9878979 0 257400 -2.9878979 -2.9878979 -0.00034622482 0.00081595207 -0.00075696033 -0.0010976662 -2.9878979 0 257500 -2.9878979 -2.9878979 5.4276313e-07 -3.9586141e-06 5.5166834e-06 7.0220048e-08 -2.9878979 0 257600 -2.9878979 -2.9878979 -1.4525475e-06 -9.6996321e-07 -3.5489823e-06 1.6130296e-07 -2.9878979 0 257700 -2.9878979 -2.9878979 1.0535775e-06 1.8070797e-06 1.2934001e-06 6.0252669e-08 -2.9878979 0 257718 -2.9878979 -2.9878979 2.1317269e-07 -1.3222582e-08 8.1415188e-07 -1.6141123e-07 -2.9878979 0 Loop time of 4.07027 on 1 procs for 624 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 = -2.9878926031 -2.98789793841 -2.98789793841 Force two-norm initial, final = 0.00816954 1.27802e-09 Force max component initial, final = 0.00510971 1.11592e-09 Final line search alpha, max atom move = 1 1.11592e-09 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9493 | 3.9493 | 3.9493 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 0.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.08945 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257718 -2.9869776 -2.9869776 3.2796551 -3.7367514 3.9280114 9.6477054 -2.9869776 0 257800 -2.9870198 -2.9870198 0.011584694 0.090543065 -0.25852867 0.20273969 -2.9870198 0 257900 -2.9870202 -2.9870202 0.0033054627 0.039592418 0.08511637 -0.1147924 -2.9870202 0 258000 -2.9870202 -2.9870202 -0.018236487 -0.053764046 -0.0027468177 0.0018014023 -2.9870202 0 258100 -2.9870202 -2.9870202 0.0065024107 -0.0048348619 -0.001255282 0.025597376 -2.9870202 0 258200 -2.9870202 -2.9870202 -7.5664964e-05 -0.00058238797 -0.0003674277 0.00072282078 -2.9870202 0 258300 -2.9870202 -2.9870202 -5.1174441e-05 -0.00010785245 -7.7457513e-05 3.1786641e-05 -2.9870202 0 258400 -2.9870202 -2.9870202 -1.9953967e-06 -2.8868276e-06 -2.2810088e-06 -8.1835369e-07 -2.9870202 0 258442 -2.9870202 -2.9870202 -3.068093e-09 -1.1920807e-08 -8.18309e-10 3.5348372e-09 -2.9870202 0 Loop time of 4.70649 on 1 procs for 724 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9869776193 -2.98702019448 -2.98702019448 Force two-norm initial, final = 0.0156068 4.43578e-10 Force max component initial, final = 0.0132257 8.27334e-11 Final line search alpha, max atom move = 0.5 4.13667e-11 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5659 | 4.5659 | 4.5659 | 0.0 | 97.01 Neigh | 0.0035 | 0.0035 | 0.0035 | 0.0 | 0.07 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.74 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.1015 | | | 2.16 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258442 -2.9858793 -2.9858793 4.1523252 0.86234169 -0.079316937 11.673951 -2.9858793 0 258500 -2.985939 -2.985939 -0.045458299 0.34508317 -0.66784023 0.18638216 -2.985939 0 258600 -2.9859404 -2.9859404 0.0022522598 0.032291862 -0.0056936297 -0.019841453 -2.9859404 0 258700 -2.9859404 -2.9859404 -0.02657896 -0.055815494 0.001368067 -0.025289454 -2.9859404 0 258800 -2.9859404 -2.9859404 0.0025846428 0.002109709 0.0026081445 0.0030360748 -2.9859404 0 258900 -2.9859404 -2.9859404 7.3334669e-06 6.9921794e-06 1.8077321e-05 -3.0691e-06 -2.9859404 0 259000 -2.9859404 -2.9859404 2.5778554e-08 2.033816e-07 7.6962891e-07 -8.9567485e-07 -2.9859404 0 259100 -2.9859404 -2.9859404 -9.4525431e-10 -4.0571614e-10 -8.7564522e-10 -1.5544016e-09 -2.9859404 0 259200 -2.9859404 -2.9859404 -1.9688966e-10 -8.5351896e-12 -1.773606e-10 -4.0477318e-10 -2.9859404 0 259293 -2.9859404 -2.9859404 -7.9773585e-11 -1.9276024e-10 -3.6032177e-13 -4.6200192e-11 -2.9859404 0 Loop time of 5.62615 on 1 procs for 851 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 = -2.98587933938 -2.98594042932 -2.98594042932 Force two-norm initial, final = 0.0166646 2.9682e-13 Force max component initial, final = 0.0160065 2.64368e-13 Final line search alpha, max atom move = 1 2.64368e-13 Iterations, force evaluations = 851 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4567 | 5.4567 | 5.4567 | 0.0 | 96.99 Neigh | 0.004812 | 0.004812 | 0.004812 | 0.0 | 0.09 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 0.74 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.1219 | | | 2.17 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259293 -2.9845131 -2.9845131 5.0368127 -3.2563314 3.4793791 14.88739 -2.9845131 0 259300 -2.9845808 -2.9845808 -0.61090784 -0.99389861 -0.91904062 0.080215704 -2.9845808 0 259400 -2.9846102 -2.9846102 0.10899763 0.051936402 -0.03227753 0.30733401 -2.9846102 0 259500 -2.9846103 -2.9846103 -0.026400864 -0.055158466 -0.058926235 0.034882109 -2.9846103 0 259600 -2.9846103 -2.9846103 -0.0089917752 0.0030627164 0.0064907016 -0.036528743 -2.9846103 0 259700 -2.9846103 -2.9846103 0.0082932361 0.0068322022 -0.011492256 0.029539762 -2.9846103 0 259800 -2.9846103 -2.9846103 0.006678003 0.0038196764 0.005312358 0.010901975 -2.9846103 0 259900 -2.9846103 -2.9846103 0.00074497528 -0.00054911604 0.0029042121 -0.00012017026 -2.9846103 0 259927 -2.9846103 -2.9846103 -1.5966557e-05 9.8068215e-06 -1.82754e-05 -3.9431092e-05 -2.9846103 0 Loop time of 4.27862 on 1 procs for 634 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98451310721 -2.98461031495 -2.98461031495 Force two-norm initial, final = 0.0221831 2.61882e-07 Force max component initial, final = 0.0204177 5.40751e-08 Final line search alpha, max atom move = 0.5 2.70376e-08 Iterations, force evaluations = 634 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.147 | 4.147 | 4.147 | 0.0 | 96.92 Neigh | 0.004632 | 0.004632 | 0.004632 | 0.0 | 0.11 Comm | 0.032445 | 0.032445 | 0.032445 | 0.0 | 0.76 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.01 Other | | 0.09371 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259927 -2.9831379 -2.9831379 5.4284905 -2.782017 3.2110866 15.856402 -2.9831379 0 260000 -2.9832412 -2.9832412 1.0689323 2.1400734 1.1914755 -0.12475206 -2.9832412 0 260100 -2.983243 -2.983243 -0.039100564 -0.082156208 -0.046965363 0.011819879 -2.983243 0 260200 -2.9832431 -2.9832431 -0.00096181967 -0.00010659367 0.00025177748 -0.0030306428 -2.9832431 0 260300 -2.9832431 -2.9832431 0.00011921498 3.8923905e-05 0.00010484612 0.0002138749 -2.9832431 0 260400 -2.9832431 -2.9832431 -1.6814166e-05 -2.8838087e-05 2.2035281e-05 -4.3639693e-05 -2.9832431 0 260500 -2.9832431 -2.9832431 3.3224063e-06 -1.5047637e-05 -5.6024976e-06 3.0617353e-05 -2.9832431 0 260514 -2.9832431 -2.9832431 5.653564e-07 8.9404492e-07 -1.3596759e-05 1.4398783e-05 -2.9832431 0 Loop time of 3.89397 on 1 procs for 587 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 = -2.98313785429 -2.9832430695 -2.9832430695 Force two-norm initial, final = 0.023286 3.10518e-08 Force max component initial, final = 0.0217534 1.97526e-08 Final line search alpha, max atom move = 1 1.97526e-08 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7737 | 3.7737 | 3.7737 | 0.0 | 96.91 Neigh | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 0.13 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 0.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.02 Other | | 0.08421 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260514 -2.9818823 -2.9818823 5.0049353 -2.4384477 2.755552 14.697702 -2.9818823 0 260600 -2.9819724 -2.9819724 0.087796516 -0.082389388 0.15417627 0.19160267 -2.9819724 0 260700 -2.9819732 -2.9819732 0.033682838 -0.044529844 0.078282058 0.0672963 -2.9819732 0 260800 -2.9819733 -2.9819733 0.02130178 -0.0058362305 0.015901381 0.053840189 -2.9819733 0 260900 -2.9819733 -2.9819733 -6.8417108e-05 0.00019687371 -0.00027207957 -0.00013004546 -2.9819733 0 260908 -2.9819733 -2.9819733 -1.5208717e-05 -1.803062e-05 -1.3505128e-05 -1.4090403e-05 -2.9819733 0 Loop time of 2.64205 on 1 procs for 394 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98188228007 -2.98197329429 -2.98197329429 Force two-norm initial, final = 0.0215066 3.76536e-07 Force max component initial, final = 0.0201706 6.44353e-08 Final line search alpha, max atom move = 0.5 3.22177e-08 Iterations, force evaluations = 394 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5575 | 2.5575 | 2.5575 | 0.0 | 96.80 Neigh | 0.0067139 | 0.0067139 | 0.0067139 | 0.0 | 0.25 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 0.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Other | | 0.05713 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260908 -2.9808133 -2.9808133 4.3494173 -1.9598481 2.2704513 12.737649 -2.9808133 0 261000 -2.9808813 -2.9808813 -0.1127396 -0.02943477 -0.25895914 -0.049824893 -2.9808813 0 261100 -2.9808815 -2.9808815 8.590505e-05 0.019247313 -0.0073574656 -0.011632133 -2.9808815 0 261200 -2.9808815 -2.9808815 0.0012842165 -0.0016255198 -0.0015103585 0.0069885277 -2.9808815 0 261263 -2.9808815 -2.9808815 -4.3408251e-05 -4.9340608e-05 -4.0134289e-05 -4.0749856e-05 -2.9808815 0 Loop time of 2.44818 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98081332821 -2.98088147105 -2.98088147105 Force two-norm initial, final = 0.0185724 9.16723e-07 Force max component initial, final = 0.0174863 1.75745e-07 Final line search alpha, max atom move = 0.5 8.78726e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3718 | 2.3718 | 2.3718 | 0.0 | 96.88 Neigh | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 0.15 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.02 Other | | 0.05392 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261263 -2.9799646 -2.9799646 3.4971247 -1.5459331 1.7780917 10.259215 -2.9799646 0 261300 -2.9800071 -2.9800071 -0.019315399 -0.069895718 -0.035086776 0.047036296 -2.9800071 0 261400 -2.9800086 -2.9800086 0.0050569716 0.00019751752 -0.002114883 0.01708828 -2.9800086 0 261500 -2.9800086 -2.9800086 -0.015334065 -0.019155786 -0.026772755 -7.365274e-05 -2.9800086 0 261600 -2.9800086 -2.9800086 -0.0010363109 -0.00076518742 -0.0010951562 -0.0012485892 -2.9800086 0 261700 -2.9800086 -2.9800086 -2.3199679e-06 -5.2708536e-05 4.5333105e-05 4.1552739e-07 -2.9800086 0 261800 -2.9800086 -2.9800086 8.1361735e-06 1.2611164e-05 5.6165781e-06 6.1807787e-06 -2.9800086 0 261900 -2.9800086 -2.9800086 -2.4318213e-10 -8.8759062e-10 7.193294e-10 -5.6128518e-10 -2.9800086 0 261918 -2.9800086 -2.9800086 1.0286096e-10 2.0998049e-10 -2.558405e-11 1.2418645e-10 -2.9800086 0 Loop time of 4.36078 on 1 procs for 655 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97996456425 -2.98000864075 -2.98000864075 Force two-norm initial, final = 0.0149325 4.77937e-13 Force max component initial, final = 0.0140879 2.88424e-13 Final line search alpha, max atom move = 1 2.88424e-13 Iterations, force evaluations = 655 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.228 | 4.228 | 4.228 | 0.0 | 96.96 Neigh | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 0.09 Comm | 0.033297 | 0.033297 | 0.033297 | 0.0 | 0.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.02 Other | | 0.09455 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261918 -2.9793498 -2.9793498 2.5295173 -1.0951264 1.2694093 7.4142691 -2.9793498 0 262000 -2.9793722 -2.9793722 -0.042815683 -0.1690675 0.028249044 0.012371403 -2.9793722 0 262100 -2.979373 -2.979373 -0.11571272 -0.16547208 -0.14988987 -0.031776195 -2.979373 0 262200 -2.9793732 -2.9793732 -0.0068478597 0.012570895 -0.027762676 -0.0053517982 -2.9793732 0 262300 -2.9793732 -2.9793732 0.0008659535 0.015480927 -0.0040201409 -0.0088629258 -2.9793732 0 262400 -2.9793732 -2.9793732 -0.00074887754 0.00065678933 -0.00092668702 -0.0019767349 -2.9793732 0 262500 -2.9793732 -2.9793732 -0.00035760483 -0.00054409486 -0.00036659812 -0.00016212152 -2.9793732 0 262600 -2.9793732 -2.9793732 -5.0385535e-05 -0.00031613473 4.0149916e-05 0.00012482821 -2.9793732 0 262622 -2.9793732 -2.9793732 -1.436203e-05 -1.9396922e-06 8.5295424e-06 -4.9675941e-05 -2.9793732 0 Loop time of 4.66654 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97934982755 -2.97937324403 -2.97937324403 Force two-norm initial, final = 0.0107852 9.67525e-08 Force max component initial, final = 0.0101836 6.82301e-08 Final line search alpha, max atom move = 0.5 3.41151e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5249 | 4.5249 | 4.5249 | 0.0 | 96.96 Neigh | 0.0039041 | 0.0039041 | 0.0039041 | 0.0 | 0.08 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 0.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.1015 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262622 -2.9789751 -2.9789751 1.4450751 -0.75650326 0.66591433 4.4258141 -2.9789751 0 262700 -2.9789837 -2.9789837 -0.038236732 -0.065861447 0.01246147 -0.061310218 -2.9789837 0 262800 -2.9789838 -2.9789838 -0.0045421838 -0.0049626226 -0.00012447201 -0.0085394567 -2.9789838 0 262900 -2.9789838 -2.9789838 -0.0018313023 0.00069014159 -0.0020227026 -0.004161346 -2.9789838 0 262978 -2.9789838 -2.9789838 -5.1857529e-06 -6.6676366e-06 -8.0091079e-06 -8.8051421e-07 -2.9789838 0 Loop time of 2.4574 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97897511556 -2.97898380106 -2.97898380106 Force two-norm initial, final = 0.00644694 1.607e-07 Force max component initial, final = 0.00607999 3.47082e-08 Final line search alpha, max atom move = 0.5 1.73541e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3848 | 2.3848 | 2.3848 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 0.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.02 Other | | 0.05384 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262978 -2.9788427 -2.9788427 0.58205972 -0.29377601 0.2622665 1.7776887 -2.9788427 0 263000 -2.9788438 -2.9788438 0.076046873 0.032313192 0.11380019 0.082027235 -2.9788438 0 263100 -2.9788439 -2.9788439 0.00045754751 -0.0035358223 0.005697337 -0.0007888722 -2.9788439 0 263200 -2.9788439 -2.9788439 0.00057862146 -0.000627992 0.0015885282 0.00077532818 -2.9788439 0 263300 -2.9788439 -2.9788439 -0.0002124881 -0.00033087327 -0.00011055866 -0.00019603237 -2.9788439 0 263338 -2.9788439 -2.9788439 -5.4680276e-08 -2.4876347e-08 -2.5330171e-07 1.1413723e-07 -2.9788439 0 Loop time of 2.38579 on 1 procs for 360 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97884270367 -2.97884392322 -2.97884392322 Force two-norm initial, final = 0.00257136 1.99311e-08 Force max component initial, final = 0.00244237 4.22161e-09 Final line search alpha, max atom move = 0.5 2.1108e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3169 | 2.3169 | 2.3169 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Other | | 0.05102 | | | 2.14 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: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263338 -2.9789522 -2.9789522 -0.44308154 0.22546216 -0.19053504 -1.3641717 -2.9789522 0 263400 -2.9789529 -2.9789529 0.080294734 0.042801541 0.11931779 0.078764867 -2.9789529 0 263500 -2.9789529 -2.9789529 0.023609314 0.014982661 0.03337203 0.022473253 -2.9789529 0 263600 -2.9789529 -2.9789529 0.0053291497 0.0038308722 0.0051425888 0.0070139882 -2.9789529 0 263700 -2.9789529 -2.9789529 0.0010607557 0.0019728115 0.00062769884 0.00058175693 -2.9789529 0 263800 -2.9789529 -2.9789529 -1.1107135e-05 -2.9231591e-05 -4.4216635e-05 4.0126821e-05 -2.9789529 0 263900 -2.9789529 -2.9789529 -5.0638849e-06 -3.3466069e-06 1.0105405e-05 -2.1950453e-05 -2.9789529 0 264000 -2.9789529 -2.9789529 1.1438035e-06 3.468501e-07 1.5603905e-06 1.52417e-06 -2.9789529 0 264100 -2.9789529 -2.9789529 -4.5900786e-07 -7.6037015e-07 5.0386823e-07 -1.1205217e-06 -2.9789529 0 264101 -2.9789529 -2.9789529 5.4735367e-07 3.1144253e-07 1.0096757e-06 3.2094272e-07 -2.9789529 0 Loop time of 5.14806 on 1 procs for 763 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 = -2.97895222738 -2.97895291697 -2.97895291697 Force two-norm initial, final = 0.00196712 1.5725e-09 Force max component initial, final = 0.00187431 1.38721e-09 Final line search alpha, max atom move = 1 1.38721e-09 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9961 | 4.9961 | 4.9961 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038845 | 0.038845 | 0.038845 | 0.0 | 0.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1121 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264101 -2.979305 -2.979305 -1.2969568 0.68008913 -0.61319035 -3.9577693 -2.979305 0 264200 -2.979312 -2.979312 0.0037047034 0.0099395476 -0.0016623109 0.0028368734 -2.979312 0 264300 -2.979312 -2.979312 -0.0026578234 0.004739735 -0.0089336798 -0.0037795254 -2.979312 0 264400 -2.979312 -2.979312 -0.0075553951 -0.0079125714 -0.0090187976 -0.0057348164 -2.979312 0 264455 -2.979312 -2.979312 6.8163978e-06 0.00012444903 3.4941454e-06 -0.00010749398 -2.979312 0 Loop time of 2.31181 on 1 procs for 354 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9793049679 -2.97931203669 -2.97931203669 Force two-norm initial, final = 0.00576087 2.6295e-07 Force max component initial, final = 0.00543763 1.70963e-07 Final line search alpha, max atom move = 0.5 8.54814e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.244 | 2.244 | 2.244 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.76 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Other | | 0.04986 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264455 -2.9798979 -2.9798979 -2.1821441 1.013633 -1.0079441 -6.5521212 -2.9798979 0 264500 -2.9799169 -2.9799169 0.55300061 -0.0092915657 0.40143317 1.2668602 -2.9799169 0 264600 -2.9799178 -2.9799178 0.0051217077 -0.036847287 0.022969034 0.029243376 -2.9799178 0 264700 -2.9799178 -2.9799178 1.1764211e-05 0.0026839771 -0.0044929871 0.0018443027 -2.9799178 0 264800 -2.9799178 -2.9799178 -3.8513877e-06 -0.00016219391 4.1425068e-05 0.00010921468 -2.9799178 0 264810 -2.9799178 -2.9799178 5.6015419e-08 2.5337923e-06 -5.0949116e-06 2.7291655e-06 -2.9799178 0 Loop time of 2.42459 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97989785794 -2.97991776767 -2.97991776767 Force two-norm initial, final = 0.00951619 1.79435e-07 Force max component initial, final = 0.00900118 3.84499e-08 Final line search alpha, max atom move = 0.5 1.92249e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3513 | 2.3513 | 2.3513 | 0.0 | 96.98 Neigh | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.11 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Other | | 0.0522 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264810 -2.9807238 -2.9807238 -3.0795809 1.3152135 -1.5283854 -9.0255707 -2.9807238 0 264900 -2.9807614 -2.9807614 0.08911727 0.050251594 0.20870989 0.00839033 -2.9807614 0 265000 -2.9807622 -2.9807622 -0.028937635 -0.039007248 -0.029531141 -0.018274516 -2.9807622 0 265100 -2.9807622 -2.9807622 0.022983292 0.014543565 -0.0050308065 0.059437116 -2.9807622 0 265200 -2.9807622 -2.9807622 -0.0011230885 -0.00073496243 -0.0015896132 -0.00104469 -2.9807622 0 265300 -2.9807622 -2.9807622 -6.7636099e-06 -6.4892022e-06 -2.0075924e-05 6.2742969e-06 -2.9807622 0 265400 -2.9807622 -2.9807622 8.9046479e-07 9.7547961e-07 -3.1671676e-06 4.8630824e-06 -2.9807622 0 265500 -2.9807622 -2.9807622 2.4800847e-08 2.3672868e-08 1.943723e-08 3.1292443e-08 -2.9807622 0 265600 -2.9807622 -2.9807622 3.2560769e-10 1.7945471e-09 2.2346341e-09 -3.0523581e-09 -2.9807622 0 265700 -2.9807622 -2.9807622 -1.1701073e-10 5.6966994e-12 4.3237152e-11 -3.9996604e-10 -2.9807622 0 265720 -2.9807622 -2.9807622 2.8804376e-10 2.8258566e-10 8.4935634e-11 4.9660999e-10 -2.9807622 0 Loop time of 6.1493 on 1 procs for 910 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 = -2.98072378117 -2.98076216775 -2.98076216775 Force two-norm initial, final = 0.0131204 7.96579e-13 Force max component initial, final = 0.0123972 6.82134e-13 Final line search alpha, max atom move = 1 6.82134e-13 Iterations, force evaluations = 910 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9663 | 5.9663 | 5.9663 | 0.0 | 97.02 Neigh | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.03 Comm | 0.046114 | 0.046114 | 0.046114 | 0.0 | 0.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.02 Other | | 0.134 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52156 ave 52156 max 52156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52156 Ave neighs/atom = 449.621 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 : 265720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265720 -2.9817688 -2.9817688 -3.7759869 1.7401937 -1.9315503 -11.136604 -2.9817688 0 265800 -2.9818275 -2.9818275 -0.56060654 -1.1032812 -0.50322419 -0.075314191 -2.9818275 0 265900 -2.9818287 -2.9818287 -0.072921234 -0.16324817 -0.054309042 -0.0012064934 -2.9818287 0 266000 -2.9818287 -2.9818287 -0.032366769 -0.048652388 -0.046481901 -0.001966017 -2.9818287 0 266100 -2.9818287 -2.9818287 -0.0096567109 -0.018327644 0.0018410409 -0.012483529 -2.9818287 0 266200 -2.9818287 -2.9818287 -0.00027651512 -0.00047562767 -0.00014630001 -0.00020761769 -2.9818287 0 266300 -2.9818287 -2.9818287 -3.279625e-06 8.0318979e-07 -7.459117e-06 -3.1829477e-06 -2.9818287 0 266400 -2.9818287 -2.9818287 -2.3853148e-07 1.3585943e-07 -6.0159887e-07 -2.4985501e-07 -2.9818287 0 266430 -2.9818287 -2.9818287 8.8615775e-09 -1.3305592e-09 1.7807735e-08 1.0107557e-08 -2.9818287 0 Loop time of 4.82612 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98176881886 -2.98182871012 -2.98182871012 Force two-norm initial, final = 0.0162274 5.41329e-11 Force max component initial, final = 0.0152933 2.44486e-11 Final line search alpha, max atom move = 0.5 1.22243e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6787 | 4.6787 | 4.6787 | 0.0 | 96.95 Neigh | 0.0038419 | 0.0038419 | 0.0038419 | 0.0 | 0.08 Comm | 0.036781 | 0.036781 | 0.036781 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.02 Other | | 0.1059 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52180 ave 52180 max 52180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52180 Ave neighs/atom = 449.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266430 -2.9829993 -2.9829993 -4.3529859 2.0668675 -2.3286456 -12.79718 -2.9829993 0 266500 -2.9830785 -2.9830785 0.09296998 0.13866379 0.11832371 0.021922441 -2.9830785 0 266600 -2.9830801 -2.9830801 0.044780276 0.12590469 -0.052227553 0.060663686 -2.9830801 0 266700 -2.9830801 -2.9830801 -0.057350467 -0.07020998 -0.076456924 -0.025384496 -2.9830801 0 266800 -2.9830801 -2.9830801 0.024958542 0.021133091 0.025268761 0.028473774 -2.9830801 0 266900 -2.9830801 -2.9830801 0.00026593613 0.0028743354 -0.0024941052 0.00041757815 -2.9830801 0 267000 -2.9830801 -2.9830801 -0.0010775459 -0.0006239667 -0.0014349255 -0.0011737456 -2.9830801 0 267100 -2.9830801 -2.9830801 0.00024316197 0.0005309538 -6.09656e-07 0.00019914176 -2.9830801 0 267134 -2.9830801 -2.9830801 -7.5188718e-06 1.4005448e-05 -3.4904921e-05 -1.6571423e-06 -2.9830801 0 Loop time of 4.72101 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98299930116 -2.98308013257 -2.98308013257 Force two-norm initial, final = 0.0186903 6.33821e-08 Force max component initial, final = 0.0175688 4.79072e-08 Final line search alpha, max atom move = 0.5 2.39536e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5778 | 4.5778 | 4.5778 | 0.0 | 96.97 Neigh | 0.0035527 | 0.0035527 | 0.0035527 | 0.0 | 0.08 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 0.75 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.1033 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267134 -2.9843495 -2.9843495 -4.6705909 2.387375 -2.7091345 -13.690013 -2.9843495 0 267200 -2.9844388 -2.9844388 0.37015185 0.30747848 0.25122179 0.55175528 -2.9844388 0 267300 -2.9844422 -2.9844422 0.10489436 0.27511036 0.18766266 -0.14808993 -2.9844422 0 267400 -2.9844433 -2.9844433 0.059839 -0.042048462 0.11761948 0.10394598 -2.9844433 0 267500 -2.9844439 -2.9844439 0.16834812 0.35084589 0.069236905 0.084961558 -2.9844439 0 267600 -2.9844441 -2.9844441 0.0005343348 -0.00017409604 -0.0030489757 0.0048260761 -2.9844441 0 267700 -2.9844441 -2.9844441 0.00010519036 7.9537778e-05 -7.0152285e-05 0.00030618559 -2.9844441 0 267800 -2.9844441 -2.9844441 5.9013913e-05 2.4692903e-05 2.1966622e-05 0.00013038221 -2.9844441 0 267841 -2.9844441 -2.9844441 -3.0650097e-08 -1.4630094e-07 6.2228354e-07 -5.6793289e-07 -2.9844441 0 Loop time of 4.75437 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98434946155 -2.98444411074 -2.98444411074 Force two-norm initial, final = 0.0200914 1.48263e-08 Force max component initial, final = 0.0187886 2.7189e-09 Final line search alpha, max atom move = 0.5 1.35945e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6113 | 4.6113 | 4.6113 | 0.0 | 96.99 Neigh | 0.0037704 | 0.0037704 | 0.0037704 | 0.0 | 0.08 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1024 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267841 -2.985702 -2.985702 -4.6432791 2.6200819 -2.9926864 -13.557233 -2.985702 0 267900 -2.985789 -2.985789 0.58894553 0.12178933 0.85367155 0.7913757 -2.985789 0 268000 -2.9857939 -2.9857939 -0.0052610585 0.013381646 -0.14146586 0.11230104 -2.9857939 0 268100 -2.9857942 -2.9857942 0.011265505 0.082742199 -0.046063522 -0.002882163 -2.9857942 0 268200 -2.9857942 -2.9857942 -0.00063155022 0.00052077694 0.00068708956 -0.0031025171 -2.9857942 0 268300 -2.9857942 -2.9857942 0.00017830649 0.0029548756 0.0011726761 -0.0035926323 -2.9857942 0 268400 -2.9857942 -2.9857942 0.00024448232 -0.00032516689 -0.00025395238 0.0013125662 -2.9857942 0 268500 -2.9857942 -2.9857942 -0.00020792663 -0.0001412792 2.0666705e-05 -0.0005031674 -2.9857942 0 268549 -2.9857942 -2.9857942 6.900689e-07 1.8774031e-05 -1.7047856e-05 3.440324e-07 -2.9857942 0 Loop time of 4.62716 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98570203647 -2.98579423224 -2.98579423224 Force two-norm initial, final = 0.0200292 4.63875e-08 Force max component initial, final = 0.0186002 2.57451e-08 Final line search alpha, max atom move = 0.5 1.28725e-08 Iterations, force evaluations = 708 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4884 | 4.4884 | 4.4884 | 0.0 | 97.00 Neigh | 0.0035169 | 0.0035169 | 0.0035169 | 0.0 | 0.08 Comm | 0.034941 | 0.034941 | 0.034941 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.02 Other | | 0.09939 | | | 2.15 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268549 -2.9868624 -2.9868624 -3.8303534 2.8587348 -3.107436 -11.242359 -2.9868624 0 268600 -2.9869224 -2.9869224 -0.13090662 -0.42395339 -0.986918 1.0181515 -2.9869224 0 268700 -2.986927 -2.986927 -0.11897905 -0.10693404 0.12473079 -0.3747339 -2.986927 0 268800 -2.9869276 -2.9869276 0.062129459 0.13494957 -0.050934467 0.10237328 -2.9869276 0 268900 -2.9869277 -2.9869277 -0.016755822 -0.0082652222 -0.02572922 -0.016273024 -2.9869277 0 269000 -2.9869277 -2.9869277 -0.034479775 -0.037769777 -0.021532148 -0.044137402 -2.9869277 0 269100 -2.9869277 -2.9869277 -0.0016309412 0.0057827853 0.00094634428 -0.011621953 -2.9869277 0 269200 -2.9869277 -2.9869277 0.0028695207 0.0063513088 0.004612952 -0.0023556986 -2.9869277 0 269300 -2.9869277 -2.9869277 0.00015274428 0.00078687284 -0.00049492169 0.00016628169 -2.9869277 0 269373 -2.9869277 -2.9869277 -0.00070367393 -0.00087246258 -0.00054957968 -0.00068897953 -2.9869277 0 Loop time of 5.55096 on 1 procs for 824 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 = -2.98686243078 -2.98692768421 -2.98692768421 Force two-norm initial, final = 0.0170168 1.70439e-06 Force max component initial, final = 0.0154193 1.19608e-06 Final line search alpha, max atom move = 1 1.19608e-06 Iterations, force evaluations = 824 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3823 | 5.3823 | 5.3823 | 0.0 | 96.96 Neigh | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 0.08 Comm | 0.041782 | 0.041782 | 0.041782 | 0.0 | 0.75 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.03 Other | | 0.1204 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269373 -2.9875661 -2.9875661 -2.3377136 2.8682351 -2.9816735 -6.8997022 -2.9875661 0 269400 -2.9875886 -2.9875886 0.037840695 -0.12538315 -0.12744055 0.36634579 -2.9875886 0 269500 -2.98759 -2.98759 0.025828085 0.010098838 0.038764375 0.028621043 -2.98759 0 269600 -2.98759 -2.98759 -0.025470352 -0.011338834 -0.033644542 -0.031427678 -2.98759 0 269700 -2.98759 -2.98759 0.0024746981 0.0032056877 0.001300299 0.0029181078 -2.98759 0 269737 -2.98759 -2.98759 3.2002659e-06 -2.9316485e-05 6.0051466e-05 -2.1134183e-05 -2.98759 0 Loop time of 2.39639 on 1 procs for 364 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98756608326 -2.98759001648 -2.98759001648 Force two-norm initial, final = 0.0113292 5.23337e-07 Force max component initial, final = 0.00946073 1.05597e-07 Final line search alpha, max atom move = 0.5 5.27985e-08 Iterations, force evaluations = 364 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3231 | 2.3231 | 2.3231 | 0.0 | 96.94 Neigh | 0.0035889 | 0.0035889 | 0.0035889 | 0.0 | 0.15 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.76 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.05112 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269737 -2.9875477 -2.9875477 0.20247197 2.8263698 -2.4930297 0.27407587 -2.9875477 0 269800 -2.9875481 -2.9875481 -0.0019964393 -0.00025096547 -0.00014955511 -0.0055887973 -2.9875481 0 269900 -2.9875481 -2.9875481 0.0021013963 0.0022883475 0.0027207205 0.0012951209 -2.9875481 0 270000 -2.9875481 -2.9875481 3.2405157e-07 -1.4903834e-06 8.0556697e-08 2.3819814e-06 -2.9875481 0 270092 -2.9875481 -2.9875481 -2.2553978e-10 -1.1002091e-11 -4.2264974e-10 -2.4296751e-10 -2.9875481 0 Loop time of 2.34312 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98754766741 -2.9875481239 -2.9875481239 Force two-norm initial, final = 0.00518152 1.30091e-11 Force max component initial, final = 0.00387486 2.37781e-12 Final line search alpha, max atom move = 0.5 1.18891e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2746 | 2.2746 | 2.2746 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.75 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.02 Other | | 0.05056 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270092 -2.9866842 -2.9866842 3.1851286 2.4884037 -1.726504 8.7934861 -2.9866842 0 270100 -2.9867088 -2.9867088 0.49693159 0.086955769 0.52730148 0.87653752 -2.9867088 0 270200 -2.986719 -2.986719 0.25487582 0.15051934 0.36266751 0.25144062 -2.986719 0 270300 -2.9867193 -2.9867193 0.012247117 -0.098257542 0.020472362 0.11452653 -2.9867193 0 270400 -2.9867194 -2.9867194 -0.080907642 -0.084826724 -0.086742027 -0.071154175 -2.9867194 0 270500 -2.9867195 -2.9867195 -0.019359141 -0.011736751 -0.030965959 -0.015374714 -2.9867195 0 270600 -2.9867195 -2.9867195 0.00028680954 0.0003944543 -0.00035183675 0.00081781106 -2.9867195 0 270700 -2.9867195 -2.9867195 -1.1351584e-05 3.4762467e-05 -2.922971e-05 -3.958751e-05 -2.9867195 0 270775 -2.9867195 -2.9867195 -4.3592761e-07 -1.0776505e-06 -3.0869834e-07 7.8566066e-08 -2.9867195 0 Loop time of 4.5537 on 1 procs for 683 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 = -2.98668418264 -2.98671949681 -2.98671949681 Force two-norm initial, final = 0.0131854 2.0035e-09 Force max component initial, final = 0.0120557 1.47768e-09 Final line search alpha, max atom move = 1 1.47768e-09 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4146 | 4.4146 | 4.4146 | 0.0 | 96.95 Neigh | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 0.08 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 0.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.02 Other | | 0.09958 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270775 -2.9851088 -2.9851088 5.8557141 1.7555106 -0.94717664 16.758808 -2.9851088 0 270800 -2.9852204 -2.9852204 -0.72981164 0.18795927 -1.8190789 -0.55831525 -2.9852204 0 270900 -2.9852288 -2.9852288 0.070915268 0.26801439 -0.42383426 0.36856568 -2.9852288 0 271000 -2.9852294 -2.9852294 -0.072288009 -0.07074105 -0.13906351 -0.0070594618 -2.9852294 0 271100 -2.9852294 -2.9852294 -0.037728789 -0.019957574 -0.018736164 -0.074492629 -2.9852294 0 271200 -2.9852294 -2.9852294 -0.00051311605 0.0027945532 -0.0036440893 -0.00068981206 -2.9852294 0 271300 -2.9852294 -2.9852294 0.0017200869 -0.0027757337 0.0045107524 0.0034252421 -2.9852294 0 271400 -2.9852294 -2.9852294 0.00013820083 0.00030939915 -5.3178183e-05 0.00015838151 -2.9852294 0 271500 -2.9852294 -2.9852294 0.00017687796 0.00031893045 0.00013510963 7.6593799e-05 -2.9852294 0 271512 -2.9852294 -2.9852294 3.4657848e-06 1.8366466e-05 1.7804638e-05 -2.5773749e-05 -2.9852294 0 Loop time of 4.87582 on 1 procs for 737 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 = -2.98510880422 -2.98522943541 -2.98522943541 Force two-norm initial, final = 0.0239994 6.34908e-08 Force max component initial, final = 0.0229804 3.53394e-08 Final line search alpha, max atom move = 1 3.53394e-08 Iterations, force evaluations = 737 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7261 | 4.7261 | 4.7261 | 0.0 | 96.93 Neigh | 0.005255 | 0.005255 | 0.005255 | 0.0 | 0.11 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.106 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271512 -2.9831323 -2.9831323 7.5652655 0.86583497 -0.27703692 22.106999 -2.9831323 0 271600 -2.9833344 -2.9833344 0.024560377 0.068141921 0.031930548 -0.026391339 -2.9833344 0 271700 -2.9833347 -2.9833347 0.023725392 0.035162413 0.0033012985 0.032712463 -2.9833347 0 271800 -2.9833347 -2.9833347 -0.018378995 -0.073776678 -0.01453323 0.033172923 -2.9833347 0 271900 -2.9833347 -2.9833347 0.0053559232 -0.012249389 0.014230331 0.014086827 -2.9833347 0 272000 -2.9833347 -2.9833347 -3.2566205e-05 0.0003440701 -0.00018365619 -0.00025811253 -2.9833347 0 272100 -2.9833347 -2.9833347 -4.8401559e-05 -0.00016775941 -6.7701327e-05 9.0256056e-05 -2.9833347 0 272200 -2.9833347 -2.9833347 2.6113934e-07 2.0915088e-07 5.1484041e-07 5.9426732e-08 -2.9833347 0 272218 -2.9833347 -2.9833347 -5.5024444e-10 -5.9313672e-09 -2.3725545e-10 4.5178893e-09 -2.9833347 0 Loop time of 4.65875 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98313231515 -2.98333472102 -2.98333472102 Force two-norm initial, final = 0.0314841 3.10535e-10 Force max component initial, final = 0.0303248 7.41701e-11 Final line search alpha, max atom move = 0.5 3.7085e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5155 | 4.5155 | 4.5155 | 0.0 | 96.93 Neigh | 0.005995 | 0.005995 | 0.005995 | 0.0 | 0.13 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.02 Other | | 0.101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272218 -2.9810502 -2.9810502 8.3321144 -0.021501172 0.27892572 24.738919 -2.9810502 0 272300 -2.981294 -2.981294 0.16139638 -0.52848976 0.079988306 0.93269059 -2.981294 0 272400 -2.9812945 -2.9812945 -0.085493162 -0.12761753 -0.025450882 -0.10341108 -2.9812945 0 272500 -2.9812945 -2.9812945 0.00043474798 9.7641356e-05 0.0013393378 -0.00013273521 -2.9812945 0 272573 -2.9812945 -2.9812945 -1.2073937e-07 6.1098181e-08 -8.4918663e-07 4.2587033e-07 -2.9812945 0 Loop time of 2.33878 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98105021922 -2.98129447162 -2.98129447162 Force two-norm initial, final = 0.0351868 9.21778e-08 Force max component initial, final = 0.0339505 1.65827e-08 Final line search alpha, max atom move = 0.5 8.29135e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2634 | 2.2634 | 2.2634 | 0.0 | 96.78 Neigh | 0.006525 | 0.006525 | 0.006525 | 0.0 | 0.28 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.77 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Other | | 0.05041 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272573 -2.9790569 -2.9790569 8.1429101 -0.81284037 0.48201368 24.759557 -2.9790569 0 272600 -2.9792772 -2.9792772 -0.44578713 0.57912754 0.2723081 -2.188797 -2.9792772 0 272700 -2.9792968 -2.9792968 0.30848105 0.65096116 0.13325594 0.14122605 -2.9792968 0 272800 -2.9792976 -2.9792976 0.25165331 0.1333951 0.45519678 0.16636806 -2.9792976 0 272900 -2.9792979 -2.9792979 0.066335291 0.08553243 0.076589847 0.036883597 -2.9792979 0 273000 -2.979298 -2.979298 0.010930532 0.0032919152 0.044313091 -0.01481341 -2.979298 0 273100 -2.979298 -2.979298 0.0095122524 0.0056054085 0.0063777028 0.016553646 -2.979298 0 273200 -2.979298 -2.979298 -0.0004706648 -0.0010490943 -0.0010845368 0.0007216367 -2.979298 0 273280 -2.979298 -2.979298 -1.2187433e-08 1.2579455e-08 -7.1386546e-08 2.2244792e-08 -2.979298 0 Loop time of 4.65623 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97905692988 -2.9792979744 -2.9792979744 Force two-norm initial, final = 0.0352314 2.84464e-09 Force max component initial, final = 0.0339964 5.98004e-10 Final line search alpha, max atom move = 0.5 2.99002e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5141 | 4.5141 | 4.5141 | 0.0 | 96.95 Neigh | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 0.13 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.02 Other | | 0.1003 | | | 2.15 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273280 -2.97725 -2.97725 7.740212 -0.974135 0.6077179 23.587053 -2.97725 0 273300 -2.9774384 -2.9774384 4.6061053 2.1348459 7.5946392 4.0888309 -2.9774384 0 273400 -2.9774625 -2.9774625 -0.43275227 -0.42476257 -0.63363506 -0.2398592 -2.9774625 0 273500 -2.9774629 -2.9774629 -0.0657104 -0.14293874 -0.082721185 0.028528729 -2.9774629 0 273600 -2.977463 -2.977463 -0.0053641336 -0.0085680978 -0.010422781 0.0028984783 -2.977463 0 273700 -2.977463 -2.977463 0.0020658228 0.0098511092 0.0013365038 -0.0049901445 -2.977463 0 273800 -2.977463 -2.977463 -0.010152194 -0.019291711 -0.013836088 0.002671217 -2.977463 0 273900 -2.977463 -2.977463 0.0046321325 0.0041988697 0.0075916026 0.0021059252 -2.977463 0 273986 -2.977463 -2.977463 -3.895756e-08 3.7464635e-06 -2.5875327e-06 -1.2758035e-06 -2.977463 0 Loop time of 4.6796 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9772500151 -2.97746304096 -2.97746304096 Force two-norm initial, final = 0.0335369 6.54356e-08 Force max component initial, final = 0.0324035 1.28345e-08 Final line search alpha, max atom move = 0.5 6.41725e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5338 | 4.5338 | 4.5338 | 0.0 | 96.88 Neigh | 0.0078516 | 0.0078516 | 0.0078516 | 0.0 | 0.17 Comm | 0.035606 | 0.035606 | 0.035606 | 0.0 | 0.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273986 -2.9756754 -2.9756754 6.8018469 -1.1913717 0.63563439 20.961278 -2.9756754 0 274000 -2.9758198 -2.9758198 -3.227585 4.7030741 -8.2059942 -6.179835 -2.9758198 0 274100 -2.9758449 -2.9758449 -0.022253889 -0.022733292 -0.1105082 0.066479825 -2.9758449 0 274200 -2.9758452 -2.9758452 0.028674068 0.02003668 0.039482952 0.02650257 -2.9758452 0 274300 -2.9758453 -2.9758453 -0.019664724 -0.012653521 0.0065467586 -0.05288741 -2.9758453 0 274400 -2.9758453 -2.9758453 -0.005435873 -0.0062134389 -0.0047935457 -0.0053006344 -2.9758453 0 274500 -2.9758453 -2.9758453 0.0021337789 0.0037537146 0.0017089736 0.00093864856 -2.9758453 0 274600 -2.9758453 -2.9758453 4.4757788e-05 0.00045556464 -0.0004901909 0.00016889962 -2.9758453 0 274612 -2.9758453 -2.9758453 -0.00030752845 -0.00032076638 -0.00033135671 -0.00027046225 -2.9758453 0 Loop time of 4.285 on 1 procs for 626 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 = -2.97567544813 -2.97584527235 -2.97584527235 Force two-norm initial, final = 0.0298324 7.65176e-07 Force max component initial, final = 0.0288111 4.55637e-07 Final line search alpha, max atom move = 1 4.55637e-07 Iterations, force evaluations = 626 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.153 | 4.153 | 4.153 | 0.0 | 96.92 Neigh | 0.0061083 | 0.0061083 | 0.0061083 | 0.0 | 0.14 Comm | 0.032311 | 0.032311 | 0.032311 | 0.0 | 0.75 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.02 Other | | 0.09269 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274612 -2.9743386 -2.9743386 5.7350143 -1.3793062 0.55999344 18.024356 -2.9743386 0 274700 -2.9744628 -2.9744628 -0.26536415 -0.46481239 -0.10693689 -0.22434315 -2.9744628 0 274800 -2.974465 -2.974465 -0.072846621 -0.10087005 -0.10887931 -0.0087905071 -2.974465 0 274900 -2.974465 -2.974465 -0.047897327 -0.011859663 -0.091650553 -0.040181766 -2.974465 0 275000 -2.974465 -2.974465 0.012562794 0.0061220644 0.017472653 0.014093663 -2.974465 0 275100 -2.974465 -2.974465 -0.0029241652 -0.0060040354 -0.0013203244 -0.0014481357 -2.974465 0 275200 -2.974465 -2.974465 0.00054435585 0.00068378034 0.0019254552 -0.00097616802 -2.974465 0 275300 -2.974465 -2.974465 0.00026988234 0.00028835401 -0.00080355667 0.0013248497 -2.974465 0 275316 -2.974465 -2.974465 -6.7903735e-05 -0.00012758319 -0.00012803889 5.1910875e-05 -2.974465 0 Loop time of 4.66202 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97433857905 -2.97446503821 -2.97446503821 Force two-norm initial, final = 0.02568 4.78051e-07 Force max component initial, final = 0.024786 1.76135e-07 Final line search alpha, max atom move = 0.5 8.80677e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5181 | 4.5181 | 4.5181 | 0.0 | 96.91 Neigh | 0.0052443 | 0.0052443 | 0.0052443 | 0.0 | 0.11 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.78 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.1015 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275316 -2.9732392 -2.9732392 4.7310327 -1.246236 0.47984828 14.959486 -2.9732392 0 275400 -2.9733257 -2.9733257 0.84708928 1.5877523 0.64639471 0.30712085 -2.9733257 0 275500 -2.973327 -2.973327 -0.025945487 0.081581416 -0.10198488 -0.057432997 -2.973327 0 275600 -2.9733271 -2.9733271 -0.001296053 0.0057736742 -0.0095674345 -9.4398846e-05 -2.9733271 0 275700 -2.9733271 -2.9733271 0.0027219599 0.0049778009 0.012058956 -0.0088708773 -2.9733271 0 275800 -2.9733271 -2.9733271 3.8432818e-05 -9.8877251e-05 0.00013892115 7.5254552e-05 -2.9733271 0 275900 -2.9733271 -2.9733271 4.1991016e-07 6.1432764e-07 -9.5617338e-08 7.4102017e-07 -2.9733271 0 276000 -2.9733271 -2.9733271 4.2627684e-07 -1.3794094e-07 4.0574544e-07 1.011026e-06 -2.9733271 0 276022 -2.9733271 -2.9733271 -7.0311202e-11 -6.9339695e-11 -2.3779921e-10 9.6205297e-11 -2.9733271 0 Loop time of 4.70061 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97323915519 -2.97332707327 -2.97332707327 Force two-norm initial, final = 0.02132 3.98371e-11 Force max component initial, final = 0.0205798 1.12415e-11 Final line search alpha, max atom move = 0.5 5.62077e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5569 | 4.5569 | 4.5569 | 0.0 | 96.94 Neigh | 0.0051579 | 0.0051579 | 0.0051579 | 0.0 | 0.11 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.76 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276022 -2.9723713 -2.9723713 3.6679086 -1.1139474 0.34013423 11.777539 -2.9723713 0 276100 -2.9724267 -2.9724267 0.16911911 0.5136949 0.10993021 -0.11626777 -2.9724267 0 276200 -2.9724271 -2.9724271 -0.0014462044 0.022447012 -0.0039799777 -0.022805648 -2.9724271 0 276300 -2.9724271 -2.9724271 -0.0024585935 -0.004654889 -0.0016915041 -0.0010293875 -2.9724271 0 276400 -2.9724271 -2.9724271 -0.00012556688 -0.00012617306 -0.00012595114 -0.00012457645 -2.9724271 0 276421 -2.9724271 -2.9724271 8.212802e-06 0.0001633988 0.00026568379 -0.00040444418 -2.9724271 0 Loop time of 2.6528 on 1 procs for 399 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 = -2.97237134364 -2.97242707341 -2.97242707341 Force two-norm initial, final = 0.0168029 7.05395e-07 Force max component initial, final = 0.0162081 5.56591e-07 Final line search alpha, max atom move = 1 5.56591e-07 Iterations, force evaluations = 399 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5686 | 2.5686 | 2.5686 | 0.0 | 96.83 Neigh | 0.005053 | 0.005053 | 0.005053 | 0.0 | 0.19 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 0.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Other | | 0.05838 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276421 -2.9717266 -2.9717266 2.7477325 -0.84643508 0.28767343 8.8019591 -2.9717266 0 276500 -2.9717573 -2.9717573 0.16285209 0.20366483 0.1716328 0.11325863 -2.9717573 0 276600 -2.9717579 -2.9717579 0.023930451 0.088053946 0.023843209 -0.040105804 -2.9717579 0 276700 -2.9717579 -2.9717579 -0.0071886185 0.0070999232 -0.008026217 -0.020639562 -2.9717579 0 276800 -2.9717579 -2.9717579 -0.00014204879 -0.0005461931 -0.0011972865 0.0013173332 -2.9717579 0 276900 -2.9717579 -2.9717579 -3.2544323e-05 -6.7914963e-05 -1.8185566e-05 -1.1532442e-05 -2.9717579 0 277000 -2.9717579 -2.9717579 -7.7849204e-06 -4.6028155e-06 -8.4021394e-06 -1.0349806e-05 -2.9717579 0 277100 -2.9717579 -2.9717579 -2.4090379e-07 -4.386575e-07 2.0721002e-07 -4.9126389e-07 -2.9717579 0 277127 -2.9717579 -2.9717579 1.8250206e-10 1.5020891e-10 2.1367692e-10 1.8362036e-10 -2.9717579 0 Loop time of 4.72785 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97172662194 -2.97175790745 -2.97175790745 Force two-norm initial, final = 0.0125559 2.07355e-11 Force max component initial, final = 0.0121166 4.15115e-12 Final line search alpha, max atom move = 0.5 2.07558e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5835 | 4.5835 | 4.5835 | 0.0 | 96.95 Neigh | 0.0042641 | 0.0042641 | 0.0042641 | 0.0 | 0.09 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.103 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277127 -2.9712973 -2.9712973 1.8849342 -0.50941016 0.22053935 5.9436735 -2.9712973 0 277200 -2.9713114 -2.9713114 -0.13037581 -0.13618388 -0.082887578 -0.17205599 -2.9713114 0 277300 -2.9713114 -2.9713114 0.009465568 0.0074978664 -0.0014611033 0.022359941 -2.9713114 0 277400 -2.9713114 -2.9713114 -0.00091195223 0.0048348806 0.00097584756 -0.0085465849 -2.9713114 0 277500 -2.9713114 -2.9713114 0.0034699525 -0.00072129118 0.0069600887 0.00417106 -2.9713114 0 277600 -2.9713114 -2.9713114 0.00063396004 -0.00032676922 0.0013836657 0.00084498366 -2.9713114 0 277700 -2.9713114 -2.9713114 1.2343554e-06 1.4951844e-06 8.4081997e-07 1.3670618e-06 -2.9713114 0 277800 -2.9713114 -2.9713114 8.4030021e-08 1.9069385e-07 -1.1345647e-08 7.2741863e-08 -2.9713114 0 277900 -2.9713114 -2.9713114 5.9518377e-09 9.994598e-09 6.747966e-09 1.1129491e-09 -2.9713114 0 278000 -2.9713114 -2.9713114 -1.861219e-10 -1.7348304e-10 -2.3747414e-10 -1.4740853e-10 -2.9713114 0 278083 -2.9713114 -2.9713114 -3.6149057e-11 -2.5082395e-11 7.7659659e-13 -8.4141374e-11 -2.9713114 0 Loop time of 6.35639 on 1 procs for 956 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 = -2.97129725235 -2.97131143225 -2.97131143225 Force two-norm initial, final = 0.00846398 1.40375e-13 Force max component initial, final = 0.00818369 1.15852e-13 Final line search alpha, max atom move = 1 1.15852e-13 Iterations, force evaluations = 956 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1661 | 6.1661 | 6.1661 | 0.0 | 97.01 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.03 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.02 Other | | 0.1395 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278083 -2.9710807 -2.9710807 0.90830089 -0.32796561 0.078753317 2.974115 -2.9710807 0 278100 -2.9710839 -2.9710839 -0.036290026 0.035005328 -0.042113477 -0.10176193 -2.9710839 0 278200 -2.9710844 -2.9710844 -0.0031963222 -0.0017766541 -0.0025287634 -0.005283549 -2.9710844 0 278300 -2.9710844 -2.9710844 -0.0014649474 -0.0013454487 -0.00053948472 -0.0025099089 -2.9710844 0 278400 -2.9710844 -2.9710844 -0.00010501768 -0.00011885759 -5.902884e-05 -0.00013716661 -2.9710844 0 278500 -2.9710844 -2.9710844 -1.7696682e-06 -3.0894233e-08 -7.7350823e-07 -4.5046022e-06 -2.9710844 0 278600 -2.9710844 -2.9710844 -1.5061471e-06 -2.2541608e-06 -6.8432663e-07 -1.5799537e-06 -2.9710844 0 278700 -2.9710844 -2.9710844 -5.9212706e-07 -7.208752e-07 -4.1570026e-07 -6.3980572e-07 -2.9710844 0 278784 -2.9710844 -2.9710844 8.9513064e-08 8.0240983e-08 9.8155018e-08 9.014319e-08 -2.9710844 0 Loop time of 4.73726 on 1 procs for 701 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97108071944 -2.97108439767 -2.97108439767 Force two-norm initial, final = 0.00424641 5.99668e-10 Force max component initial, final = 0.00409559 1.35176e-10 Final line search alpha, max atom move = 0.5 6.75882e-11 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5989 | 4.5989 | 4.5989 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03514 | 0.03514 | 0.03514 | 0.0 | 0.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.1023 | | | 2.16 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: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278784 -2.9710711 -2.9710711 0.093249828 0.060241357 0.0079221197 0.21158601 -2.9710711 0 278800 -2.9710711 -2.9710711 0.069394617 0.070682479 0.059060244 0.078441127 -2.9710711 0 278900 -2.9710711 -2.9710711 -0.0028546446 -0.0029723283 0.0027508409 -0.0083424465 -2.9710711 0 279000 -2.9710711 -2.9710711 -4.3335877e-05 -0.00020468639 -5.1145923e-05 0.00012582469 -2.9710711 0 279100 -2.9710711 -2.9710711 4.2851187e-05 9.0587333e-05 1.222024e-05 2.5745987e-05 -2.9710711 0 279139 -2.9710711 -2.9710711 8.9108178e-11 -1.95763e-08 3.0155429e-09 1.6828082e-08 -2.9710711 0 Loop time of 2.50854 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97107109258 -2.97107110983 -2.97107110983 Force two-norm initial, final = 0.000310442 5.40464e-09 Force max component initial, final = 0.000291392 1.05553e-09 Final line search alpha, max atom move = 0.5 5.27766e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4329 | 2.4329 | 2.4329 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 0.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.02 Other | | 0.05588 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279139 -2.9712697 -2.9712697 -0.80926733 0.20490219 -0.04213577 -2.5905684 -2.9712697 0 279200 -2.9712723 -2.9712723 -0.091468906 -0.010698631 -0.085085292 -0.1786228 -2.9712723 0 279300 -2.9712724 -2.9712724 0.031572395 0.027409185 0.034852383 0.032455615 -2.9712724 0 279400 -2.9712724 -2.9712724 -0.0079510687 -0.01340969 -0.010011587 -0.00043192974 -2.9712724 0 279500 -2.9712724 -2.9712724 0.00031232773 0.00023809622 0.0001275554 0.00057133157 -2.9712724 0 279600 -2.9712724 -2.9712724 -8.9487763e-07 -5.1768386e-06 3.4350571e-06 -9.4285138e-07 -2.9712724 0 279700 -2.9712724 -2.9712724 -3.1424294e-07 -7.6020427e-07 7.9402053e-08 -2.619266e-07 -2.9712724 0 279800 -2.9712724 -2.9712724 -1.9269797e-07 -3.4430104e-07 -1.4095401e-07 -9.2838854e-08 -2.9712724 0 279900 -2.9712724 -2.9712724 4.0631437e-08 3.2778113e-08 8.6427907e-08 2.6882901e-09 -2.9712724 0 279964 -2.9712724 -2.9712724 3.9180427e-09 2.8723317e-09 9.3931541e-09 -5.1135761e-10 -2.9712724 0 Loop time of 5.54753 on 1 procs for 825 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 = -2.97126965172 -2.97127244543 -2.97127244543 Force two-norm initial, final = 0.00368281 1.70512e-11 Force max component initial, final = 0.00356771 1.29354e-11 Final line search alpha, max atom move = 1 1.29354e-11 Iterations, force evaluations = 825 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.384 | 5.384 | 5.384 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 0.75 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.1207 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279964 -2.9716791 -2.9716791 -1.6046691 0.53924393 -0.17057691 -5.1826742 -2.9716791 0 280000 -2.9716901 -2.9716901 -0.042761099 -0.19913574 -0.0047090746 0.075561518 -2.9716901 0 280100 -2.9716908 -2.9716908 0.11834148 0.13920421 0.16486768 0.05095255 -2.9716908 0 280200 -2.9716908 -2.9716908 -0.066793903 -0.048018567 -0.069133669 -0.083229472 -2.9716908 0 280300 -2.9716909 -2.9716909 0.016291534 0.022614992 -0.0023760319 0.028635643 -2.9716909 0 280400 -2.9716909 -2.9716909 0.0018677937 0.0028433154 0.0023427316 0.00041733422 -2.9716909 0 280500 -2.9716909 -2.9716909 -3.3374332e-06 -1.3003715e-05 -9.8756999e-06 1.2867116e-05 -2.9716909 0 280600 -2.9716909 -2.9716909 2.4721342e-07 1.6902846e-06 -7.885823e-08 -8.6978605e-07 -2.9716909 0 280667 -2.9716909 -2.9716909 -6.3720231e-08 -5.6164619e-08 -1.4826094e-07 1.3264864e-08 -2.9716909 0 Loop time of 4.6765 on 1 procs for 703 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 = -2.97167908693 -2.97169085962 -2.97169085962 Force two-norm initial, final = 0.0073957 2.30942e-10 Force max component initial, final = 0.00713705 2.04145e-10 Final line search alpha, max atom move = 1 2.04145e-10 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5361 | 4.5361 | 4.5361 | 0.0 | 97.00 Neigh | 0.0024953 | 0.0024953 | 0.0024953 | 0.0 | 0.05 Comm | 0.035401 | 0.035401 | 0.035401 | 0.0 | 0.76 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.1016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280667 -2.9723026 -2.9723026 -2.4406967 0.70924784 -0.25357599 -7.7777619 -2.9723026 0 280700 -2.9723279 -2.9723279 1.4482374 2.1987494 1.1284223 1.0175407 -2.9723279 0 280800 -2.9723297 -2.9723297 0.014890593 0.018861438 0.0092718601 0.016538482 -2.9723297 0 280900 -2.9723297 -2.9723297 0.0038310865 0.015866939 0.00068965992 -0.0050633395 -2.9723297 0 281000 -2.9723297 -2.9723297 -0.001887699 0.0033131389 -0.0035743495 -0.0054018865 -2.9723297 0 281100 -2.9723297 -2.9723297 -2.4498265e-05 -6.3601577e-05 0.00031658114 -0.00032647436 -2.9723297 0 281200 -2.9723297 -2.9723297 1.7304642e-05 0.00021273899 0.00023506017 -0.00039588524 -2.9723297 0 281300 -2.9723297 -2.9723297 -1.910837e-07 2.0717102e-05 -5.0221333e-06 -1.626822e-05 -2.9723297 0 281377 -2.9723297 -2.9723297 -3.977712e-08 4.9209612e-08 -7.6153674e-08 -9.2387298e-08 -2.9723297 0 Loop time of 4.67268 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97230260268 -2.97232966653 -2.97232966653 Force two-norm initial, final = 0.0110867 1.74211e-09 Force max component initial, final = 0.0107093 2.76605e-10 Final line search alpha, max atom move = 0.5 1.38303e-10 Iterations, force evaluations = 710 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5314 | 4.5314 | 4.5314 | 0.0 | 96.98 Neigh | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.04 Comm | 0.035246 | 0.035246 | 0.035246 | 0.0 | 0.75 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.1033 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281377 -2.973148 -2.973148 -3.2694081 0.84260312 -0.33848734 -10.31234 -2.973148 0 281400 -2.9731911 -2.9731911 -0.50415715 -0.83790989 -0.45214119 -0.22242036 -2.9731911 0 281500 -2.9731964 -2.9731964 -0.038919032 0.074578573 -0.011470091 -0.17986558 -2.9731964 0 281600 -2.9731966 -2.9731966 -0.0046771107 -0.075489995 0.038034592 0.023424072 -2.9731966 0 281700 -2.9731966 -2.9731966 0.0079490764 0.017020825 -0.0059612986 0.012787703 -2.9731966 0 281800 -2.9731966 -2.9731966 -0.0067128213 -0.0081941854 -0.0063035433 -0.0056407352 -2.9731966 0 281900 -2.9731966 -2.9731966 -0.0031569856 -0.0023263854 -0.0029023011 -0.0042422703 -2.9731966 0 281969 -2.9731966 -2.9731966 0.00067820955 0.0011654627 0.00084769347 2.1472529e-05 -2.9731966 0 Loop time of 3.92689 on 1 procs for 592 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 = -2.97314799582 -2.97319658361 -2.97319658361 Force two-norm initial, final = 0.01469 2.161e-06 Force max component initial, final = 0.0141963 1.60392e-06 Final line search alpha, max atom move = 1 1.60392e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.807 | 3.807 | 3.807 | 0.0 | 96.95 Neigh | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.06 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 0.76 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.02 Other | | 0.0867 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281969 -2.9742236 -2.9742236 -4.015278 1.063045 -0.42460284 -12.684276 -2.9742236 0 282000 -2.9742956 -2.9742956 -0.034703829 -0.39476955 -0.44330214 0.73396021 -2.9742956 0 282100 -2.9742996 -2.9742996 -0.0016159933 0.0016155668 0.0030781217 -0.0095416685 -2.9742996 0 282200 -2.9742996 -2.9742996 -0.00060869906 0.00040506141 -0.00033450848 -0.0018966501 -2.9742996 0 282300 -2.9742996 -2.9742996 -5.723732e-05 1.0631579e-05 -3.4594695e-05 -0.00014774884 -2.9742996 0 282334 -2.9742996 -2.9742996 6.2439961e-06 4.4196857e-06 1.1717134e-05 2.5951687e-06 -2.9742996 0 Loop time of 2.38493 on 1 procs for 365 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97422361413 -2.97429958313 -2.97429958313 Force two-norm initial, final = 0.0180806 1.08292e-07 Force max component initial, final = 0.0174567 3.0542e-08 Final line search alpha, max atom move = 0.5 1.5271e-08 Iterations, force evaluations = 365 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3117 | 2.3117 | 2.3117 | 0.0 | 96.93 Neigh | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.09 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 0.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Other | | 0.05238 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52042 ave 52042 max 52042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52042 Ave neighs/atom = 448.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282334 -2.9755359 -2.9755359 -4.778984 1.1249809 -0.44662849 -15.015304 -2.9755359 0 282400 -2.9756434 -2.9756434 -0.11290678 0.14089218 -0.36519343 -0.1144191 -2.9756434 0 282500 -2.9756443 -2.9756443 0.00154278 -0.0069703834 0.0041356705 0.007463053 -2.9756443 0 282600 -2.9756443 -2.9756443 0.00026701549 0.00028393278 5.1994874e-05 0.00046511881 -2.9756443 0 282689 -2.9756443 -2.9756443 5.071995e-08 -9.1532103e-06 -1.096323e-05 2.0268601e-05 -2.9756443 0 Loop time of 2.42504 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9755359458 -2.97564433314 -2.97564433314 Force two-norm initial, final = 0.0213893 4.41639e-08 Force max component initial, final = 0.0206577 2.78853e-08 Final line search alpha, max atom move = 0.5 1.39427e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3521 | 2.3521 | 2.3521 | 0.0 | 96.99 Neigh | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.07 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.75 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Other | | 0.05245 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282689 -2.9770833 -2.9770833 -5.6392358 0.94135258 -0.59438296 -17.264677 -2.9770833 0 282700 -2.9771989 -2.9771989 0.41641156 -0.35651895 0.20101764 1.404736 -2.9771989 0 282800 -2.9772246 -2.9772246 0.41996115 -0.035019026 0.35582351 0.93907895 -2.9772246 0 282900 -2.9772282 -2.9772282 -0.090206523 -0.31875702 -0.056247705 0.10438516 -2.9772282 0 283000 -2.9772284 -2.9772284 -0.023847115 -0.11099673 -0.037758814 0.077214201 -2.9772284 0 283100 -2.9772285 -2.9772285 -0.0081511523 0.0099591384 -0.061614639 0.027202044 -2.9772285 0 283200 -2.9772285 -2.9772285 0.016330315 0.014089489 0.010904394 0.023997063 -2.9772285 0 283300 -2.9772285 -2.9772285 -0.0047545206 -0.010225285 -0.0038115379 -0.00022673868 -2.9772285 0 283400 -2.9772285 -2.9772285 0.0012897219 0.0032616308 0.0034748675 -0.0028673328 -2.9772285 0 283500 -2.9772285 -2.9772285 -0.00026275288 -0.0005127888 1.9221268e-05 -0.00029469111 -2.9772285 0 283600 -2.9772285 -2.9772285 3.4827032e-05 1.6591675e-05 2.3722951e-05 6.416647e-05 -2.9772285 0 283700 -2.9772285 -2.9772285 7.2684345e-05 4.659793e-05 0.00012063831 5.081679e-05 -2.9772285 0 283746 -2.9772285 -2.9772285 6.8055976e-10 -5.0423772e-08 8.6818793e-08 -3.4353342e-08 -2.9772285 0 Loop time of 7.04133 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97708325306 -2.97722850209 -2.97722850209 Force two-norm initial, final = 0.024562 1.10792e-09 Force max component initial, final = 0.0237428 2.24851e-10 Final line search alpha, max atom move = 0.5 1.12426e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8315 | 6.8315 | 6.8315 | 0.0 | 97.02 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.03 Comm | 0.053076 | 0.053076 | 0.053076 | 0.0 | 0.75 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.02 Other | | 0.1536 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283746 -2.9788531 -2.9788531 -6.2631518 0.83163173 -0.5612622 -19.059825 -2.9788531 0 283800 -2.9790253 -2.9790253 0.38019348 0.56343306 0.70101375 -0.12386635 -2.9790253 0 283900 -2.9790333 -2.9790333 -0.27217742 -0.21981029 -0.13260309 -0.46411889 -2.9790333 0 284000 -2.9790337 -2.9790337 0.047659959 0.04000776 0.042351331 0.060620786 -2.9790337 0 284100 -2.9790337 -2.9790337 -0.00085423122 8.965004e-06 -0.0019499344 -0.00062172426 -2.9790337 0 284200 -2.9790337 -2.9790337 0.025083246 0.027072097 0.013474298 0.034703343 -2.9790337 0 284300 -2.9790337 -2.9790337 0.0038144111 0.013155551 -0.0031524878 0.00144017 -2.9790337 0 284400 -2.9790337 -2.9790337 -0.00017318926 -0.0013983545 0.0017165843 -0.00083779755 -2.9790337 0 284500 -2.9790337 -2.9790337 -0.0025399235 -0.0020043171 -0.0031386295 -0.002476824 -2.9790337 0 284600 -2.9790337 -2.9790337 0.00030648704 0.00018600751 0.00036047556 0.00037297805 -2.9790337 0 284700 -2.9790337 -2.9790337 4.3600978e-06 9.704204e-06 1.3508749e-05 -1.013266e-05 -2.9790337 0 284800 -2.9790337 -2.9790337 8.5613647e-09 -3.3913642e-08 -5.9161436e-09 6.551388e-08 -2.9790337 0 284815 -2.9790337 -2.9790337 7.8716569e-10 2.0768989e-09 -2.2172841e-09 2.5018823e-09 -2.9790337 0 Loop time of 7.04992 on 1 procs for 1069 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97885313503 -2.97903374932 -2.97903374932 Force two-norm initial, final = 0.0271033 2.40454e-10 Force max component initial, final = 0.0261993 5.4318e-11 Final line search alpha, max atom move = 0.5 2.7159e-11 Iterations, force evaluations = 1069 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8353 | 6.8353 | 6.8353 | 0.0 | 96.96 Neigh | 0.0060296 | 0.0060296 | 0.0060296 | 0.0 | 0.09 Comm | 0.053281 | 0.053281 | 0.053281 | 0.0 | 0.76 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.02 Other | | 0.154 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284815 -2.9808012 -2.9808012 -6.6682671 0.61553649 -0.32583246 -20.294505 -2.9808012 0 284900 -2.9810066 -2.9810066 0.63487279 0.80962978 0.43375811 0.66123047 -2.9810066 0 285000 -2.9810096 -2.9810096 -0.028327851 -0.026510049 -0.14152283 0.083049328 -2.9810096 0 285100 -2.9810097 -2.9810097 -0.01987146 -0.013021422 0.0081326116 -0.054725569 -2.9810097 0 285200 -2.9810097 -2.9810097 -0.022709256 -0.024560842 -0.025346014 -0.018220911 -2.9810097 0 285300 -2.9810097 -2.9810097 0.0016838948 0.003522043 0.0042891002 -0.0027594587 -2.9810097 0 285362 -2.9810097 -2.9810097 -1.4554879e-05 -0.00017117632 -0.0001151897 0.00024270138 -2.9810097 0 Loop time of 3.61486 on 1 procs for 547 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 = -2.9808011762 -2.98100973172 -2.98100973172 Force two-norm initial, final = 0.0288391 4.99416e-07 Force max component initial, final = 0.0278823 3.33462e-07 Final line search alpha, max atom move = 1 3.33462e-07 Iterations, force evaluations = 547 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5029 | 3.5029 | 3.5029 | 0.0 | 96.90 Neigh | 0.0052581 | 0.0052581 | 0.0052581 | 0.0 | 0.15 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 0.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.02 Other | | 0.07853 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285362 -2.9828365 -2.9828365 -6.7148036 0.1725538 -0.1733689 -20.143596 -2.9828365 0 285400 -2.9830364 -2.9830364 -0.47355839 -0.32262844 -0.6548026 -0.44324414 -2.9830364 0 285500 -2.9830439 -2.9830439 -0.23033169 -0.38417704 -0.18372342 -0.12309462 -2.9830439 0 285600 -2.9830461 -2.9830461 -0.27731924 -0.47869202 -0.11153604 -0.24172965 -2.9830461 0 285700 -2.9830474 -2.9830474 -0.17516651 -0.21237231 -0.16473154 -0.14839567 -2.9830474 0 285800 -2.9830487 -2.9830487 -0.0097326932 -0.013065481 -0.0010569337 -0.015075665 -2.9830487 0 285900 -2.9830487 -2.9830487 -0.0020532155 -0.00036416078 -0.0015705714 -0.0042249144 -2.9830487 0 286000 -2.9830487 -2.9830487 -0.00059278551 -0.00059008677 -0.00097865383 -0.00020961593 -2.9830487 0 286068 -2.9830487 -2.9830487 -9.0253291e-09 4.5964542e-08 -1.1648266e-07 4.344213e-08 -2.9830487 0 Loop time of 4.83157 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98283648193 -2.98304871347 -2.98304871347 Force two-norm initial, final = 0.0286465 2.00529e-08 Force max component initial, final = 0.0276602 5.06849e-09 Final line search alpha, max atom move = 0.5 2.53425e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6827 | 4.6827 | 4.6827 | 0.0 | 96.92 Neigh | 0.0060849 | 0.0060849 | 0.0060849 | 0.0 | 0.13 Comm | 0.036887 | 0.036887 | 0.036887 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.105 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286068 -2.984787 -2.984787 -6.3503666 -0.52896999 0.20408066 -18.72621 -2.984787 0 286100 -2.9849629 -2.9849629 -0.47788749 -0.82907227 -1.0423328 0.43774258 -2.9849629 0 286200 -2.9849709 -2.9849709 -0.0023135188 -0.0065363651 0.096317873 -0.096722064 -2.9849709 0 286300 -2.9849712 -2.9849712 -0.010865749 -0.02572785 0.0756366 -0.082505997 -2.9849712 0 286400 -2.9849713 -2.9849713 -0.053502652 -0.046494091 -0.057019044 -0.05699482 -2.9849713 0 286500 -2.9849713 -2.9849713 -0.00053190436 -0.0016862011 0.00070063716 -0.00061014912 -2.9849713 0 286600 -2.9849713 -2.9849713 0.00014622651 -2.0283651e-05 0.00075638371 -0.00029742053 -2.9849713 0 286700 -2.9849713 -2.9849713 6.5376423e-05 0.0001103112 2.4447062e-05 6.1371005e-05 -2.9849713 0 286774 -2.9849713 -2.9849713 5.4421463e-09 -5.4815244e-09 -1.6711713e-08 3.8519677e-08 -2.9849713 0 Loop time of 4.80324 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98478696662 -2.98497126042 -2.98497126042 Force two-norm initial, final = 0.0266478 1.24442e-09 Force max component initial, final = 0.0257007 2.50437e-10 Final line search alpha, max atom move = 0.5 1.25219e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6572 | 4.6572 | 4.6572 | 0.0 | 96.96 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.08 Comm | 0.036428 | 0.036428 | 0.036428 | 0.0 | 0.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.1048 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286774 -2.9864068 -2.9864068 -5.2653865 -1.3670857 0.66202238 -15.091096 -2.9864068 0 286800 -2.986515 -2.986515 -0.28436574 0.42431704 -0.8285566 -0.44885767 -2.986515 0 286900 -2.9865231 -2.9865231 0.022970138 0.69901115 -0.18503119 -0.44506955 -2.9865231 0 287000 -2.9865252 -2.9865252 0.0086265017 0.15198381 -0.099417777 -0.026686526 -2.9865252 0 287100 -2.9865259 -2.9865259 0.00087495473 -0.11528559 0.052065598 0.065844858 -2.9865259 0 287200 -2.9865261 -2.9865261 -0.010620029 0.033211406 0.012335625 -0.077407119 -2.9865261 0 287300 -2.9865262 -2.9865262 -0.017966488 -0.026440612 -0.025122257 -0.0023365963 -2.9865262 0 287400 -2.9865262 -2.9865262 -0.021348417 -0.01703167 -0.035278284 -0.011735298 -2.9865262 0 287500 -2.9865262 -2.9865262 -0.00539236 -0.0054597905 -0.0075908317 -0.0031264578 -2.9865262 0 287600 -2.9865262 -2.9865262 -0.0011846894 -0.0017362734 -0.003076309 0.001258514 -2.9865262 0 287700 -2.9865262 -2.9865262 7.5723486e-05 -0.00019710372 -0.00046418423 0.00088845841 -2.9865262 0 287800 -2.9865262 -2.9865262 5.2493792e-05 2.5357833e-05 1.8990202e-05 0.00011313334 -2.9865262 0 287829 -2.9865262 -2.9865262 3.5657125e-06 1.4231938e-06 -3.7158877e-07 9.6455323e-06 -2.9865262 0 Loop time of 7.05756 on 1 procs for 1055 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98640678227 -2.9865262205 -2.9865262205 Force two-norm initial, final = 0.0215765 1.86307e-08 Force max component initial, final = 0.0207021 1.32329e-08 Final line search alpha, max atom move = 0.5 6.61643e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8484 | 6.8484 | 6.8484 | 0.0 | 97.04 Neigh | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.02 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 0.75 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.02 Other | | 0.1532 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 287829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287829 -2.9874089 -2.9874089 -3.2631469 -2.1590732 1.4385315 -9.0688991 -2.9874089 0 287900 -2.9874504 -2.9874504 -0.0033582343 -0.07079801 0.097876525 -0.037153218 -2.9874504 0 288000 -2.9874509 -2.9874509 0.035704307 0.043701077 0.022591678 0.040820167 -2.9874509 0 288100 -2.9874509 -2.9874509 0.00059047828 0.0027088787 -0.00019012121 -0.00074732267 -2.9874509 0 288200 -2.9874509 -2.9874509 -6.9968168e-05 -0.00010056387 -0.00012096038 1.1619744e-05 -2.9874509 0 288259 -2.9874509 -2.9874509 1.3061818e-07 -1.3459383e-06 5.028763e-07 1.2349165e-06 -2.9874509 0 Loop time of 2.84433 on 1 procs for 430 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98740892551 -2.98745090949 -2.98745090949 Force two-norm initial, final = 0.0133912 5.40647e-09 Force max component initial, final = 0.0124362 1.84533e-09 Final line search alpha, max atom move = 0.5 9.22664e-10 Iterations, force evaluations = 430 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7592 | 2.7592 | 2.7592 | 0.0 | 97.01 Neigh | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.06 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.77 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Other | | 0.06105 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288259 -2.987593 -2.987593 -0.5711106 -2.7449483 2.3668804 -1.335264 -2.987593 0 288300 -2.9875942 -2.9875942 -0.055579582 -0.068764887 -0.042766596 -0.055207264 -2.9875942 0 288400 -2.9875942 -2.9875942 -0.016556905 -0.0094212465 -0.026639289 -0.01361018 -2.9875942 0 288500 -2.9875942 -2.9875942 -0.0063071962 -0.0071231465 -0.0091421687 -0.0026562735 -2.9875942 0 288600 -2.9875942 -2.9875942 -0.0010829736 -0.0029508638 -0.00017555555 -0.00012250147 -2.9875942 0 288700 -2.9875942 -2.9875942 0.00010549748 2.7659207e-05 0.00017212136 0.00011671186 -2.9875942 0 288800 -2.9875942 -2.9875942 -0.00013635966 -0.00019999051 -0.00010304442 -0.00010604406 -2.9875942 0 288900 -2.9875942 -2.9875942 1.8633701e-05 1.8557967e-05 1.7619082e-05 1.9724053e-05 -2.9875942 0 288940 -2.9875942 -2.9875942 -3.8093709e-06 -6.6900073e-06 -8.6168083e-07 -3.8764247e-06 -2.9875942 0 Loop time of 4.55045 on 1 procs for 681 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 = -2.98759296293 -2.98759421172 -2.98759421172 Force two-norm initial, final = 0.00532101 1.11833e-08 Force max component initial, final = 0.00376336 9.17277e-09 Final line search alpha, max atom move = 1 9.17277e-09 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4151 | 4.4151 | 4.4151 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 0.75 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.02 Other | | 0.1003 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288940 -2.9869939 -2.9869939 2.0127365 -3.2506529 3.113058 6.1758043 -2.9869939 0 289000 -2.9870122 -2.9870122 0.2223095 0.73630043 -0.20240529 0.13303335 -2.9870122 0 289100 -2.9870129 -2.9870129 0.0082178138 0.018456545 0.016606851 -0.010409954 -2.9870129 0 289200 -2.9870129 -2.9870129 0.018715001 0.01366135 0.058672638 -0.016188986 -2.9870129 0 289300 -2.9870129 -2.9870129 1.1816503e-05 0.0002474329 0.00024615667 -0.00045814005 -2.9870129 0 289400 -2.9870129 -2.9870129 -0.00017477575 -0.00088160589 -0.00077475551 0.0011320342 -2.9870129 0 289500 -2.9870129 -2.9870129 -0.00055460656 -0.00070473761 -0.00033641756 -0.00062266451 -2.9870129 0 289600 -2.9870129 -2.9870129 2.036695e-05 -2.5045133e-05 0.00028683215 -0.00020068617 -2.9870129 0 289646 -2.9870129 -2.9870129 -1.5050198e-07 -1.3548718e-06 2.4443365e-06 -1.5409705e-06 -2.9870129 0 Loop time of 4.64662 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98699387951 -2.9870128782 -2.9870128782 Force two-norm initial, final = 0.0107498 1.16535e-07 Force max component initial, final = 0.00846682 1.95633e-08 Final line search alpha, max atom move = 0.5 9.78167e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5057 | 4.5057 | 4.5057 | 0.0 | 96.97 Neigh | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.05 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.1018 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289646 -2.9858628 -2.9858628 4.0989267 -3.2130506 3.4887096 12.021121 -2.9858628 0 289700 -2.9859266 -2.9859266 -0.19465095 -0.11619992 -0.18027742 -0.2874755 -2.9859266 0 289800 -2.9859276 -2.9859276 0.0043765907 0.022075828 0.0039514538 -0.01289751 -2.9859276 0 289900 -2.9859277 -2.9859277 0.0089801042 0.0080582314 0.010046685 0.0088353961 -2.9859277 0 290000 -2.9859277 -2.9859277 -0.00024173107 -0.00025080938 -0.00022068948 -0.00025369435 -2.9859277 0 290057 -2.9859277 -2.9859277 6.7324687e-05 -0.00010646181 0.00023654336 7.1892507e-05 -2.9859277 0 Loop time of 2.74615 on 1 procs for 411 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 = -2.98586280587 -2.98592767277 -2.98592767277 Force two-norm initial, final = 0.0183041 4.7971e-07 Force max component initial, final = 0.0164826 3.24376e-07 Final line search alpha, max atom move = 1 3.24376e-07 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6606 | 2.6606 | 2.6606 | 0.0 | 96.88 Neigh | 0.0061069 | 0.0061069 | 0.0061069 | 0.0 | 0.22 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 0.74 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.05854 | | | 2.13 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290057 -2.9847866 -2.9847866 4.1685741 0.88179266 -0.22784367 11.851773 -2.9847866 0 290100 -2.9848463 -2.9848463 -0.015324054 0.18431622 0.055066643 -0.28535502 -2.9848463 0 290200 -2.9848485 -2.9848485 -0.063412923 -0.22432876 -0.19975899 0.23384898 -2.9848485 0 290300 -2.9848487 -2.9848487 0.066060481 0.071807549 0.092375999 0.033997893 -2.9848487 0 290400 -2.9848487 -2.9848487 -0.026475949 -0.014257239 -0.024243629 -0.040926979 -2.9848487 0 290500 -2.9848487 -2.9848487 0.0083096952 0.015728476 -0.0081814509 0.01738206 -2.9848487 0 290600 -2.9848487 -2.9848487 -0.00037200995 7.4084588e-05 -0.0010522582 -0.00013785622 -2.9848487 0 290700 -2.9848487 -2.9848487 9.9248154e-05 0.00056459486 -0.00042596367 0.00015911328 -2.9848487 0 290800 -2.9848487 -2.9848487 -4.9028698e-05 -5.357172e-06 7.5773438e-05 -0.00021750236 -2.9848487 0 290900 -2.9848487 -2.9848487 -1.7056202e-07 -4.4633405e-08 -4.5863302e-07 -8.419639e-09 -2.9848487 0 290902 -2.9848487 -2.9848487 -6.9042043e-07 -3.3020835e-06 2.7504468e-07 9.5577754e-07 -2.9848487 0 Loop time of 5.54347 on 1 procs for 845 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 = -2.98478664452 -2.98484868211 -2.98484868211 Force two-norm initial, final = 0.0169163 4.74516e-09 Force max component initial, final = 0.0162545 4.52992e-09 Final line search alpha, max atom move = 1 4.52992e-09 Iterations, force evaluations = 845 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3786 | 5.3786 | 5.3786 | 0.0 | 97.03 Neigh | 0.004231 | 0.004231 | 0.004231 | 0.0 | 0.08 Comm | 0.040952 | 0.040952 | 0.040952 | 0.0 | 0.74 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.02 Other | | 0.1187 | | | 2.14 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290902 -2.9833 -2.9833 5.5002502 -2.8802575 3.0050346 16.375973 -2.9833 0 291000 -2.983413 -2.983413 0.2351628 0.26233968 -0.39023843 0.83338714 -2.983413 0 291100 -2.9834151 -2.9834151 -0.039430094 0.054586033 -0.039460918 -0.1334154 -2.9834151 0 291200 -2.9834154 -2.9834154 -0.0025963616 0.010453853 0.0413606 -0.059603537 -2.9834154 0 291300 -2.9834154 -2.9834154 0.00066534052 0.0020158192 -0.0033569681 0.0033371705 -2.9834154 0 291400 -2.9834154 -2.9834154 0.00077492523 0.00064305468 0.00067141839 0.0010103026 -2.9834154 0 291500 -2.9834154 -2.9834154 -6.2200061e-06 -3.2270154e-05 7.27689e-07 1.2882447e-05 -2.9834154 0 291600 -2.9834154 -2.9834154 -5.4764967e-07 -7.3943712e-07 -1.8439905e-07 -7.1911286e-07 -2.9834154 0 291608 -2.9834154 -2.9834154 -1.2817206e-09 3.0082614e-09 -1.9847027e-09 -4.8687207e-09 -2.9834154 0 Loop time of 4.77897 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98330000848 -2.98341543917 -2.98341543917 Force two-norm initial, final = 0.0239992 7.33512e-10 Force max component initial, final = 0.0224651 1.70956e-10 Final line search alpha, max atom move = 0.5 8.54779e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6296 | 4.6296 | 4.6296 | 0.0 | 96.87 Neigh | 0.0078318 | 0.0078318 | 0.0078318 | 0.0 | 0.16 Comm | 0.036083 | 0.036083 | 0.036083 | 0.0 | 0.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.1045 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 291608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291608 -2.9818876 -2.9818876 5.5859742 -2.5144774 2.7466419 16.525758 -2.9818876 0 291700 -2.9820013 -2.9820013 -0.098027716 -0.24864927 -0.035371277 -0.010062604 -2.9820013 0 291800 -2.9820018 -2.9820018 -0.008204892 -0.020029279 -0.0021976971 -0.0023877 -2.9820018 0 291900 -2.9820018 -2.9820018 -0.0037961932 -0.0120589 0.0029289218 -0.0022586015 -2.9820018 0 292000 -2.9820018 -2.9820018 -0.0023449388 -0.0012702631 -0.0040112748 -0.0017532785 -2.9820018 0 292073 -2.9820018 -2.9820018 -7.0435177e-06 -8.8201455e-05 3.3846164e-05 3.3224738e-05 -2.9820018 0 Loop time of 3.02082 on 1 procs for 465 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98188764514 -2.98200178931 -2.98200178931 Force two-norm initial, final = 0.0240557 4.08041e-07 Force max component initial, final = 0.0226784 1.21096e-07 Final line search alpha, max atom move = 0.5 6.05481e-08 Iterations, force evaluations = 465 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9255 | 2.9255 | 2.9255 | 0.0 | 96.84 Neigh | 0.0054281 | 0.0054281 | 0.0054281 | 0.0 | 0.18 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 0.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.02 Other | | 0.0654 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292073 -2.9806232 -2.9806232 5.0959364 -2.2013238 2.3445229 15.14461 -2.9806232 0 292100 -2.9807125 -2.9807125 -0.061050898 -0.029204532 -0.045404297 -0.10854386 -2.9807125 0 292200 -2.9807184 -2.9807184 -0.027484336 -0.021396284 -0.059438153 -0.0016185707 -2.9807184 0 292300 -2.9807184 -2.9807184 0.01568138 0.027518213 -0.012469699 0.031995626 -2.9807184 0 292400 -2.9807184 -2.9807184 0.028134734 0.054830538 0.028627326 0.00094633699 -2.9807184 0 292500 -2.9807184 -2.9807184 -0.001003654 -0.0015862894 -0.00051496737 -0.00090970521 -2.9807184 0 292600 -2.9807184 -2.9807184 -0.00027456228 0.00035611 -0.00064075337 -0.00053904348 -2.9807184 0 292700 -2.9807184 -2.9807184 1.5862891e-05 3.9151996e-05 7.5560731e-05 -6.7124055e-05 -2.9807184 0 292779 -2.9807184 -2.9807184 3.3348386e-09 -1.3358695e-07 2.6150895e-08 1.1744057e-07 -2.9807184 0 Loop time of 4.80057 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98062323334 -2.98071842736 -2.98071842736 Force two-norm initial, final = 0.0219823 8.34837e-09 Force max component initial, final = 0.0207904 1.41347e-09 Final line search alpha, max atom move = 0.5 7.06733e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6556 | 4.6556 | 4.6556 | 0.0 | 96.98 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.08 Comm | 0.036148 | 0.036148 | 0.036148 | 0.0 | 0.75 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1042 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292779 -2.9795614 -2.9795614 4.3622068 -1.7835806 1.9282322 12.941969 -2.9795614 0 292800 -2.9796253 -2.9796253 -0.90248215 -0.76890156 -3.1343262 1.1957813 -2.9796253 0 292900 -2.9796305 -2.9796305 -0.080858309 0.025782536 -0.05526345 -0.21309401 -2.9796305 0 293000 -2.9796307 -2.9796307 0.063323958 0.091947239 0.14149038 -0.043465745 -2.9796307 0 293100 -2.9796308 -2.9796308 0.055604833 0.024553293 0.058954861 0.083306346 -2.9796308 0 293200 -2.9796308 -2.9796308 0.0029495928 -0.00079453288 0.004865866 0.0047774451 -2.9796308 0 293300 -2.9796308 -2.9796308 0.00036462124 -0.00018472726 0.00064649789 0.0006320931 -2.9796308 0 293400 -2.9796308 -2.9796308 1.7504823e-06 3.7769403e-06 5.3102111e-09 1.4691964e-06 -2.9796308 0 293453 -2.9796308 -2.9796308 -3.0220929e-06 -9.9678051e-07 -6.9112313e-06 -1.1582668e-06 -2.9796308 0 Loop time of 4.44733 on 1 procs for 674 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 = -2.9795613569 -2.97963080951 -2.97963080951 Force two-norm initial, final = 0.0187457 9.85233e-09 Force max component initial, final = 0.0177725 9.49328e-09 Final line search alpha, max atom move = 1 9.49328e-09 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3108 | 4.3108 | 4.3108 | 0.0 | 96.93 Neigh | 0.0042341 | 0.0042341 | 0.0042341 | 0.0 | 0.10 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 0.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.01 Other | | 0.09673 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293453 -2.978724 -2.978724 3.4762512 -1.4161843 1.5110768 10.333861 -2.978724 0 293500 -2.9787673 -2.9787673 -0.39861292 -0.45993259 -0.27266936 -0.4632368 -2.9787673 0 293600 -2.9787682 -2.9787682 -0.0041571901 -0.014099945 0.031092665 -0.029464291 -2.9787682 0 293700 -2.9787683 -2.9787683 -0.0033046672 -0.0046812267 -0.0018049189 -0.0034278561 -2.9787683 0 293800 -2.9787683 -2.9787683 -4.5737297e-05 -0.0001367315 -1.8922632e-05 1.844224e-05 -2.9787683 0 293808 -2.9787683 -2.9787683 -4.4257424e-06 -3.9194755e-06 -4.6758939e-06 -4.6818579e-06 -2.9787683 0 Loop time of 2.38376 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9787240341 -2.97876826104 -2.97876826104 Force two-norm initial, final = 0.0149529 1.16187e-07 Force max component initial, final = 0.0141951 2.54008e-08 Final line search alpha, max atom move = 0.5 1.27004e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3095 | 2.3095 | 2.3095 | 0.0 | 96.88 Neigh | 0.0038342 | 0.0038342 | 0.0038342 | 0.0 | 0.16 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 0.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Other | | 0.0517 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293808 -2.9781207 -2.9781207 2.4988634 -1.0061127 1.0793755 7.4233275 -2.9781207 0 293900 -2.9781435 -2.9781435 -0.005465224 -0.088089925 0.10435399 -0.03265974 -2.9781435 0 294000 -2.9781438 -2.9781438 0.0042616224 0.013750184 0.042001308 -0.042966624 -2.9781438 0 294100 -2.9781439 -2.9781439 0.0093103261 0.052244499 -0.051806228 0.027492707 -2.9781439 0 294200 -2.9781439 -2.9781439 -0.0004427406 0.00050253701 -0.0076165962 0.0057858374 -2.9781439 0 294268 -2.9781439 -2.9781439 -0.00034719476 0.00020208483 -5.3774483e-05 -0.0011898946 -2.9781439 0 Loop time of 3.0608 on 1 procs for 460 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 = -2.97812066624 -2.97814392015 -2.97814392015 Force two-norm initial, final = 0.0107396 1.6828e-06 Force max component initial, final = 0.0101995 1.63488e-06 Final line search alpha, max atom move = 1 1.63488e-06 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9667 | 2.9667 | 2.9667 | 0.0 | 96.93 Neigh | 0.0039158 | 0.0039158 | 0.0039158 | 0.0 | 0.13 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.02 Other | | 0.06635 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294268 -2.9777557 -2.9777557 1.5073051 -0.67073469 0.61919078 4.5734592 -2.9777557 0 294300 -2.9777638 -2.9777638 0.068683504 0.41505353 0.066251267 -0.27525429 -2.9777638 0 294400 -2.9777644 -2.9777644 -0.017251514 -0.024541972 -0.0092238537 -0.017988716 -2.9777644 0 294500 -2.9777644 -2.9777644 0.00093950179 0.0027401999 -0.0026304167 0.0027087222 -2.9777644 0 294600 -2.9777644 -2.9777644 0.00079690021 0.0012229806 0.0020150176 -0.00084729764 -2.9777644 0 294700 -2.9777644 -2.9777644 4.2472323e-07 2.434603e-05 2.359228e-05 -4.666414e-05 -2.9777644 0 294800 -2.9777644 -2.9777644 1.6905316e-05 -3.4392802e-05 -7.5999956e-05 0.00016110871 -2.9777644 0 294900 -2.9777644 -2.9777644 -1.948112e-06 3.9290686e-07 8.9422169e-07 -7.1314645e-06 -2.9777644 0 295000 -2.9777644 -2.9777644 6.7449496e-09 -4.1904933e-09 1.647005e-08 7.9552927e-09 -2.9777644 0 295014 -2.9777644 -2.9777644 9.3331114e-09 2.7371208e-09 1.5555144e-08 9.7070693e-09 -2.9777644 0 Loop time of 5.08272 on 1 procs for 746 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 = -2.97775565564 -2.97776437842 -2.97776437842 Force two-norm initial, final = 0.00661125 3.0242e-11 Force max component initial, final = 0.00628496 2.13784e-11 Final line search alpha, max atom move = 1 2.13784e-11 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9336 | 4.9336 | 4.9336 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1096 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295014 -2.9776277 -2.9776277 0.52967417 -0.22555501 0.21835727 1.5962202 -2.9776277 0 295100 -2.9776289 -2.9776289 0.019962134 0.031911571 -0.013212487 0.041187318 -2.9776289 0 295200 -2.9776289 -2.9776289 0.00033181711 0.00047279965 0.00026274305 0.00025990863 -2.9776289 0 295300 -2.9776289 -2.9776289 2.8774021e-06 1.7278299e-06 5.4370372e-06 1.4673394e-06 -2.9776289 0 295368 -2.9776289 -2.9776289 -9.5530189e-08 2.1838447e-09 -1.4479137e-06 1.1591393e-06 -2.9776289 0 Loop time of 2.31753 on 1 procs for 354 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97762773878 -2.97762885328 -2.97762885328 Force two-norm initial, final = 0.00230894 2.84662e-09 Force max component initial, final = 0.0021938 1.99004e-09 Final line search alpha, max atom move = 0.5 9.95022e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2505 | 2.2505 | 2.2505 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 0.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Other | | 0.04964 | | | 2.14 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: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295368 -2.9777371 -2.9777371 -0.42802294 0.23101774 -0.22527153 -1.289815 -2.9777371 0 295400 -2.9777378 -2.9777378 -0.1292049 -0.083030575 -0.109709 -0.19487513 -2.9777378 0 295500 -2.9777378 -2.9777378 -0.014544342 0.00086222974 -0.018622852 -0.025872402 -2.9777378 0 295600 -2.9777378 -2.9777378 -0.0065911152 -0.0061405973 -0.014983164 0.0013504153 -2.9777378 0 295700 -2.9777378 -2.9777378 -0.0017767579 -0.0002594463 -0.0030970344 -0.0019737929 -2.9777378 0 295800 -2.9777378 -2.9777378 -1.7924756e-05 -5.9037179e-05 0.00011684205 -0.00011157914 -2.9777378 0 295900 -2.9777378 -2.9777378 8.3075687e-06 5.050172e-06 1.2451774e-05 7.4207606e-06 -2.9777378 0 296000 -2.9777378 -2.9777378 -2.309622e-07 -3.494824e-06 -6.6665097e-07 3.4685884e-06 -2.9777378 0 296083 -2.9777378 -2.9777378 2.3494305e-09 -1.8711081e-08 -9.7511766e-09 3.5510549e-08 -2.9777378 0 Loop time of 4.78827 on 1 procs for 715 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97773712043 -2.9777378087 -2.9777378087 Force two-norm initial, final = 0.00188012 6.25727e-11 Force max component initial, final = 0.00177276 4.88067e-11 Final line search alpha, max atom move = 0.5 2.44034e-11 Iterations, force evaluations = 715 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6462 | 4.6462 | 4.6462 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.02 Other | | 0.1054 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296083 -2.978085 -2.978085 -1.3059501 0.56002444 -0.49719409 -3.9806805 -2.978085 0 296100 -2.9780913 -2.9780913 0.084071896 0.22771687 0.024541798 -4.2979275e-05 -2.9780913 0 296200 -2.9780921 -2.9780921 0.063738709 -0.011894163 0.14440679 0.058703499 -2.9780921 0 296300 -2.9780921 -2.9780921 0.0028281232 0.005254858 0.0026694977 0.0005600138 -2.9780921 0 296400 -2.9780921 -2.9780921 0.010176777 0.017912816 0.00072943838 0.011888077 -2.9780921 0 296500 -2.9780921 -2.9780921 -0.0012817086 -0.0029671429 -0.001802005 0.00092402196 -2.9780921 0 296596 -2.9780921 -2.9780921 0.0003437252 0.00063453365 0.00045601489 -5.9372946e-05 -2.9780921 0 Loop time of 3.47283 on 1 procs for 513 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 = -2.97808501608 -2.9780921359 -2.9780921359 Force two-norm initial, final = 0.00574712 1.10393e-06 Force max component initial, final = 0.00547098 8.71996e-07 Final line search alpha, max atom move = 1 8.71996e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3709 | 3.3709 | 3.3709 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.75 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.02 Other | | 0.07512 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296596 -2.9786703 -2.9786703 -2.239281 0.93209661 -0.86998048 -6.779959 -2.9786703 0 296600 -2.9786816 -2.9786816 -4.3037213 -8.5494856 0.54336981 -4.9050482 -2.9786816 0 296700 -2.9786907 -2.9786907 0.15138713 0.2061777 0.12129173 0.12669195 -2.9786907 0 296800 -2.9786907 -2.9786907 -0.0048823103 -0.0063696904 0.010911761 -0.019189002 -2.9786907 0 296900 -2.9786907 -2.9786907 -0.0002899365 -0.00042213487 -0.00041143162 -3.6243012e-05 -2.9786907 0 296951 -2.9786907 -2.9786907 -7.7992573e-09 -4.7055599e-07 2.923858e-07 1.5477242e-07 -2.9786907 0 Loop time of 2.37983 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97867030902 -2.97869070962 -2.97869070962 Force two-norm initial, final = 0.00977565 2.15679e-08 Force max component initial, final = 0.00931735 5.38402e-09 Final line search alpha, max atom move = 0.5 2.69201e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3082 | 2.3082 | 2.3082 | 0.0 | 96.99 Neigh | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.08 Comm | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Other | | 0.05123 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296951 -2.9794895 -2.9794895 -2.9971701 1.2900636 -1.2147942 -9.0667796 -2.9794895 0 297000 -2.9795258 -2.9795258 -0.18261847 0.3320373 -0.54222637 -0.33766634 -2.9795258 0 297100 -2.979528 -2.979528 0.0001910247 0.0084439151 -0.036384599 0.028513758 -2.979528 0 297200 -2.979528 -2.979528 0.021962864 0.0083344529 0.033784953 0.023769188 -2.979528 0 297300 -2.979528 -2.979528 -0.00044577781 -0.0017161087 0.004127787 -0.0037490117 -2.979528 0 297326 -2.979528 -2.979528 6.9369479e-06 6.3150647e-06 2.2195082e-06 1.2276271e-05 -2.979528 0 Loop time of 2.40685 on 1 procs for 375 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97948945164 -2.97952804368 -2.97952804368 Force two-norm initial, final = 0.0131115 1.92426e-07 Force max component initial, final = 0.0124579 4.14433e-08 Final line search alpha, max atom move = 0.5 2.07216e-08 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.334 | 2.334 | 2.334 | 0.0 | 96.97 Neigh | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.08 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.76 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.02 Other | | 0.05225 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 297326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297326 -2.9805318 -2.9805318 -3.82372 1.5269311 -1.6646885 -11.333403 -2.9805318 0 297400 -2.9805901 -2.9805901 -0.18146682 0.34840887 -0.6006116 -0.29219772 -2.9805901 0 297500 -2.9805929 -2.9805929 -0.031714928 0.027569293 0.1594807 -0.28219478 -2.9805929 0 297600 -2.9805931 -2.9805931 -0.00049381379 -0.059585609 0.034126642 0.023977526 -2.9805931 0 297700 -2.9805932 -2.9805932 -0.0075279428 -0.049570763 0.087427144 -0.06044021 -2.9805932 0 297800 -2.9805932 -2.9805932 0.0011676392 0.0029271913 0.005188002 -0.0046122758 -2.9805932 0 297900 -2.9805932 -2.9805932 9.7021595e-05 7.073489e-05 0.00012640942 9.3920479e-05 -2.9805932 0 297906 -2.9805932 -2.9805932 -1.0544322e-05 2.5228703e-05 -9.2555492e-05 3.5693822e-05 -2.9805932 0 Loop time of 3.93993 on 1 procs for 580 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 = -2.98053183128 -2.980593189 -2.980593189 Force two-norm initial, final = 0.0163999 1.41556e-07 Force max component initial, final = 0.0155687 1.27112e-07 Final line search alpha, max atom move = 1 1.27112e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8218 | 3.8218 | 3.8218 | 0.0 | 97.00 Neigh | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.04 Comm | 0.029659 | 0.029659 | 0.029659 | 0.0 | 0.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.02 Other | | 0.08595 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 449.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297906 -2.9817737 -2.9817737 -4.4150324 1.861504 -1.9776829 -13.128918 -2.9817737 0 298000 -2.9818576 -2.9818576 -0.11078547 -0.19696373 -0.20221013 0.06681746 -2.9818576 0 298100 -2.981858 -2.981858 0.017471055 -0.08261225 0.080067633 0.054957783 -2.981858 0 298200 -2.9818581 -2.9818581 0.00086547621 0.0093704612 0.01311408 -0.019888113 -2.9818581 0 298300 -2.9818581 -2.9818581 0.0010588178 0.0092868496 0.0020284712 -0.0081388674 -2.9818581 0 298400 -2.9818581 -2.9818581 0.00021074958 0.00017038683 -0.00020782536 0.00066968727 -2.9818581 0 298500 -2.9818581 -2.9818581 -2.1963369e-05 -1.2760639e-05 -2.0396312e-05 -3.2733157e-05 -2.9818581 0 298600 -2.9818581 -2.9818581 9.6210304e-06 9.4921127e-06 1.9963466e-05 -5.9248744e-07 -2.9818581 0 298611 -2.9818581 -2.9818581 -1.3655522e-07 -1.153178e-06 1.4891826e-06 -7.4567025e-07 -2.9818581 0 Loop time of 4.68135 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98177372246 -2.98185807077 -2.98185807077 Force two-norm initial, final = 0.0190305 3.11861e-09 Force max component initial, final = 0.0180301 2.04453e-09 Final line search alpha, max atom move = 0.5 1.02227e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5388 | 4.5388 | 4.5388 | 0.0 | 96.96 Neigh | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 0.08 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.76 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.1022 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52180 ave 52180 max 52180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52180 Ave neighs/atom = 449.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298611 -2.9831617 -2.9831617 -4.8259195 2.119574 -2.304785 -14.292548 -2.9831617 0 298700 -2.9832609 -2.9832609 -0.4040582 -0.60324441 0.27114767 -0.88007786 -2.9832609 0 298800 -2.9832636 -2.9832636 0.00080750767 0.056568022 -0.18694202 0.13279652 -2.9832636 0 298900 -2.9832637 -2.9832637 0.027199941 0.016010404 0.068131752 -0.0025423337 -2.9832637 0 299000 -2.9832637 -2.9832637 0.0022820703 0.012415351 0.010279867 -0.015849007 -2.9832637 0 299100 -2.9832638 -2.9832638 0.00083671843 -0.0015651143 0.0012398336 0.0028354359 -2.9832638 0 299200 -2.9832638 -2.9832638 -0.001125423 -0.00046582317 -0.0016291743 -0.0012812716 -2.9832638 0 299300 -2.9832638 -2.9832638 0.00022262857 0.00043525241 0.0001663705 6.6262793e-05 -2.9832638 0 299317 -2.9832638 -2.9832638 -1.314559e-07 5.4352186e-07 -3.5210674e-07 -5.8578282e-07 -2.9832638 0 Loop time of 4.61514 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9831616661 -2.9832637564 -2.9832637564 Force two-norm initial, final = 0.0207714 7.34462e-08 Force max component initial, final = 0.0196216 1.46089e-08 Final line search alpha, max atom move = 0.5 7.30445e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4748 | 4.4748 | 4.4748 | 0.0 | 96.96 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.11 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 0.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.09928 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299317 -2.9845981 -2.9845981 -5.0090557 2.2247611 -2.5853041 -14.666624 -2.9845981 0 299400 -2.9847026 -2.9847026 0.27974634 0.2645101 0.2343124 0.34041653 -2.9847026 0 299500 -2.9847045 -2.9847045 -0.038888813 -0.059511524 -0.13825437 0.08109946 -2.9847045 0 299600 -2.9847047 -2.9847047 -0.040269438 -0.02554033 -0.019605254 -0.07566273 -2.9847047 0 299700 -2.9847047 -2.9847047 0.0030495929 -0.00074480462 -0.0016881923 0.011581776 -2.9847047 0 299800 -2.9847047 -2.9847047 -0.00044156106 0.00088621428 0.00072805285 -0.0029389503 -2.9847047 0 299900 -2.9847047 -2.9847047 -0.0001062883 -0.00082218595 -0.00075720262 0.0012605237 -2.9847047 0 300000 -2.9847047 -2.9847047 6.3244303e-05 0.00011681064 0.00013115123 -5.8228958e-05 -2.9847047 0 300100 -2.9847047 -2.9847047 -1.28451e-06 -1.8642154e-06 -1.4825211e-06 -5.0679355e-07 -2.9847047 0 300200 -2.9847047 -2.9847047 -5.1379175e-07 -3.4645628e-07 -3.5074091e-07 -8.4417808e-07 -2.9847047 0 300300 -2.9847047 -2.9847047 1.3132908e-08 6.2543572e-08 2.6717035e-08 -4.9861883e-08 -2.9847047 0 300339 -2.9847047 -2.9847047 1.2027772e-09 4.7432499e-09 4.345846e-09 -5.4807642e-09 -2.9847047 0 Loop time of 6.83702 on 1 procs for 1022 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 = -2.98459805847 -2.98470471788 -2.98470471788 Force two-norm initial, final = 0.0213568 1.3604e-11 Force max component initial, final = 0.0201281 7.52212e-12 Final line search alpha, max atom move = 1 7.52212e-12 Iterations, force evaluations = 1022 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6326 | 6.6326 | 6.6326 | 0.0 | 97.01 Neigh | 0.0049014 | 0.0049014 | 0.0049014 | 0.0 | 0.07 Comm | 0.051757 | 0.051757 | 0.051757 | 0.0 | 0.76 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.1465 | | | 2.14 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300339 -2.9859183 -2.9859183 -4.3831398 2.4322024 -2.6597566 -12.921865 -2.9859183 0 300400 -2.9859996 -2.9859996 -0.2829095 -0.49521976 -0.22431656 -0.12919217 -2.9859996 0 300500 -2.9860027 -2.9860027 0.20176475 0.14420007 0.43111283 0.029981354 -2.9860027 0 300600 -2.9860035 -2.9860035 0.016775598 -0.03022324 0.13865562 -0.058105584 -2.9860035 0 300700 -2.9860039 -2.9860039 -0.045029078 -0.054066191 -0.056227307 -0.024793736 -2.9860039 0 300800 -2.986004 -2.986004 -0.0058780308 -0.0060132439 -0.0054188202 -0.0062020283 -2.986004 0 300900 -2.986004 -2.986004 -1.0499725e-05 5.8144543e-06 4.5095451e-06 -4.1823174e-05 -2.986004 0 301000 -2.986004 -2.986004 5.7426376e-07 3.9461349e-06 3.0308522e-06 -5.2541959e-06 -2.986004 0 301048 -2.986004 -2.986004 -3.3543296e-08 -4.0724176e-08 -2.0497613e-08 -3.9408098e-08 -2.986004 0 Loop time of 4.71661 on 1 procs for 709 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98591826201 -2.98600402672 -2.98600402672 Force two-norm initial, final = 0.0190393 1.89828e-10 Force max component initial, final = 0.0177273 5.58425e-11 Final line search alpha, max atom move = 0.5 2.79212e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5729 | 4.5729 | 4.5729 | 0.0 | 96.95 Neigh | 0.0035481 | 0.0035481 | 0.0035481 | 0.0 | 0.08 Comm | 0.035647 | 0.035647 | 0.035647 | 0.0 | 0.76 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.02 Other | | 0.1037 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301048 -2.9868745 -2.9868745 -3.1555945 2.3872482 -2.5627414 -9.2912904 -2.9868745 0 301100 -2.9869148 -2.9869148 0.14174744 0.46180308 -0.28521651 0.24865575 -2.9869148 0 301200 -2.986918 -2.986918 0.072438389 0.15080139 -0.10947821 0.17599199 -2.986918 0 301300 -2.9869184 -2.9869184 0.042795756 0.03244264 0.09434816 0.0015964675 -2.9869184 0 301400 -2.9869184 -2.9869184 0.0072749271 0.00090596885 0.015398707 0.005520105 -2.9869184 0 301500 -2.9869184 -2.9869184 -0.0010658546 -0.00050866962 -0.0016509991 -0.0010378951 -2.9869184 0 301600 -2.9869184 -2.9869184 -0.0021552317 0.0014027667 -0.0057255417 -0.0021429201 -2.9869184 0 301700 -2.9869184 -2.9869184 -3.2835997e-05 -2.1922294e-05 -4.108768e-05 -3.5498016e-05 -2.9869184 0 301800 -2.9869184 -2.9869184 -1.083213e-05 -5.5369107e-05 1.6685839e-05 6.1868765e-06 -2.9869184 0 301900 -2.9869184 -2.9869184 2.2370953e-06 1.1192921e-05 8.5645683e-07 -5.3380924e-06 -2.9869184 0 302000 -2.9869184 -2.9869184 -2.3726025e-08 -4.5524863e-07 -7.1615638e-07 1.1002269e-06 -2.9869184 0 302100 -2.9869184 -2.9869184 -1.4440165e-08 -4.2016571e-08 6.705832e-08 -6.8362245e-08 -2.9869184 0 302105 -2.9869184 -2.9869184 3.3328374e-10 -2.6265003e-10 6.1926769e-10 6.4323355e-10 -2.9869184 0 Loop time of 6.877 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687446859 -2.98691844441 -2.98691844441 Force two-norm initial, final = 0.0140634 5.80959e-11 Force max component initial, final = 0.0127427 1.13582e-11 Final line search alpha, max atom move = 0.5 5.67909e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6716 | 6.6716 | 6.6716 | 0.0 | 97.01 Neigh | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.03 Comm | 0.051736 | 0.051736 | 0.051736 | 0.0 | 0.75 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.02 Other | | 0.1506 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302105 -2.9871928 -2.9871928 -0.88466109 2.3642008 -2.126343 -2.891841 -2.9871928 0 302200 -2.9871974 -2.9871974 0.069878969 -0.006463536 -0.010510517 0.22661096 -2.9871974 0 302300 -2.9871975 -2.9871975 0.040491022 0.025997881 0.037273939 0.058201247 -2.9871975 0 302400 -2.9871975 -2.9871975 0.010456106 0.014945195 0.012593039 0.0038300831 -2.9871975 0 302500 -2.9871975 -2.9871975 0.00069956476 0.00076075199 -0.002830046 0.0041679883 -2.9871975 0 302553 -2.9871975 -2.9871975 -0.00011466352 -0.0010252156 0.00064807757 3.3147479e-05 -2.9871975 0 Loop time of 2.92615 on 1 procs for 448 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98719282718 -2.98719749384 -2.98719749384 Force two-norm initial, final = 0.00600203 2.16102e-06 Force max component initial, final = 0.00396524 1.4055e-06 Final line search alpha, max atom move = 1 1.4055e-06 Iterations, force evaluations = 448 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8401 | 2.8401 | 2.8401 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.02 Other | | 0.06318 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302553 -2.986686 -2.986686 1.8304077 1.8963307 -1.5268726 5.121765 -2.986686 0 302600 -2.9866976 -2.9866976 0.20855206 0.30049325 0.32177924 0.0033836952 -2.9866976 0 302700 -2.9866983 -2.9866983 0.033361894 0.12159341 0.10007056 -0.12157829 -2.9866983 0 302800 -2.9866984 -2.9866984 -0.00045488087 0.013936279 0.0091053782 -0.0244063 -2.9866984 0 302900 -2.9866984 -2.9866984 -0.0037110541 0.00054770595 -0.0011455648 -0.010535303 -2.9866984 0 303000 -2.9866984 -2.9866984 0.0067112239 0.014870936 -0.0095448496 0.014807585 -2.9866984 0 303100 -2.9866984 -2.9866984 -0.0020021876 -0.0014641077 -0.0021992258 -0.0023432293 -2.9866984 0 303200 -2.9866984 -2.9866984 1.1256495e-05 5.880969e-06 3.293592e-05 -5.0474036e-06 -2.9866984 0 303284 -2.9866984 -2.9866984 -3.878795e-05 -6.1284339e-05 -1.235867e-05 -4.2720842e-05 -2.9866984 0 Loop time of 4.80611 on 1 procs for 731 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 = -2.98668595193 -2.98669839871 -2.98669839871 Force two-norm initial, final = 0.00802164 1.04907e-07 Force max component initial, final = 0.00702247 8.40333e-08 Final line search alpha, max atom move = 1 8.40333e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6651 | 4.6651 | 4.6651 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03613 | 0.03613 | 0.03613 | 0.0 | 0.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.1039 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303284 -2.9854027 -2.9854027 4.736969 1.3526631 -0.6711829 13.529427 -2.9854027 0 303300 -2.985473 -2.985473 0.34293161 0.47204706 0.22821845 0.32852933 -2.985473 0 303400 -2.9854818 -2.9854818 0.44171362 -0.097433532 0.39506066 1.0275137 -2.9854818 0 303500 -2.9854823 -2.9854823 -0.010093264 -0.018327233 -0.064531436 0.052578876 -2.9854823 0 303600 -2.9854824 -2.9854824 -0.016927987 -0.012295302 -0.030049874 -0.0084387852 -2.9854824 0 303700 -2.9854824 -2.9854824 -0.0023333981 -0.0010571003 -0.016474692 0.010531598 -2.9854824 0 303800 -2.9854824 -2.9854824 -0.00093272686 0.0044558418 -0.009414784 0.0021607617 -2.9854824 0 303900 -2.9854824 -2.9854824 2.3971602e-06 0.00010741577 -0.00013076705 3.0542766e-05 -2.9854824 0 303913 -2.9854824 -2.9854824 0.00014864475 0.00029681348 3.5473089e-05 0.00011364769 -2.9854824 0 Loop time of 4.05043 on 1 procs for 629 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 = -2.98540268985 -2.98548238117 -2.98548238117 Force two-norm initial, final = 0.0193547 4.39525e-07 Force max component initial, final = 0.0185523 4.07143e-07 Final line search alpha, max atom move = 1 4.07143e-07 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9247 | 3.9247 | 3.9247 | 0.0 | 96.90 Neigh | 0.0052929 | 0.0052929 | 0.0052929 | 0.0 | 0.13 Comm | 0.031854 | 0.031854 | 0.031854 | 0.0 | 0.79 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.02 Other | | 0.08775 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303913 -2.9836149 -2.9836149 6.7203746 0.5334973 -0.0072121076 19.634839 -2.9836149 0 304000 -2.9837698 -2.9837698 0.033684654 0.43543661 -0.47685555 0.14247291 -2.9837698 0 304100 -2.983776 -2.983776 0.060976439 0.17942301 0.31630645 -0.31280014 -2.983776 0 304200 -2.9837771 -2.9837771 0.16889213 0.055750443 0.17374384 0.2771821 -2.9837771 0 304300 -2.9837774 -2.9837774 -0.027202088 -0.03663205 -0.00026455275 -0.044709661 -2.9837774 0 304400 -2.9837774 -2.9837774 -0.0013461917 -0.00054507498 -0.0017842562 -0.0017092438 -2.9837774 0 304455 -2.9837774 -2.9837774 3.0029992e-05 7.8294635e-05 5.3638284e-06 6.4315112e-06 -2.9837774 0 Loop time of 3.65407 on 1 procs for 542 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98361489754 -2.98377744297 -2.98377744297 Force two-norm initial, final = 0.027953 1.2055e-07 Force max component initial, final = 0.0269321 1.07448e-07 Final line search alpha, max atom move = 0.5 5.37238e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.54 | 3.54 | 3.54 | 0.0 | 96.88 Neigh | 0.0066772 | 0.0066772 | 0.0066772 | 0.0 | 0.18 Comm | 0.027898 | 0.027898 | 0.027898 | 0.0 | 0.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.02 Other | | 0.07884 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304455 -2.9816325 -2.9816325 7.8143472 -0.21233869 0.52290275 23.132477 -2.9816325 0 304500 -2.9818378 -2.9818378 -0.23483181 -0.33658146 -0.36609656 -0.0018173984 -2.9818378 0 304600 -2.9818433 -2.9818433 -0.30943118 -0.27940872 -0.25686435 -0.39202048 -2.9818433 0 304700 -2.9818455 -2.9818455 -0.20033051 -0.12114947 -0.15449149 -0.32535059 -2.9818455 0 304800 -2.981847 -2.981847 -0.10261094 -0.055139833 -0.33969754 0.087004543 -2.981847 0 304900 -2.9818485 -2.9818485 0.15739298 0.0013649333 0.2559866 0.2148274 -2.9818485 0 305000 -2.9818487 -2.9818487 -0.015602255 -0.05068966 -0.022171833 0.026054729 -2.9818487 0 305100 -2.9818487 -2.9818487 -0.0130485 -0.0033822669 -0.017132787 -0.018630445 -2.9818487 0 305200 -2.9818487 -2.9818487 -0.00088566807 -0.00079415367 -0.0033331901 0.0014703396 -2.9818487 0 305300 -2.9818487 -2.9818487 -0.00036680848 -0.00020879351 -0.0012309962 0.00033936425 -2.9818487 0 305400 -2.9818487 -2.9818487 -3.257054e-05 -6.3931647e-05 -4.6944027e-05 1.3164054e-05 -2.9818487 0 305500 -2.9818487 -2.9818487 -5.9084709e-06 -1.0524836e-05 -4.4447469e-06 -2.7558302e-06 -2.9818487 0 305512 -2.9818487 -2.9818487 -1.3802872e-10 2.3989258e-08 1.122027e-10 -2.4515547e-08 -2.9818487 0 Loop time of 7.09703 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.981632478 -2.98184873588 -2.98184873588 Force two-norm initial, final = 0.0329101 1.83732e-09 Force max component initial, final = 0.0317424 4.04581e-10 Final line search alpha, max atom move = 0.5 2.0229e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8804 | 6.8804 | 6.8804 | 0.0 | 96.95 Neigh | 0.0063398 | 0.0063398 | 0.0063398 | 0.0 | 0.09 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 0.77 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.02 Other | | 0.1546 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305512 -2.9796843 -2.9796843 7.8597008 -0.96948392 0.76174078 23.786846 -2.9796843 0 305600 -2.9799055 -2.9799055 -0.38547503 -0.26869091 -0.4343716 -0.45336257 -2.9799055 0 305700 -2.979909 -2.979909 0.04996278 -0.02334946 0.01840835 0.15482945 -2.979909 0 305800 -2.9799091 -2.9799091 0.011503486 0.011506365 0.023346912 -0.00034282039 -2.9799091 0 305900 -2.9799091 -2.9799091 -0.0052618442 -0.012215045 -0.0027645596 -0.00080592822 -2.9799091 0 306000 -2.9799091 -2.9799091 0.0039459888 0.00066583805 0.0022140194 0.0089581088 -2.9799091 0 306100 -2.9799091 -2.9799091 -0.00013690842 -0.00012780148 -5.3553312e-05 -0.00022937047 -2.9799091 0 306163 -2.9799091 -2.9799091 -2.3693588e-05 -4.0281685e-05 4.6641241e-06 -3.5463202e-05 -2.9799091 0 Loop time of 4.28341 on 1 procs for 651 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97968429101 -2.979909067 -2.979909067 Force two-norm initial, final = 0.0338715 8.42706e-08 Force max component initial, final = 0.0326561 5.53357e-08 Final line search alpha, max atom move = 0.5 2.76678e-08 Iterations, force evaluations = 651 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.153 | 4.153 | 4.153 | 0.0 | 96.96 Neigh | 0.0060859 | 0.0060859 | 0.0060859 | 0.0 | 0.14 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 0.75 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.02 Other | | 0.09161 | | | 2.14 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306163 -2.9778905 -2.9778905 7.5955706 -1.1225418 0.8692784 23.039975 -2.9778905 0 306200 -2.9780868 -2.9780868 -0.54445406 -1.1123495 -0.28198491 -0.23902775 -2.9780868 0 306300 -2.9780953 -2.9780953 -0.076024224 0.2253717 -0.53132958 0.077885211 -2.9780953 0 306400 -2.9780961 -2.9780961 0.039947317 -0.046070734 0.091103157 0.074809527 -2.9780961 0 306500 -2.9780963 -2.9780963 0.063111824 0.072939039 0.036453354 0.079943079 -2.9780963 0 306600 -2.9780963 -2.9780963 -0.0016913535 0.00042550136 0.00053464826 -0.0060342102 -2.9780963 0 306700 -2.9780963 -2.9780963 -0.0052543223 -0.0088409616 -0.0064049236 -0.00051708164 -2.9780963 0 306800 -2.9780963 -2.9780963 0.00035660249 -0.00017805396 3.8083577e-05 0.0012097779 -2.9780963 0 306867 -2.9780963 -2.9780963 1.5730156e-05 4.3179028e-05 3.7146334e-05 -3.3134894e-05 -2.9780963 0 Loop time of 4.61012 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97789046967 -2.97809630989 -2.97809630989 Force two-norm initial, final = 0.0327866 2.03704e-07 Force max component initial, final = 0.0316466 5.93443e-08 Final line search alpha, max atom move = 0.5 2.96721e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4665 | 4.4665 | 4.4665 | 0.0 | 96.88 Neigh | 0.006248 | 0.006248 | 0.006248 | 0.0 | 0.14 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 0.80 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.02 Other | | 0.09956 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306867 -2.9763161 -2.9763161 6.74142 -1.2865805 0.82392196 20.686919 -2.9763161 0 306900 -2.9764728 -2.9764728 0.20649892 0.28612698 0.75869945 -0.42532967 -2.9764728 0 307000 -2.9764817 -2.9764817 0.0082943545 -0.043196822 -0.18408209 0.25216198 -2.9764817 0 307100 -2.9764823 -2.9764823 -0.081822613 -0.092620332 -0.028941353 -0.12390615 -2.9764823 0 307200 -2.9764825 -2.9764825 0.073938747 0.11443268 0.081938207 0.02544535 -2.9764825 0 307300 -2.9764826 -2.9764826 -0.00096941488 0.00893769 -0.0054144889 -0.0064314457 -2.9764826 0 307400 -2.9764826 -2.9764826 0.00030896242 8.3793252e-06 0.0011943593 -0.00027585135 -2.9764826 0 307500 -2.9764826 -2.9764826 1.337121e-06 1.4250516e-06 7.2335361e-07 1.8629579e-06 -2.9764826 0 307573 -2.9764826 -2.9764826 5.5630113e-11 7.829506e-10 -1.9063e-09 1.2902397e-09 -2.9764826 0 Loop time of 4.75116 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97631607926 -2.97648255323 -2.97648255323 Force two-norm initial, final = 0.0294634 2.50497e-10 Force max component initial, final = 0.0284289 4.73348e-11 Final line search alpha, max atom move = 0.5 2.36674e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6039 | 4.6039 | 4.6039 | 0.0 | 96.90 Neigh | 0.0069032 | 0.0069032 | 0.0069032 | 0.0 | 0.15 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 0.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1033 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307573 -2.9749729 -2.9749729 5.7016826 -1.4864508 0.71593868 17.87556 -2.9749729 0 307600 -2.9750901 -2.9750901 0.44971125 0.57957163 0.33371825 0.43584386 -2.9750901 0 307700 -2.9750971 -2.9750971 -0.039314594 -0.013903304 -0.075873982 -0.028166496 -2.9750971 0 307800 -2.9750978 -2.9750978 -0.17417302 -0.28212808 -0.13517092 -0.10522004 -2.9750978 0 307900 -2.9750981 -2.9750981 -0.053951306 -0.020821701 -0.081435126 -0.05959709 -2.9750981 0 308000 -2.9750983 -2.9750983 0.00060211306 0.00068098444 0.0031051079 -0.0019797532 -2.9750983 0 308100 -2.9750983 -2.9750983 0.00019529386 2.8944511e-05 0.00046002214 9.6914919e-05 -2.9750983 0 308146 -2.9750983 -2.9750983 9.3276371e-06 2.4374476e-05 1.2457911e-05 -8.8494756e-06 -2.9750983 0 Loop time of 3.79864 on 1 procs for 573 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 = -2.97497286677 -2.9750983144 -2.9750983144 Force two-norm initial, final = 0.0254926 4.00049e-08 Force max component initial, final = 0.0245768 3.35277e-08 Final line search alpha, max atom move = 1 3.35277e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6795 | 3.6795 | 3.6795 | 0.0 | 96.86 Neigh | 0.0061569 | 0.0061569 | 0.0061569 | 0.0 | 0.16 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 0.76 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.02 Other | | 0.0832 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308146 -2.9738659 -2.9738659 4.7173132 -1.3145326 0.56494251 14.90153 -2.9738659 0 308200 -2.9739508 -2.9739508 -0.20414023 -1.2019487 1.035533 -0.44600501 -2.9739508 0 308300 -2.9739535 -2.9739535 -0.034944091 0.017741132 -0.062568853 -0.060004551 -2.9739535 0 308400 -2.9739535 -2.9739535 0.0023813723 0.0025169398 0.0011768881 0.0034502892 -2.9739535 0 308500 -2.9739535 -2.9739535 -3.5181012e-08 -3.6562305e-07 4.4831583e-07 -1.8823582e-07 -2.9739535 0 308502 -2.9739535 -2.9739535 -9.1868346e-07 -1.1630116e-06 -9.7923565e-07 -6.1380316e-07 -2.9739535 0 Loop time of 2.36027 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97386589095 -2.97395348111 -2.97395348111 Force two-norm initial, final = 0.0212521 9.29594e-08 Force max component initial, final = 0.0204962 1.87395e-08 Final line search alpha, max atom move = 0.5 9.36975e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.286 | 2.286 | 2.286 | 0.0 | 96.85 Neigh | 0.0048981 | 0.0048981 | 0.0048981 | 0.0 | 0.21 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Other | | 0.05086 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308502 -2.9729904 -2.9729904 3.7165968 -1.1192446 0.48402695 11.785008 -2.9729904 0 308600 -2.9730461 -2.9730461 0.074388794 0.19816503 -0.073375607 0.098376959 -2.9730461 0 308700 -2.9730462 -2.9730462 -0.034903194 -0.048255745 -0.006436166 -0.050017671 -2.9730462 0 308800 -2.9730462 -2.9730462 0.00023623489 0.0012266266 -0.00075793759 0.00024001565 -2.9730462 0 308900 -2.9730462 -2.9730462 -7.9894711e-05 -9.2065721e-05 -9.114262e-05 -5.6475791e-05 -2.9730462 0 309000 -2.9730462 -2.9730462 0.00011172501 -2.9657443e-05 0.00024425037 0.00012058211 -2.9730462 0 309100 -2.9730462 -2.9730462 -2.9239777e-07 -1.0975005e-06 1.3394834e-06 -1.1191762e-06 -2.9730462 0 309200 -2.9730462 -2.9730462 -4.6491285e-07 5.6350698e-07 1.5929101e-06 -3.5511556e-06 -2.9730462 0 309214 -2.9730462 -2.9730462 -4.9373032e-08 8.7764556e-08 4.7173763e-08 -2.8305741e-07 -2.9730462 0 Loop time of 4.75624 on 1 procs for 712 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97299038654 -2.97304617406 -2.97304617406 Force two-norm initial, final = 0.0168209 6.05352e-10 Force max component initial, final = 0.0162152 3.89464e-10 Final line search alpha, max atom move = 0.5 1.94732e-10 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6118 | 4.6118 | 4.6118 | 0.0 | 96.96 Neigh | 0.0042968 | 0.0042968 | 0.0042968 | 0.0 | 0.09 Comm | 0.036605 | 0.036605 | 0.036605 | 0.0 | 0.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.02 Other | | 0.1027 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309214 -2.9723389 -2.9723389 2.7788437 -0.85192277 0.36286954 8.8255842 -2.9723389 0 309300 -2.9723699 -2.9723699 -0.19578558 -0.50837794 -0.54506662 0.46608781 -2.9723699 0 309400 -2.9723704 -2.9723704 -0.033247105 -0.019644899 -0.027487143 -0.052609274 -2.9723704 0 309500 -2.9723704 -2.9723704 0.0051299635 0.0043977957 0.0020344289 0.008957666 -2.9723704 0 309600 -2.9723704 -2.9723704 -0.00059797461 0.0004122683 -0.00017717404 -0.0020290181 -2.9723704 0 309700 -2.9723704 -2.9723704 -0.00027689391 -0.00024118677 -0.00036188223 -0.00022761274 -2.9723704 0 309800 -2.9723704 -2.9723704 -3.7230614e-07 -6.0615367e-07 -1.6024922e-07 -3.5051553e-07 -2.9723704 0 309872 -2.9723704 -2.9723704 9.5060952e-09 1.2981009e-07 -6.6572003e-08 -3.4719798e-08 -2.9723704 0 Loop time of 4.34403 on 1 procs for 658 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97233894386 -2.97237037711 -2.97237037711 Force two-norm initial, final = 0.0125924 2.18161e-10 Force max component initial, final = 0.0121467 1.787e-10 Final line search alpha, max atom move = 1 1.787e-10 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2092 | 4.2092 | 4.2092 | 0.0 | 96.90 Neigh | 0.0042267 | 0.0042267 | 0.0042267 | 0.0 | 0.10 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 0.79 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.01 Other | | 0.0954 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309872 -2.9719058 -2.9719058 1.8920133 -0.52758633 0.26804043 5.9355859 -2.9719058 0 309900 -2.9719193 -2.9719193 -0.025399154 -0.046674622 -0.013671124 -0.015851716 -2.9719193 0 310000 -2.97192 -2.97192 -0.010392735 -0.0177116 -0.013997103 0.00053049827 -2.97192 0 310100 -2.97192 -2.97192 0.00047920151 0.0011049006 -0.00041802276 0.00075072672 -2.97192 0 310200 -2.97192 -2.97192 2.1574637e-05 3.2884284e-05 1.9283437e-05 1.2556191e-05 -2.97192 0 310225 -2.97192 -2.97192 -2.6471233e-07 -2.2318312e-08 -1.8815496e-07 -5.8366372e-07 -2.97192 0 Loop time of 2.32111 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97190582731 -2.97192001689 -2.97192001689 Force two-norm initial, final = 0.00845803 2.03384e-09 Force max component initial, final = 0.00817093 8.03475e-10 Final line search alpha, max atom move = 0.5 4.01737e-10 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2502 | 2.2502 | 2.2502 | 0.0 | 96.94 Neigh | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.08 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 0.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Other | | 0.05065 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310225 -2.9716883 -2.9716883 0.9081949 -0.3357754 0.10161137 2.9587487 -2.9716883 0 310300 -2.9716919 -2.9716919 -0.02194734 -0.047579966 -0.065647264 0.04738521 -2.9716919 0 310400 -2.9716919 -2.9716919 0.00062127212 -0.010381782 -0.0020992654 0.014344863 -2.9716919 0 310500 -2.9716919 -2.9716919 -1.371627e-05 -8.4242102e-05 -3.2176496e-05 7.526979e-05 -2.9716919 0 310542 -2.9716919 -2.9716919 -7.1120089e-05 -8.2862348e-05 -5.5077038e-05 -7.5420881e-05 -2.9716919 0 Loop time of 2.07659 on 1 procs for 317 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 = -2.97168829335 -2.97169194496 -2.97169194496 Force two-norm initial, final = 0.00422718 1.74089e-07 Force max component initial, final = 0.00407362 1.14095e-07 Final line search alpha, max atom move = 1 1.14095e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0162 | 2.0162 | 2.0162 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 0.74 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.02 Other | | 0.04456 | | | 2.15 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: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310542 -2.9716805 -2.9716805 0.12172666 0.10741196 0.047432526 0.21033549 -2.9716805 0 310600 -2.9716805 -2.9716805 0.0083590328 -0.00037987791 0.013524944 0.011932033 -2.9716805 0 310700 -2.9716805 -2.9716805 -2.8194663e-05 0.00033159549 -0.0019787216 0.0015625421 -2.9716805 0 310800 -2.9716805 -2.9716805 -0.00013326673 0.00027122499 -0.0005948058 -7.6219373e-05 -2.9716805 0 310895 -2.9716805 -2.9716805 -7.8657082e-06 -4.5123891e-05 2.6537452e-05 -5.0106858e-06 -2.9716805 0 Loop time of 2.37224 on 1 procs for 353 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97168046306 -2.97168047854 -2.97168047854 Force two-norm initial, final = 0.000337152 9.67215e-08 Force max component initial, final = 0.000289612 6.21317e-08 Final line search alpha, max atom move = 0.5 3.10659e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3023 | 2.3023 | 2.3023 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.75 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.02 Other | | 0.05166 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310895 -2.9718841 -2.9718841 -0.87981135 0.14299682 -0.12480154 -2.6576293 -2.9718841 0 310900 -2.9718861 -2.9718861 -0.11784621 -0.11664621 0.34275948 -0.5796519 -2.9718861 0 311000 -2.971887 -2.971887 0.11020141 0.096720225 0.16285811 0.071025885 -2.971887 0 311100 -2.971887 -2.971887 -0.0071214791 -0.0092822258 -0.01010591 -0.0019763015 -2.971887 0 311200 -2.971887 -2.971887 0.0042114668 0.010045349 0.0022461234 0.0003429279 -2.971887 0 311300 -2.971887 -2.971887 -0.00031166469 0.0019258089 -0.0016264062 -0.0012343968 -2.971887 0 311400 -2.971887 -2.971887 -0.00038761873 0.00020962244 -0.00064206787 -0.00073041076 -2.971887 0 311500 -2.971887 -2.971887 -1.4457262e-05 -9.1468333e-06 -1.2401538e-05 -2.1823415e-05 -2.971887 0 311600 -2.971887 -2.971887 8.804789e-10 -1.6508572e-08 2.4592554e-08 -5.4425457e-09 -2.971887 0 311700 -2.971887 -2.971887 1.6118561e-08 2.025703e-08 4.6129875e-09 2.3485664e-08 -2.971887 0 311800 -2.971887 -2.971887 1.3329514e-10 -4.5460371e-10 2.3614306e-09 -1.5069415e-09 -2.971887 0 311900 -2.971887 -2.971887 -3.921179e-11 -8.8624427e-11 1.0013579e-10 -1.2914674e-10 -2.971887 0 311938 -2.971887 -2.971887 7.4027123e-11 5.007003e-11 1.1945346e-10 5.2557879e-11 -2.971887 0 Loop time of 6.89006 on 1 procs for 1043 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 = -2.97188411768 -2.97188704331 -2.97188704331 Force two-norm initial, final = 0.00377449 1.96993e-13 Force max component initial, final = 0.00365934 1.64467e-13 Final line search alpha, max atom move = 1 1.64467e-13 Iterations, force evaluations = 1043 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6843 | 6.6843 | 6.6843 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05192 | 0.05192 | 0.05192 | 0.0 | 0.75 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.02 Other | | 0.1525 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311938 -2.9723016 -2.9723016 -1.6096966 0.58906823 -0.19139471 -5.2267633 -2.9723016 0 312000 -2.9723132 -2.9723132 0.11682427 0.098203478 0.085572898 0.16669643 -2.9723132 0 312100 -2.9723136 -2.9723136 0.013384454 0.0037918121 0.013007558 0.023353993 -2.9723136 0 312200 -2.9723137 -2.9723137 0.0038573628 0.001911474 -7.2346907e-05 0.0097329612 -2.9723137 0 312300 -2.9723137 -2.9723137 -0.0043753227 0.00041781295 -0.0093503287 -0.0041934525 -2.9723137 0 312400 -2.9723137 -2.9723137 -0.00060838312 0.0041539748 -0.0029680724 -0.0030110517 -2.9723137 0 312500 -2.9723137 -2.9723137 0.0033977637 0.003425925 0.0038407914 0.0029265745 -2.9723137 0 312600 -2.9723137 -2.9723137 0.00058589428 0.0013554835 0.00011679979 0.00028539954 -2.9723137 0 312642 -2.9723137 -2.9723137 -2.343069e-05 -8.848833e-05 4.5954855e-05 -2.7758596e-05 -2.9723137 0 Loop time of 4.76611 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97230164562 -2.97231365339 -2.97231365339 Force two-norm initial, final = 0.00746658 2.72983e-07 Force max component initial, final = 0.00719632 1.21814e-07 Final line search alpha, max atom move = 0.5 6.09072e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.624 | 4.624 | 4.624 | 0.0 | 97.02 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.04 Comm | 0.035819 | 0.035819 | 0.035819 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.1036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312642 -2.9729359 -2.9729359 -2.4691309 0.73968792 -0.31794358 -7.829137 -2.9729359 0 312700 -2.9729626 -2.9729626 0.46476721 0.19151519 0.19586702 1.0069194 -2.9729626 0 312800 -2.9729633 -2.9729633 -0.052556876 -0.13917852 -0.0140048 -0.0044873041 -2.9729633 0 312900 -2.9729634 -2.9729634 0.00050751166 0.0032033775 0.012884961 -0.014565803 -2.9729634 0 313000 -2.9729634 -2.9729634 -1.7936063e-06 -8.3984006e-05 4.0575116e-05 3.8028071e-05 -2.9729634 0 313100 -2.9729634 -2.9729634 -9.7318447e-05 -0.00011806291 -0.0001949685 2.107606e-05 -2.9729634 0 313200 -2.9729634 -2.9729634 3.296108e-07 5.2059292e-05 -2.0228338e-05 -3.0842121e-05 -2.9729634 0 313300 -2.9729634 -2.9729634 1.4477128e-06 1.4989585e-06 4.0196127e-07 2.4422186e-06 -2.9729634 0 313400 -2.9729634 -2.9729634 7.0054969e-08 8.9603796e-08 4.8820246e-08 7.1740865e-08 -2.9729634 0 313500 -2.9729634 -2.9729634 -8.5824272e-08 -1.4212026e-07 -3.107743e-08 -8.4275127e-08 -2.9729634 0 313575 -2.9729634 -2.9729634 3.9095642e-09 9.8508895e-09 1.3880031e-09 4.8979997e-10 -2.9729634 0 Loop time of 6.15112 on 1 procs for 933 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 = -2.97293586426 -2.97296336776 -2.97296336776 Force two-norm initial, final = 0.0111671 1.42217e-11 Force max component initial, final = 0.0107779 1.3558e-11 Final line search alpha, max atom move = 1 1.3558e-11 Iterations, force evaluations = 933 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9666 | 5.9666 | 5.9666 | 0.0 | 97.00 Neigh | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.04 Comm | 0.04752 | 0.04752 | 0.04752 | 0.0 | 0.77 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.02 Other | | 0.1336 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313575 -2.9737938 -2.9737938 -3.2994568 0.88398005 -0.42467004 -10.357681 -2.9737938 0 313600 -2.9738391 -2.9738391 0.7136944 0.58514209 0.54700756 1.0089335 -2.9738391 0 313700 -2.9738429 -2.9738429 -0.025538119 -0.03373283 0.0026650952 -0.045546622 -2.9738429 0 313800 -2.9738429 -2.9738429 -0.0026804663 -0.0049650001 0.00081077738 -0.0038871762 -2.9738429 0 313900 -2.9738429 -2.9738429 -0.00060051742 0.00040497497 -0.00025499275 -0.0019515345 -2.9738429 0 314000 -2.9738429 -2.9738429 -0.00036985226 -0.00076370156 -0.00048026222 0.000134407 -2.9738429 0 314004 -2.9738429 -2.9738429 -6.1311819e-05 -1.7183947e-05 -0.00018096486 1.4213351e-05 -2.9738429 0 Loop time of 2.8531 on 1 procs for 429 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9737937573 -2.97384291901 -2.97384291901 Force two-norm initial, final = 0.0147642 2.89278e-07 Force max component initial, final = 0.0142558 2.49009e-07 Final line search alpha, max atom move = 0.5 1.24504e-07 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7674 | 2.7674 | 2.7674 | 0.0 | 97.00 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.06 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.02 Other | | 0.06171 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314004 -2.9748821 -2.9748821 -4.0781331 1.0640449 -0.51393436 -12.78451 -2.9748821 0 314100 -2.9749587 -2.9749587 0.003910878 0.024618188 0.0040260272 -0.016911582 -2.9749587 0 314200 -2.9749587 -2.9749587 0.0013940985 0.0066741428 -0.0080082489 0.0055164016 -2.9749587 0 314300 -2.9749587 -2.9749587 4.5314024e-05 -5.3861696e-05 -0.0001645027 0.00035430647 -2.9749587 0 314359 -2.9749587 -2.9749587 1.116259e-08 -2.0150458e-07 3.0322867e-07 -6.8236322e-08 -2.9749587 0 Loop time of 2.25325 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97488214765 -2.97495870117 -2.97495870117 Force two-norm initial, final = 0.0182224 1.06322e-08 Force max component initial, final = 0.0175911 1.98993e-09 Final line search alpha, max atom move = 0.5 9.94963e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1842 | 2.1842 | 2.1842 | 0.0 | 96.94 Neigh | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.11 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Other | | 0.04884 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 314359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314359 -2.9762043 -2.9762043 -4.8078607 1.1822574 -0.61728306 -14.988557 -2.9762043 0 314400 -2.9763084 -2.9763084 0.29065008 0.67996746 0.16732685 0.024655936 -2.9763084 0 314500 -2.9763126 -2.9763126 -0.012325562 0.021333895 0.020446422 -0.078757003 -2.9763126 0 314600 -2.9763127 -2.9763127 -0.039560789 -0.065577371 -0.051702034 -0.0014029631 -2.9763127 0 314700 -2.9763127 -2.9763127 0.0095085147 0.0049495724 0.0045940538 0.018981918 -2.9763127 0 314800 -2.9763127 -2.9763127 -0.0006494167 -0.00073138492 -0.00078467055 -0.00043219463 -2.9763127 0 314900 -2.9763127 -2.9763127 9.5251443e-07 1.6051892e-06 1.9508594e-06 -6.9850532e-07 -2.9763127 0 315000 -2.9763127 -2.9763127 -1.2891775e-08 -1.9426049e-08 -2.3002574e-08 3.7532971e-09 -2.9763127 0 315062 -2.9763127 -2.9763127 6.6428783e-10 6.4137199e-10 6.6148805e-10 6.9000344e-10 -2.9763127 0 Loop time of 4.4961 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97620433129 -2.97631268041 -2.97631268041 Force two-norm initial, final = 0.0213678 2.75882e-12 Force max component initial, final = 0.0206168 9.49112e-13 Final line search alpha, max atom move = 0.5 4.74556e-13 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3616 | 4.3616 | 4.3616 | 0.0 | 97.01 Neigh | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.04 Comm | 0.034479 | 0.034479 | 0.034479 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.09746 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315062 -2.9777553 -2.9777553 -5.621107 1.0376243 -0.73262617 -17.168319 -2.9777553 0 315100 -2.9778882 -2.9778882 0.59788126 -1.4243872 2.5632689 0.65476208 -2.9778882 0 315200 -2.9778987 -2.9778987 0.0062101288 5.4129562e-05 -0.1188257 0.13740196 -2.9778987 0 315300 -2.9778992 -2.9778992 0.031220269 0.069474046 -0.043698159 0.067884921 -2.9778992 0 315400 -2.9778993 -2.9778993 0.0026585326 0.014133961 -0.040814961 0.034656597 -2.9778993 0 315500 -2.9778993 -2.9778993 -0.0013348819 -0.00055004632 0.0068382055 -0.010292805 -2.9778993 0 315600 -2.9778993 -2.9778993 -0.0019698215 -0.0039801575 -0.0057066486 0.0037773416 -2.9778993 0 315700 -2.9778993 -2.9778993 0.00080398519 0.0013406557 0.00067057347 0.00040072638 -2.9778993 0 315779 -2.9778993 -2.9778993 4.3171508e-06 1.7640134e-07 -3.5678009e-06 1.6342852e-05 -2.9778993 0 Loop time of 4.82434 on 1 procs for 717 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97775529688 -2.9778993102 -2.9778993102 Force two-norm initial, final = 0.0244404 2.14129e-07 Force max component initial, final = 0.0236056 4.27464e-08 Final line search alpha, max atom move = 0.5 2.13732e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.683 | 4.683 | 4.683 | 0.0 | 97.07 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.04 Comm | 0.035284 | 0.035284 | 0.035284 | 0.0 | 0.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.02 Other | | 0.1034 | | | 2.14 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: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315779 -2.979514 -2.979514 -6.0798796 0.99134165 -0.62229809 -18.608682 -2.979514 0 315800 -2.9796566 -2.9796566 1.1444387 1.7300729 1.3521767 0.35106663 -2.9796566 0 315900 -2.979688 -2.979688 0.60787812 0.17574185 0.59995282 1.0479397 -2.979688 0 316000 -2.979689 -2.979689 0.033433996 -0.049315599 0.037121375 0.11249621 -2.979689 0 316100 -2.9796892 -2.9796892 -0.00063538017 -0.037836386 0.028705688 0.0072245567 -2.9796892 0 316200 -2.9796893 -2.9796893 -0.006563398 -0.012087834 -0.0015045126 -0.0060978476 -2.9796893 0 316300 -2.9796893 -2.9796893 0.0048099347 0.0019340425 0.0076335652 0.0048621964 -2.9796893 0 316362 -2.9796893 -2.9796893 0.00015713632 -0.00016283121 0.00041829284 0.00021594734 -2.9796893 0 Loop time of 3.86069 on 1 procs for 583 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 = -2.97951397304 -2.97968927938 -2.97968927938 Force two-norm initial, final = 0.0264922 7.66255e-07 Force max component initial, final = 0.0255743 5.74614e-07 Final line search alpha, max atom move = 1 5.74614e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7408 | 3.7408 | 3.7408 | 0.0 | 96.89 Neigh | 0.0060585 | 0.0060585 | 0.0060585 | 0.0 | 0.16 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 0.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.02 Other | | 0.08354 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316362 -2.9814219 -2.9814219 -6.443797 0.71406762 -0.5675575 -19.477901 -2.9814219 0 316400 -2.9815944 -2.9815944 -0.49429046 -0.45188771 -0.61951248 -0.4114712 -2.9815944 0 316500 -2.9816136 -2.9816136 0.30724239 0.47455673 0.62746743 -0.180297 -2.9816136 0 316600 -2.9816158 -2.9816158 0.074118869 -0.1519671 0.052159973 0.32216374 -2.9816158 0 316700 -2.9816164 -2.9816164 0.060062281 0.052225159 0.17600312 -0.048041439 -2.9816164 0 316800 -2.9816166 -2.9816166 0.012760088 0.010541937 -0.0043847737 0.032123101 -2.9816166 0 316900 -2.9816166 -2.9816166 -0.0024837859 0.0067264507 -0.0019192488 -0.01225856 -2.9816166 0 317000 -2.9816166 -2.9816166 -0.0017567788 -0.0098055856 0.00056193326 0.003973316 -2.9816166 0 317100 -2.9816166 -2.9816166 -0.00023202098 -1.3343393e-05 -0.00057734311 -0.00010537644 -2.9816166 0 317200 -2.9816166 -2.9816166 -5.9282894e-05 -0.00011475117 1.5081506e-05 -7.8179015e-05 -2.9816166 0 317260 -2.9816166 -2.9816166 1.6520189e-05 3.669652e-05 -4.823811e-05 6.1102155e-05 -2.9816166 0 Loop time of 5.99289 on 1 procs for 898 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 = -2.98142187724 -2.98161661932 -2.98161661932 Force two-norm initial, final = 0.0277163 1.19698e-07 Force max component initial, final = 0.0267554 8.39365e-08 Final line search alpha, max atom move = 1 8.39365e-08 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8099 | 5.8099 | 5.8099 | 0.0 | 96.95 Neigh | 0.0057385 | 0.0057385 | 0.0057385 | 0.0 | 0.10 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 0.76 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.02 Other | | 0.1306 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317260 -2.9833606 -2.9833606 -6.3730596 0.33874039 -0.31746704 -19.140452 -2.9833606 0 317300 -2.9835445 -2.9835445 -0.99035239 -0.8986928 -0.66403463 -1.4083297 -2.9835445 0 317400 -2.9835508 -2.9835508 -0.10553052 -0.24494988 0.14574928 -0.21739095 -2.9835508 0 317500 -2.9835512 -2.9835512 0.011361473 -0.021548745 0.06867447 -0.013041306 -2.9835512 0 317600 -2.9835512 -2.9835512 0.060694399 0.025391137 0.08971987 0.066972192 -2.9835512 0 317700 -2.9835512 -2.9835512 0.00021112869 0.0028154925 0.0027811676 -0.004963274 -2.9835512 0 317800 -2.9835512 -2.9835512 -0.00017774682 1.9876239e-05 0.00021396495 -0.00076708166 -2.9835512 0 317820 -2.9835512 -2.9835512 -9.6860679e-06 9.6884339e-07 -2.1303752e-05 -8.7232949e-06 -2.9835512 0 Loop time of 3.6666 on 1 procs for 560 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98336059675 -2.98355123271 -2.98355123271 Force two-norm initial, final = 0.0272249 4.21009e-08 Force max component initial, final = 0.0262787 2.92363e-08 Final line search alpha, max atom move = 0.5 1.46181e-08 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5526 | 3.5526 | 3.5526 | 0.0 | 96.89 Neigh | 0.0059569 | 0.0059569 | 0.0059569 | 0.0 | 0.16 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 0.76 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.02 Other | | 0.07941 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317820 -2.9851392 -2.9851392 -5.8607303 -0.38822982 -0.086110217 -17.107851 -2.9851392 0 317900 -2.9852868 -2.9852868 -0.55995796 -0.65827653 -0.98782678 -0.033770563 -2.9852868 0 318000 -2.9852907 -2.9852907 -0.040118826 0.13687028 -0.044102208 -0.21312455 -2.9852907 0 318100 -2.985291 -2.985291 0.090451682 0.07424407 0.14840899 0.048701984 -2.985291 0 318200 -2.9852911 -2.9852911 -0.041463694 -0.040088511 -0.046341049 -0.03796152 -2.9852911 0 318300 -2.9852911 -2.9852911 0.0019988048 0.0074406496 0.007062858 -0.0085070934 -2.9852911 0 318400 -2.9852911 -2.9852911 0.0027276949 0.0020492066 0.0012876857 0.0048461923 -2.9852911 0 318500 -2.9852911 -2.9852911 -0.00078552355 -0.00099371228 -0.0010604522 -0.00030240619 -2.9852911 0 318594 -2.9852911 -2.9852911 4.2876538e-05 7.6221791e-05 2.0441537e-06 5.0363669e-05 -2.9852911 0 Loop time of 5.10212 on 1 procs for 774 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 = -2.98513921784 -2.98529109421 -2.98529109421 Force two-norm initial, final = 0.0243354 1.26909e-07 Force max component initial, final = 0.0234768 1.04542e-07 Final line search alpha, max atom move = 1 1.04542e-07 Iterations, force evaluations = 774 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9492 | 4.9492 | 4.9492 | 0.0 | 97.00 Neigh | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.04 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.76 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.02 Other | | 0.1112 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 318594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318594 -2.9864899 -2.9864899 -4.4434818 -1.0951482 0.50609356 -12.741391 -2.9864899 0 318600 -2.9865456 -2.9865456 0.22857179 -0.18397267 0.34453398 0.52515407 -2.9865456 0 318700 -2.9865717 -2.9865717 -0.43450926 -0.60766071 -0.56944567 -0.12642139 -2.9865717 0 318800 -2.986572 -2.986572 -0.10992919 -0.11515072 -0.049703809 -0.16493306 -2.986572 0 318900 -2.9865721 -2.9865721 -0.0038516864 0.01992457 0.010459439 -0.041939069 -2.9865721 0 319000 -2.9865721 -2.9865721 0.00064895552 0.0014114605 0.0011774279 -0.00064202181 -2.9865721 0 319100 -2.9865721 -2.9865721 4.4945471e-05 -8.1412428e-05 6.1087315e-05 0.00015516153 -2.9865721 0 319200 -2.9865721 -2.9865721 -5.8029692e-05 -7.7497059e-05 -4.7556564e-05 -4.9035452e-05 -2.9865721 0 319300 -2.9865721 -2.9865721 9.6493055e-10 2.0026179e-08 -1.6034116e-08 -1.0972718e-09 -2.9865721 0 Loop time of 4.71247 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98648994817 -2.98657205897 -2.98657205897 Force two-norm initial, final = 0.0181922 9.28826e-10 Force max component initial, final = 0.0174775 1.58563e-10 Final line search alpha, max atom move = 0.5 7.92813e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.571 | 4.571 | 4.571 | 0.0 | 97.00 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.04 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 0.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 319300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319300 -2.9871393 -2.9871393 -2.0845147 -1.7443714 1.2882866 -5.7974594 -2.9871393 0 319400 -2.9871558 -2.9871558 -0.0044120836 0.10283249 -0.051576655 -0.064492081 -2.9871558 0 319500 -2.9871561 -2.9871561 -0.076855383 -0.062189329 -0.15631225 -0.012064572 -2.9871561 0 319600 -2.9871562 -2.9871562 -0.020223134 0.015375065 -0.032954564 -0.043089901 -2.9871562 0 319700 -2.9871562 -2.9871562 0.0046856862 0.011254872 0.0050915191 -0.0022893322 -2.9871562 0 319800 -2.9871562 -2.9871562 0.0024847996 0.0013360893 -0.00038766038 0.00650597 -2.9871562 0 319900 -2.9871562 -2.9871562 0.00359858 0.0071122978 0.002519978 0.0011634642 -2.9871562 0 320000 -2.9871562 -2.9871562 0.0022056411 0.0024487814 0.0015817023 0.0025864396 -2.9871562 0 320100 -2.9871562 -2.9871562 -0.00031962789 -0.00027761118 -0.00031975791 -0.00036151458 -2.9871562 0 320200 -2.9871562 -2.9871562 -7.3840117e-05 -0.00032387398 -0.00026602345 0.00036837708 -2.9871562 0 320300 -2.9871562 -2.9871562 0.00015315183 9.7450159e-05 0.00012924302 0.00023276231 -2.9871562 0 320355 -2.9871562 -2.9871562 -2.9686882e-06 1.9953643e-06 2.1262398e-05 -3.2163827e-05 -2.9871562 0 Loop time of 6.98092 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98713933045 -2.98715623859 -2.98715623859 Force two-norm initial, final = 0.00877389 7.02836e-08 Force max component initial, final = 0.00795004 4.41075e-08 Final line search alpha, max atom move = 0.5 2.20537e-08 Iterations, force evaluations = 1055 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7739 | 6.7739 | 6.7739 | 0.0 | 97.03 Neigh | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.03 Comm | 0.052968 | 0.052968 | 0.052968 | 0.0 | 0.76 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.02 Other | | 0.1507 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 320355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320355 -2.9869559 -2.9869559 0.62229796 -2.3533177 2.0811536 2.1390579 -2.9869559 0 320400 -2.9869584 -2.9869584 0.034431244 0.025628478 0.02901003 0.048655223 -2.9869584 0 320500 -2.9869585 -2.9869585 0.0036586359 -0.0022059163 0.010615353 0.002566471 -2.9869585 0 320600 -2.9869585 -2.9869585 0.0075907696 0.0074298082 0.01287957 0.0024629307 -2.9869585 0 320668 -2.9869585 -2.9869585 0.00045168783 -0.00032228715 0.00050939402 0.0011679566 -2.9869585 0 Loop time of 2.10476 on 1 procs for 313 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 = -2.98695594235 -2.98695848188 -2.98695848188 Force two-norm initial, final = 0.00527576 2.50323e-06 Force max component initial, final = 0.00322667 1.60137e-06 Final line search alpha, max atom move = 1 1.60137e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0429 | 2.0429 | 2.0429 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 0.75 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.02 Other | | 0.04576 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320668 -2.9860622 -2.9860622 3.1212591 -2.7590935 2.6930683 9.4298026 -2.9860622 0 320700 -2.9861005 -2.9861005 -0.53561906 -1.0147079 -1.1075421 0.51539275 -2.9861005 0 320800 -2.9861026 -2.9861026 -0.18380886 -0.1012895 -0.4172902 -0.032846867 -2.9861026 0 320900 -2.9861026 -2.9861026 -0.013412596 -0.01129649 -0.0068839093 -0.02205739 -2.9861026 0 321000 -2.9861026 -2.9861026 -0.0077839597 -0.0019555642 0.0047588301 -0.026155145 -2.9861026 0 321100 -2.9861026 -2.9861026 -0.00043834289 -0.00071107979 -0.00016900734 -0.00043494154 -2.9861026 0 321200 -2.9861026 -2.9861026 0.00016930989 6.6838839e-05 0.0003608798 8.0211031e-05 -2.9861026 0 321230 -2.9861026 -2.9861026 0.00038404189 0.00047289216 0.00031620135 0.00036303216 -2.9861026 0 Loop time of 3.71967 on 1 procs for 562 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 = -2.98606216548 -2.98610263842 -2.98610263842 Force two-norm initial, final = 0.0144221 9.31077e-07 Force max component initial, final = 0.0129298 6.48647e-07 Final line search alpha, max atom move = 1 6.48647e-07 Iterations, force evaluations = 562 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6071 | 3.6071 | 3.6071 | 0.0 | 96.97 Neigh | 0.0035238 | 0.0035238 | 0.0035238 | 0.0 | 0.09 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 0.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.02 Other | | 0.08017 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321230 -2.9847451 -2.9847451 4.9018757 -2.6962917 3.0588249 14.343094 -2.9847451 0 321300 -2.9848321 -2.9848321 -0.14669551 0.1251234 -0.50342021 -0.06178972 -2.9848321 0 321400 -2.9848346 -2.9848346 0.013717479 0.062013335 -0.046427119 0.025566222 -2.9848346 0 321500 -2.9848347 -2.9848347 0.065441363 0.083523944 0.053484923 0.05931522 -2.9848347 0 321600 -2.9848347 -2.9848347 0.0060979915 0.016693639 0.0021822328 -0.00058189711 -2.9848347 0 321700 -2.9848347 -2.9848347 0.001000071 0.00096147527 0.0011368288 0.00090190882 -2.9848347 0 321800 -2.9848347 -2.9848347 -7.5302723e-06 -6.3253896e-06 -4.5926559e-06 -1.1672771e-05 -2.9848347 0 321900 -2.9848347 -2.9848347 2.0383722e-06 1.2621598e-06 -2.67201e-07 5.1201579e-06 -2.9848347 0 321936 -2.9848347 -2.9848347 -3.8122706e-10 1.7273864e-08 -2.8028353e-08 9.610808e-09 -2.9848347 0 Loop time of 4.76482 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98474507678 -2.98483469105 -2.98483469105 Force two-norm initial, final = 0.0211612 3.3365e-10 Force max component initial, final = 0.0196705 6.13375e-11 Final line search alpha, max atom move = 0.5 3.06688e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6224 | 4.6224 | 4.6224 | 0.0 | 97.01 Neigh | 0.003999 | 0.003999 | 0.003999 | 0.0 | 0.08 Comm | 0.035119 | 0.035119 | 0.035119 | 0.0 | 0.74 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.02 Other | | 0.1024 | | | 2.15 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: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321936 -2.983719 -2.983719 4.1297354 0.88469958 -0.28729807 11.791805 -2.983719 0 322000 -2.9837776 -2.9837776 0.092053935 -0.30155203 -0.45065159 1.0283654 -2.9837776 0 322100 -2.9837794 -2.9837794 -0.021462845 -0.028516584 0.059042765 -0.094914716 -2.9837794 0 322200 -2.9837795 -2.9837795 0.014365241 0.039895855 0.052641988 -0.049442119 -2.9837795 0 322300 -2.9837795 -2.9837795 0.0091412058 0.015667987 0.0095982307 0.0021574 -2.9837795 0 322400 -2.9837795 -2.9837795 0.0034637578 0.0040336664 0.0051852694 0.0011723376 -2.9837795 0 322500 -2.9837795 -2.9837795 -8.5898963e-05 -8.9760839e-05 -9.6790074e-05 -7.1145976e-05 -2.9837795 0 322600 -2.9837795 -2.9837795 2.8326248e-05 4.0518799e-05 2.936211e-05 1.5097835e-05 -2.9837795 0 322635 -2.9837795 -2.9837795 4.6913607e-05 3.3676244e-05 3.931125e-05 6.7753328e-05 -2.9837795 0 Loop time of 4.52035 on 1 procs for 699 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 = -2.9837189512 -2.98377951303 -2.98377951303 Force two-norm initial, final = 0.0168264 1.17217e-07 Force max component initial, final = 0.0161764 9.29427e-08 Final line search alpha, max atom move = 1 9.29427e-08 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3832 | 4.3832 | 4.3832 | 0.0 | 96.97 Neigh | 0.0039401 | 0.0039401 | 0.0039401 | 0.0 | 0.09 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 0.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.09797 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322635 -2.9821316 -2.9821316 6.0363093 -2.3670546 2.5716436 17.904339 -2.9821316 0 322700 -2.982263 -2.982263 -0.28333376 -0.31844466 -0.61694888 0.085392268 -2.982263 0 322800 -2.982264 -2.982264 -0.0050821805 -0.0064869398 -0.015942544 0.0071829423 -2.982264 0 322900 -2.982264 -2.982264 0.0049604187 0.0041238556 0.0054156323 0.0053417682 -2.982264 0 322990 -2.982264 -2.982264 -1.0299435e-06 -1.3429615e-06 -9.718675e-07 -7.7500141e-07 -2.982264 0 Loop time of 2.26783 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98213156526 -2.98226396454 -2.98226396454 Force two-norm initial, final = 0.0259028 4.76299e-08 Force max component initial, final = 0.0245681 8.49102e-09 Final line search alpha, max atom move = 0.5 4.24551e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.193 | 2.193 | 2.193 | 0.0 | 96.70 Neigh | 0.0057325 | 0.0057325 | 0.0057325 | 0.0 | 0.25 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 0.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Other | | 0.05062 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322990 -2.9806943 -2.9806943 5.7152727 -2.3319794 2.3223359 17.155462 -2.9806943 0 323000 -2.9807927 -2.9807927 -0.27168198 -1.1976312 0.25635844 0.12622679 -2.9807927 0 323100 -2.9808144 -2.9808144 0.12832478 -0.067667908 0.51730437 -0.06466211 -2.9808144 0 323200 -2.980816 -2.980816 0.084504144 -0.0069785215 0.20585133 0.054639621 -2.980816 0 323300 -2.9808161 -2.9808161 0.016069432 -0.0010668627 0.053908222 -0.0046330645 -2.9808161 0 323400 -2.9808161 -2.9808161 -0.0040994505 0.0009930731 -0.0035477962 -0.0097436284 -2.9808161 0 323500 -2.9808161 -2.9808161 -0.00013707081 0.00032058989 -7.9865573e-05 -0.00065193674 -2.9808161 0 323600 -2.9808161 -2.9808161 -3.4023142e-07 -1.9586554e-06 7.0460395e-06 -6.1080784e-06 -2.9808161 0 323696 -2.9808161 -2.9808161 -5.6415944e-09 2.7094715e-08 2.5372297e-09 -4.6556728e-08 -2.9808161 0 Loop time of 4.68281 on 1 procs for 706 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 = -2.98069432412 -2.98081612792 -2.98081612792 Force two-norm initial, final = 0.0248167 1.2143e-10 Force max component initial, final = 0.0235495 6.3906e-11 Final line search alpha, max atom move = 1 6.3906e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5357 | 4.5357 | 4.5357 | 0.0 | 96.86 Neigh | 0.005399 | 0.005399 | 0.005399 | 0.0 | 0.12 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 0.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1042 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323696 -2.9794285 -2.9794285 5.1950333 -1.9372052 2.0025298 15.519775 -2.9794285 0 323700 -2.9794546 -2.9794546 -10.316472 -17.294976 -18.930558 5.2761163 -2.9794546 0 323800 -2.979523 -2.979523 0.8517434 0.91002769 1.0013724 0.64383007 -2.979523 0 323900 -2.9795267 -2.9795267 -0.05052175 -0.13400745 -0.034700157 0.017142354 -2.9795267 0 324000 -2.979527 -2.979527 -0.0060213116 -0.0048180468 -0.022125842 0.0088799539 -2.979527 0 324100 -2.979527 -2.979527 -0.013165859 -0.042374717 0.012764548 -0.009887407 -2.979527 0 324200 -2.979527 -2.979527 -0.0034493032 0.0055788995 -0.011222981 -0.0047038279 -2.979527 0 324300 -2.979527 -2.979527 -0.00016513962 -0.00059072675 0.00018008419 -8.477629e-05 -2.979527 0 324320 -2.979527 -2.979527 -7.933694e-05 -4.8911555e-05 -3.6312652e-05 -0.00015278661 -2.979527 0 Loop time of 4.16326 on 1 procs for 624 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 = -2.97942848178 -2.97952700553 -2.97952700553 Force two-norm initial, final = 0.0223895 2.89837e-07 Force max component initial, final = 0.021312 2.09803e-07 Final line search alpha, max atom move = 1 2.09803e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0324 | 4.0324 | 4.0324 | 0.0 | 96.86 Neigh | 0.0059121 | 0.0059121 | 0.0059121 | 0.0 | 0.14 Comm | 0.032377 | 0.032377 | 0.032377 | 0.0 | 0.78 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.09172 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324320 -2.9783765 -2.9783765 4.3249876 -1.6899812 1.601798 13.063146 -2.9783765 0 324400 -2.9784459 -2.9784459 0.52562372 1.2951806 0.4654589 -0.18376839 -2.9784459 0 324500 -2.9784466 -2.9784466 0.042538116 0.060973797 -0.021208064 0.087848614 -2.9784466 0 324600 -2.9784466 -2.9784466 -0.0032334922 -4.8820248e-05 -0.0035712652 -0.006080391 -2.9784466 0 324679 -2.9784466 -2.9784466 4.0872943e-07 -6.5262553e-07 3.5110611e-06 -1.6322473e-06 -2.9784466 0 Loop time of 2.36203 on 1 procs for 359 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97837645851 -2.97844657165 -2.97844657165 Force two-norm initial, final = 0.0188381 5.16596e-07 Force max component initial, final = 0.0179447 1.19444e-07 Final line search alpha, max atom move = 0.5 5.97221e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 96.70 Neigh | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 0.20 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 0.80 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Other | | 0.05382 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324679 -2.9775518 -2.9775518 3.4491855 -1.3036568 1.276972 10.374241 -2.9775518 0 324700 -2.9775915 -2.9775915 0.40532832 -0.048687294 -2.4417516 3.7064238 -2.9775915 0 324800 -2.977596 -2.977596 -0.14170603 -0.021477492 -0.27592835 -0.12771223 -2.977596 0 324900 -2.9775961 -2.9775961 -0.064347984 -0.12253556 -0.012684798 -0.057823598 -2.9775961 0 325000 -2.9775961 -2.9775961 -0.010070337 -0.0024131648 -0.019354065 -0.0084437797 -2.9775961 0 325100 -2.9775961 -2.9775961 0.00075463245 0.0020269023 0.0015127131 -0.0012757181 -2.9775961 0 325200 -2.9775961 -2.9775961 2.4114326e-05 4.238807e-05 9.3411695e-06 2.0613739e-05 -2.9775961 0 325300 -2.9775961 -2.9775961 -1.2190035e-05 -1.1653078e-05 -5.4634008e-06 -1.9453625e-05 -2.9775961 0 325320 -2.9775961 -2.9775961 2.1949776e-05 2.9950264e-05 1.5100467e-05 2.0798598e-05 -2.9775961 0 Loop time of 4.30102 on 1 procs for 641 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 = -2.97755176734 -2.97759610761 -2.97759610761 Force two-norm initial, final = 0.0149454 5.44392e-08 Force max component initial, final = 0.0142552 4.11662e-08 Final line search alpha, max atom move = 1 4.11662e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1673 | 4.1673 | 4.1673 | 0.0 | 96.89 Neigh | 0.004283 | 0.004283 | 0.004283 | 0.0 | 0.10 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.01 Other | | 0.09517 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325320 -2.9769615 -2.9769615 2.4274308 -0.96892511 0.86900645 7.382211 -2.9769615 0 325400 -2.9769842 -2.9769842 -0.19519103 -0.61541825 0.043202955 -0.013357787 -2.9769842 0 325500 -2.9769844 -2.9769844 -0.0028356125 0.011623251 -0.032815881 0.012685792 -2.9769844 0 325600 -2.9769844 -2.9769844 0.0020655309 -0.0016327726 0.0037768717 0.0040524936 -2.9769844 0 325700 -2.9769844 -2.9769844 0.0017358158 0.0023583133 0.0029094131 -6.0278884e-05 -2.9769844 0 325800 -2.9769844 -2.9769844 0.00068932775 0.00040235969 0.00058486822 0.0010807553 -2.9769844 0 325900 -2.9769844 -2.9769844 7.867914e-06 1.3739216e-05 5.552545e-06 4.3119808e-06 -2.9769844 0 326000 -2.9769844 -2.9769844 2.1288678e-07 -9.3397458e-08 3.9264429e-07 3.3941351e-07 -2.9769844 0 326026 -2.9769844 -2.9769844 6.4638832e-10 6.2244249e-09 -4.6501888e-09 3.6492883e-10 -2.9769844 0 Loop time of 4.57095 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9769615293 -2.97698438861 -2.97698438861 Force two-norm initial, final = 0.010639 4.3887e-11 Force max component initial, final = 0.0101464 1.04145e-11 Final line search alpha, max atom move = 0.5 5.20723e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4313 | 4.4313 | 4.4313 | 0.0 | 96.95 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.04 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 0.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.1012 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 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 : 326026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326026 -2.9766054 -2.9766054 1.4800342 -0.58921326 0.55124155 4.4780742 -2.9766054 0 326100 -2.9766138 -2.9766138 -0.005402389 0.012110953 -0.14938269 0.12106457 -2.9766138 0 326200 -2.9766139 -2.9766139 0.005539791 0.0013411106 0.0079515123 0.0073267502 -2.9766139 0 326300 -2.9766139 -2.9766139 -0.00017816864 -0.00027146672 3.2329542e-05 -0.00029536874 -2.9766139 0 326385 -2.9766139 -2.9766139 -1.4026325e-07 -6.731567e-08 -4.4914335e-07 9.5669273e-08 -2.9766139 0 Loop time of 2.39927 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97660537865 -2.97661387181 -2.97661387181 Force two-norm initial, final = 0.00645569 2.46097e-08 Force max component initial, final = 0.00615591 5.15422e-09 Final line search alpha, max atom move = 0.5 2.57711e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.327 | 2.327 | 2.327 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.02 Other | | 0.05323 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326385 -2.9764821 -2.9764821 0.53166653 -0.1585351 0.18298499 1.5705497 -2.9764821 0 326400 -2.976483 -2.976483 -0.019106301 -0.23408013 0.47620342 -0.29944219 -2.976483 0 326500 -2.9764832 -2.9764832 -0.0012922645 -0.0060682536 0.011331588 -0.0091401283 -2.9764832 0 326600 -2.9764832 -2.9764832 -4.3963796e-05 -8.4997182e-05 0.00012962843 -0.00017652264 -2.9764832 0 326655 -2.9764832 -2.9764832 7.6279178e-07 5.2992082e-07 1.708209e-06 5.0245485e-08 -2.9764832 0 Loop time of 1.78479 on 1 procs for 270 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97648210534 -2.97648317507 -2.97648317507 Force two-norm initial, final = 0.00225593 2.81404e-09 Force max component initial, final = 0.00215924 2.34858e-09 Final line search alpha, max atom move = 0.5 1.17429e-09 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7315 | 1.7315 | 1.7315 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 0.76 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Other | | 0.03937 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326655 -2.9765911 -2.9765911 -0.39418342 0.19794371 -0.14397297 -1.236521 -2.9765911 0 326700 -2.9765918 -2.9765918 -0.0074763041 -0.016834296 -0.0033520145 -0.0022426023 -2.9765918 0 326800 -2.9765918 -2.9765918 -0.00050591185 -0.0027841664 0.00087690355 0.00038952726 -2.9765918 0 326900 -2.9765918 -2.9765918 -5.2367799e-06 3.0025981e-05 -7.6479666e-07 -4.4971525e-05 -2.9765918 0 327000 -2.9765918 -2.9765918 -3.2604747e-06 -8.5368179e-06 -5.6492354e-06 4.4046291e-06 -2.9765918 0 327010 -2.9765918 -2.9765918 -5.9279423e-09 -4.9314539e-07 4.4135588e-07 3.4005683e-08 -2.9765918 0 Loop time of 2.35868 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97659108809 -2.97659176913 -2.97659176913 Force two-norm initial, final = 0.00178935 3.6809e-09 Force max component initial, final = 0.00170007 7.30177e-10 Final line search alpha, max atom move = 0.5 3.65088e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2878 | 2.2878 | 2.2878 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.77 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.02 Other | | 0.05227 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327010 -2.976934 -2.976934 -1.4055845 0.48265178 -0.53868168 -4.1607237 -2.976934 0 327100 -2.9769413 -2.9769413 -0.065080796 -0.075169763 -0.10416612 -0.015906504 -2.9769413 0 327200 -2.9769414 -2.9769414 -0.0091671681 -0.0030844875 -0.0053906539 -0.019026363 -2.9769414 0 327300 -2.9769414 -2.9769414 -8.5163962e-05 -0.0001648181 -8.3910723e-05 -6.7630638e-06 -2.9769414 0 327349 -2.9769414 -2.9769414 -1.4521076e-05 -1.3985974e-05 -1.2002963e-06 -2.8376958e-05 -2.9769414 0 Loop time of 2.25698 on 1 procs for 339 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 = -2.97693399689 -2.97694135465 -2.97694135465 Force two-norm initial, final = 0.00597981 4.54105e-08 Force max component initial, final = 0.00572033 3.90138e-08 Final line search alpha, max atom move = 1 3.90138e-08 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1888 | 2.1888 | 2.1888 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 0.78 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Other | | 0.05019 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327349 -2.9775114 -2.9775114 -2.1327485 0.87774186 -0.70615246 -6.569835 -2.9775114 0 327400 -2.9775303 -2.9775303 -0.63768284 -1.0155392 -0.53044815 -0.36706114 -2.9775303 0 327500 -2.9775314 -2.9775314 0.18510622 0.26737011 0.21177057 0.076177968 -2.9775314 0 327600 -2.9775314 -2.9775314 -0.018571666 -0.016518274 -0.030568403 -0.0086283218 -2.9775314 0 327700 -2.9775314 -2.9775314 0.002615982 0.0022450784 0.0027090311 0.0028938365 -2.9775314 0 327800 -2.9775314 -2.9775314 -0.002838993 -0.0050148584 -0.0048559729 0.0013538523 -2.9775314 0 327900 -2.9775314 -2.9775314 -0.00040436944 0.0010849077 1.509516e-05 -0.0023131112 -2.9775314 0 328000 -2.9775314 -2.9775314 -0.00051784267 -0.0021457784 -0.00060394685 0.0011961972 -2.9775314 0 328100 -2.9775314 -2.9775314 0.00046669151 -0.00026100081 0.0010790449 0.00058203046 -2.9775314 0 328200 -2.9775314 -2.9775314 -0.00070513031 -0.00051368706 -0.00086409549 -0.00073760838 -2.9775314 0 328300 -2.9775314 -2.9775314 0.00025127547 0.00039886078 0.00012069515 0.00023427047 -2.9775314 0 328400 -2.9775314 -2.9775314 -5.5234082e-07 -2.0846126e-06 7.9664911e-07 -3.6905894e-07 -2.9775314 0 328427 -2.9775314 -2.9775314 -1.1506004e-09 1.5809792e-07 -1.3518034e-07 -2.636938e-08 -2.9775314 0 Loop time of 7.19891 on 1 procs for 1078 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97751140428 -2.97753141979 -2.97753141979 Force two-norm initial, final = 0.00946496 3.7446e-10 Force max component initial, final = 0.00903152 2.17295e-10 Final line search alpha, max atom move = 0.5 1.08648e-10 Iterations, force evaluations = 1078 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9782 | 6.9782 | 6.9782 | 0.0 | 96.93 Neigh | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.02 Comm | 0.056062 | 0.056062 | 0.056062 | 0.0 | 0.78 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.1614 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 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 : 328427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328427 -2.9783207 -2.9783207 -3.0542266 1.1864052 -1.0388524 -9.3102327 -2.9783207 0 328500 -2.9783589 -2.9783589 -0.63872681 -0.87727267 -0.82574122 -0.21316655 -2.9783589 0 328600 -2.97836 -2.97836 0.069555869 0.054122131 0.053460685 0.10108479 -2.97836 0 328700 -2.97836 -2.97836 -0.031231195 -0.0038435087 -0.05712647 -0.032723608 -2.97836 0 328800 -2.97836 -2.97836 -0.00021649885 -8.2289174e-06 -0.0032417606 0.0026004929 -2.97836 0 328900 -2.97836 -2.97836 -3.1567949e-05 -2.1400436e-05 -2.476178e-05 -4.854163e-05 -2.97836 0 328978 -2.97836 -2.97836 1.5267554e-06 -6.5715818e-07 -3.0038304e-06 8.2412549e-06 -2.97836 0 Loop time of 3.56972 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 = -2.9783206847 -2.97835999758 -2.97835999758 Force two-norm initial, final = 0.0133877 1.60765e-08 Force max component initial, final = 0.0127966 1.13274e-08 Final line search alpha, max atom move = 1 1.13274e-08 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.46 | 3.46 | 3.46 | 0.0 | 96.93 Neigh | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.05 Comm | 0.027946 | 0.027946 | 0.027946 | 0.0 | 0.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.02 Other | | 0.07927 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 328978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328978 -2.9793582 -2.9793582 -3.7723184 1.4495054 -1.3251688 -11.441292 -2.9793582 0 329000 -2.9794125 -2.9794125 0.24927202 -0.015816152 1.0012798 -0.23764757 -2.9794125 0 329100 -2.97942 -2.97942 -0.10138469 -0.19499505 -0.26831647 0.15915744 -2.97942 0 329200 -2.9794203 -2.9794203 -0.0075249309 -0.0074064621 0.036925863 -0.052094194 -2.9794203 0 329300 -2.9794204 -2.9794204 0.022977071 0.04043656 0.0058491799 0.022645474 -2.9794204 0 329400 -2.9794204 -2.9794204 0.0033026188 -0.0020374695 -0.0029249071 0.014870233 -2.9794204 0 329500 -2.9794204 -2.9794204 -0.00017583968 -8.4520774e-05 -0.00021475167 -0.00022824658 -2.9794204 0 329600 -2.9794204 -2.9794204 1.5339397e-05 1.1407356e-05 1.6682621e-05 1.7928215e-05 -2.9794204 0 329700 -2.9794204 -2.9794204 2.9029952e-08 8.0291314e-08 1.3661195e-07 -1.2981341e-07 -2.9794204 0 329704 -2.9794204 -2.9794204 -1.8026937e-09 1.6723911e-08 -1.5836733e-08 -6.295259e-09 -2.9794204 0 Loop time of 4.68642 on 1 procs for 726 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97935820777 -2.9794203979 -2.9794203979 Force two-norm initial, final = 0.0164773 1.84477e-10 Force max component initial, final = 0.0157219 3.94885e-11 Final line search alpha, max atom move = 0.5 1.97443e-11 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5439 | 4.5439 | 4.5439 | 0.0 | 96.96 Neigh | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.04 Comm | 0.036675 | 0.036675 | 0.036675 | 0.0 | 0.78 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.02 Other | | 0.1032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 329704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329704 -2.9806055 -2.9806055 -4.4777463 1.6531573 -1.6864959 -13.3999 -2.9806055 0 329800 -2.9806909 -2.9806909 -0.079305678 -0.19927472 -0.26245453 0.22381222 -2.9806909 0 329900 -2.9806925 -2.9806925 0.079563199 0.21438112 -0.12116959 0.14547806 -2.9806925 0 330000 -2.9806926 -2.9806926 0.049242402 0.04876418 0.078042179 0.020920846 -2.9806926 0 330100 -2.9806927 -2.9806927 -0.0076575583 0.00014929608 -0.016721809 -0.0064001622 -2.9806927 0 330200 -2.9806927 -2.9806927 -0.0016410602 -0.0028532685 -5.3749237e-06 -0.0020645372 -2.9806927 0 330300 -2.9806927 -2.9806927 -0.00025139091 -0.00059004533 0.00019661469 -0.00036074211 -2.9806927 0 330400 -2.9806927 -2.9806927 -3.7240681e-05 -8.0416742e-05 1.9652199e-05 -5.09575e-05 -2.9806927 0 330500 -2.9806927 -2.9806927 6.1997675e-06 1.8794879e-07 1.1837399e-05 6.5739546e-06 -2.9806927 0 330600 -2.9806927 -2.9806927 7.4310014e-07 5.9157703e-07 7.8820276e-07 8.4952062e-07 -2.9806927 0 330700 -2.9806927 -2.9806927 8.2558845e-07 6.8801547e-08 1.2837927e-06 1.1241711e-06 -2.9806927 0 330759 -2.9806927 -2.9806927 1.2241829e-07 2.3012691e-07 3.8836812e-07 -2.5124017e-07 -2.9806927 0 Loop time of 7.11479 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98060545317 -2.98069266964 -2.98069266964 Force two-norm initial, final = 0.0193163 8.87561e-10 Force max component initial, final = 0.018408 5.33359e-10 Final line search alpha, max atom move = 0.5 2.6668e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.893 | 6.893 | 6.893 | 0.0 | 96.88 Neigh | 0.0051026 | 0.0051026 | 0.0051026 | 0.0 | 0.07 Comm | 0.0555 | 0.0555 | 0.0555 | 0.0 | 0.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.1599 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330759 -2.9820211 -2.9820211 -4.9499884 1.889415 -1.9445287 -14.794851 -2.9820211 0 330800 -2.9821248 -2.9821248 -0.039368911 0.017821151 -0.054102355 -0.081825528 -2.9821248 0 330900 -2.9821297 -2.9821297 0.059813956 -0.061966402 0.099282632 0.14212564 -2.9821297 0 331000 -2.9821297 -2.9821297 0.056533503 0.08279215 0.038153012 0.048655347 -2.9821297 0 331100 -2.9821298 -2.9821298 0.010877926 0.01073918 0.039901195 -0.018006597 -2.9821298 0 331200 -2.9821298 -2.9821298 -0.00052370357 -0.00067469853 -0.0001850169 -0.00071139526 -2.9821298 0 331221 -2.9821298 -2.9821298 -2.5841437e-06 0.00016282733 -5.9149295e-05 -0.00011143046 -2.9821298 0 Loop time of 3.07209 on 1 procs for 462 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 = -2.98202112118 -2.9821297606 -2.9821297606 Force two-norm initial, final = 0.0213574 4.81561e-07 Force max component initial, final = 0.0203174 2.23501e-07 Final line search alpha, max atom move = 1 2.23501e-07 Iterations, force evaluations = 462 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9752 | 2.9752 | 2.9752 | 0.0 | 96.85 Neigh | 0.0043111 | 0.0043111 | 0.0043111 | 0.0 | 0.14 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.78 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.02 Other | | 0.06794 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331221 -2.9835253 -2.9835253 -5.2150657 1.9813779 -2.1522893 -15.474286 -2.9835253 0 331300 -2.983644 -2.983644 0.13520977 0.31996034 0.30973925 -0.22407027 -2.983644 0 331400 -2.9836445 -2.9836445 0.03590329 -0.0014598268 0.11023834 -0.0010686469 -2.9836445 0 331500 -2.9836445 -2.9836445 -0.0058934185 -0.0058783599 -0.0058047174 -0.0059971783 -2.9836445 0 331576 -2.9836445 -2.9836445 -1.0337611e-07 -9.3944055e-05 8.8942528e-05 4.6913983e-06 -2.9836445 0 Loop time of 2.3939 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98352533532 -2.9836444719 -2.9836444719 Force two-norm initial, final = 0.0223511 5.25676e-07 Force max component initial, final = 0.0212426 1.28897e-07 Final line search alpha, max atom move = 0.5 6.44485e-08 Iterations, force evaluations = 355 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3184 | 2.3184 | 2.3184 | 0.0 | 96.85 Neigh | 0.004154 | 0.004154 | 0.004154 | 0.0 | 0.17 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.79 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Other | | 0.05196 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331576 -2.9849806 -2.9849806 -4.8606282 2.0613359 -2.2481209 -14.3951 -2.9849806 0 331600 -2.9850757 -2.9850757 0.23177687 0.32387836 0.37793451 -0.0064822573 -2.9850757 0 331700 -2.985086 -2.985086 -0.50498102 -0.33662079 -0.56416733 -0.61415495 -2.985086 0 331800 -2.9850866 -2.9850866 -0.018217351 -0.064055748 -0.095922691 0.10532639 -2.9850866 0 331900 -2.9850866 -2.9850866 0.017859615 0.012373053 0.021279704 0.019926089 -2.9850866 0 332000 -2.9850866 -2.9850866 -0.011332879 -0.0088014028 -0.0047071939 -0.020490042 -2.9850866 0 332100 -2.9850866 -2.9850866 0.0031015437 0.0096931337 0.009524198 -0.0099127005 -2.9850866 0 332200 -2.9850866 -2.9850866 0.0015735406 0.0014608147 0.0014151925 0.0018446147 -2.9850866 0 332300 -2.9850866 -2.9850866 -4.3624471e-05 -0.00069509313 0.00061058769 -4.6367972e-05 -2.9850866 0 332400 -2.9850866 -2.9850866 3.1486489e-06 -4.8711297e-06 1.928788e-05 -4.9708035e-06 -2.9850866 0 332498 -2.9850866 -2.9850866 6.9605652e-08 1.0693804e-07 7.3118808e-07 -6.2930916e-07 -2.9850866 0 Loop time of 6.21387 on 1 procs for 922 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 = -2.98498055503 -2.98508664114 -2.98508664114 Force two-norm initial, final = 0.0209 1.87423e-09 Force max component initial, final = 0.0197535 1.00311e-09 Final line search alpha, max atom move = 1 1.00311e-09 Iterations, force evaluations = 922 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0226 | 6.0226 | 6.0226 | 0.0 | 96.92 Neigh | 0.00456 | 0.00456 | 0.00456 | 0.0 | 0.07 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 0.77 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.02 Other | | 0.1375 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332498 -2.9861629 -2.9861629 -3.8141769 2.0684932 -2.1365671 -11.374457 -2.9861629 0 332500 -2.9861667 -2.9861667 -1.5490668 -2.4523568 -2.0463818 -0.14846173 -2.9861667 0 332600 -2.9862299 -2.9862299 0.051510569 0.32335376 0.32124733 -0.49006939 -2.9862299 0 332700 -2.9862301 -2.9862301 -0.0037683288 -0.037932234 -0.0082185297 0.034845778 -2.9862301 0 332800 -2.9862302 -2.9862302 -0.0012039362 -0.001456589 0.0043132376 -0.0064684572 -2.9862302 0 332900 -2.9862302 -2.9862302 -0.0015752237 -0.0012077493 -0.00079209681 -0.002725825 -2.9862302 0 333000 -2.9862302 -2.9862302 0.00069873781 0.0017632264 0.0019413505 -0.0016083634 -2.9862302 0 333100 -2.9862302 -2.9862302 0.0018583774 0.001689315 0.00092541718 0.0029604 -2.9862302 0 333200 -2.9862302 -2.9862302 5.8234606e-05 7.4784159e-05 0.00016488694 -6.4967282e-05 -2.9862302 0 333207 -2.9862302 -2.9862302 -4.4404069e-05 -8.5722148e-06 -7.0402089e-05 -5.4237905e-05 -2.9862302 0 Loop time of 4.715 on 1 procs for 709 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98616288861 -2.98623016487 -2.98623016487 Force two-norm initial, final = 0.0166994 2.19032e-07 Force max component initial, final = 0.0156031 9.65588e-08 Final line search alpha, max atom move = 0.5 4.82794e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5683 | 4.5683 | 4.5683 | 0.0 | 96.89 Neigh | 0.0043955 | 0.0043955 | 0.0043955 | 0.0 | 0.09 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 0.78 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1045 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333207 -2.9867999 -2.9867999 -2.0864275 1.7749078 -1.8676928 -6.1664976 -2.9867999 0 333300 -2.986818 -2.986818 -0.056710987 0.1772897 0.092454231 -0.43987689 -2.986818 0 333400 -2.9868186 -2.9868186 -0.085152762 -0.14199808 0.047644288 -0.1611045 -2.9868186 0 333500 -2.9868186 -2.9868186 -0.01860134 -0.039599554 0.0022444788 -0.018448944 -2.9868186 0 333600 -2.9868186 -2.9868186 -0.00012836783 -0.014518922 0.015580428 -0.0014466094 -2.9868186 0 333700 -2.9868186 -2.9868186 -0.00023628875 0.0031237141 -6.712634e-05 -0.003765454 -2.9868186 0 333800 -2.9868186 -2.9868186 0.0017175405 -0.00066246113 -0.0018441301 0.0076592128 -2.9868186 0 333900 -2.9868186 -2.9868186 -0.0010528071 -0.0025423928 0.0015112279 -0.0021272565 -2.9868186 0 334000 -2.9868186 -2.9868186 -0.0069121194 -0.0047288751 -0.0065526262 -0.0094548568 -2.9868186 0 334100 -2.9868186 -2.9868186 -0.00011353701 0.00012372316 -0.00026919398 -0.00019514022 -2.9868186 0 334200 -2.9868186 -2.9868186 1.0935849e-05 0.00011644203 -8.6442204e-05 2.8077275e-06 -2.9868186 0 334217 -2.9868186 -2.9868186 8.439561e-06 2.8585618e-05 5.8210216e-07 -3.8490376e-06 -2.9868186 0 Loop time of 6.78227 on 1 procs for 1010 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 = -2.98679987629 -2.98681864461 -2.98681864461 Force two-norm initial, final = 0.0094518 4.97592e-08 Force max component initial, final = 0.00845676 3.91922e-08 Final line search alpha, max atom move = 1 3.91922e-08 Iterations, force evaluations = 1010 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5753 | 6.5753 | 6.5753 | 0.0 | 96.95 Neigh | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.04 Comm | 0.052576 | 0.052576 | 0.052576 | 0.0 | 0.78 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.1505 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334217 -2.9866575 -2.9866575 0.58799203 1.4090499 -1.2113537 1.5662799 -2.9866575 0 334300 -2.9866587 -2.9866587 -0.08395682 -0.052571768 -0.077815692 -0.121483 -2.9866587 0 334400 -2.9866587 -2.9866587 0.016335509 0.01669911 0.017695332 0.014612086 -2.9866587 0 334500 -2.9866587 -2.9866587 -0.0032737568 -0.0053773196 -0.0061128181 0.0016688673 -2.9866587 0 334600 -2.9866587 -2.9866587 3.4347633e-05 -0.00051679525 0.0011025685 -0.00048273033 -2.9866587 0 334700 -2.9866587 -2.9866587 0.00096507293 0.00046160419 0.0015827294 0.00085088519 -2.9866587 0 334800 -2.9866587 -2.9866587 2.3542533e-06 -3.7431666e-05 2.3457765e-05 2.1036661e-05 -2.9866587 0 334832 -2.9866587 -2.9866587 1.2272301e-06 -5.2039391e-06 5.6984575e-07 8.3157837e-06 -2.9866587 0 Loop time of 4.06912 on 1 procs for 615 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 = -2.98665748457 -2.98665873176 -2.98665873176 Force two-norm initial, final = 0.00338553 1.59833e-08 Force max component initial, final = 0.00214771 1.14027e-08 Final line search alpha, max atom move = 1 1.14027e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9436 | 3.9436 | 3.9436 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032101 | 0.032101 | 0.032101 | 0.0 | 0.79 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02 Other | | 0.09257 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334832 -2.985698 -2.985698 3.4926151 0.97089658 -0.41835115 9.9252998 -2.985698 0 334900 -2.9857405 -2.9857405 -0.051876582 -0.10267754 -0.36344818 0.31049597 -2.9857405 0 335000 -2.9857424 -2.9857424 0.085053816 0.1015229 0.00012064234 0.1535179 -2.9857424 0 335100 -2.9857426 -2.9857426 0.052682627 0.0066989942 0.028421075 0.12292781 -2.9857426 0 335200 -2.9857427 -2.9857427 -0.010194229 0.0035759979 -0.017569518 -0.016589166 -2.9857427 0 335300 -2.9857427 -2.9857427 0.0041261482 -0.0026288593 0.0077841827 0.0072231213 -2.9857427 0 335400 -2.9857427 -2.9857427 0.0029925408 0.0031716553 0.0056857742 0.00012019291 -2.9857427 0 335500 -2.9857427 -2.9857427 -4.4627879e-05 -5.0271786e-05 0.00014163131 -0.00022524316 -2.9857427 0 335542 -2.9857427 -2.9857427 1.1501655e-08 6.8972847e-08 -1.5744596e-07 1.2297808e-07 -2.9857427 0 Loop time of 4.74563 on 1 procs for 710 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98569796459 -2.98574271054 -2.98574271054 Force two-norm initial, final = 0.0142019 1.80551e-08 Force max component initial, final = 0.0136102 3.61623e-09 Final line search alpha, max atom move = 0.5 1.80811e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5999 | 4.5999 | 4.5999 | 0.0 | 96.93 Neigh | 0.0039413 | 0.0039413 | 0.0039413 | 0.0 | 0.08 Comm | 0.03676 | 0.03676 | 0.03676 | 0.0 | 0.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1041 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335542 -2.9841333 -2.9841333 5.7919506 0.20260056 0.2939078 16.879343 -2.9841333 0 335600 -2.9842537 -2.9842537 -0.46749028 -0.48130917 0.11935519 -1.0405169 -2.9842537 0 335700 -2.9842558 -2.9842558 -0.027728076 -0.026155733 -0.015727272 -0.041301222 -2.9842558 0 335800 -2.9842558 -2.9842558 -0.00820865 -0.0060761505 -0.0033071697 -0.01524263 -2.9842558 0 335898 -2.9842558 -2.9842558 8.5987265e-06 0.00012107013 -3.7409479e-05 -5.7864467e-05 -2.9842558 0 Loop time of 2.33959 on 1 procs for 356 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98413325913 -2.98425580154 -2.98425580154 Force two-norm initial, final = 0.0240287 2.76142e-07 Force max component initial, final = 0.0231511 1.66131e-07 Final line search alpha, max atom move = 0.5 8.30655e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2603 | 2.2603 | 2.2603 | 0.0 | 96.61 Neigh | 0.007916 | 0.007916 | 0.007916 | 0.0 | 0.34 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 0.81 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.05194 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 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 : 335898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335898 -2.9822755 -2.9822755 7.1880583 -0.46561407 0.78993638 21.239852 -2.9822755 0 335900 -2.9822874 -2.9822874 0.45258196 2.4307153 2.3458795 -3.4188489 -2.9822874 0 336000 -2.9824591 -2.9824591 0.16855337 0.37449492 -0.015770077 0.14693526 -2.9824591 0 336100 -2.9824604 -2.9824604 0.011142446 -0.050137022 -0.088640507 0.17220487 -2.9824604 0 336200 -2.9824607 -2.9824607 -0.00906535 0.072957267 0.028694451 -0.12884777 -2.9824607 0 336300 -2.9824607 -2.9824607 -0.01842406 -0.01851088 -0.026689838 -0.010071463 -2.9824607 0 336400 -2.9824607 -2.9824607 -0.00038191072 -0.0012946991 0.0014319806 -0.0012830137 -2.9824607 0 336500 -2.9824607 -2.9824607 0.00077620259 0.001251869 0.0015829326 -0.00050619384 -2.9824607 0 336600 -2.9824607 -2.9824607 0.00010274009 8.0873173e-05 0.00013658391 9.0763178e-05 -2.9824607 0 336700 -2.9824607 -2.9824607 -4.8326124e-05 -3.8210564e-05 -6.2208382e-05 -4.4559427e-05 -2.9824607 0 336800 -2.9824607 -2.9824607 7.1917313e-07 5.4093256e-08 8.8886768e-07 1.2145585e-06 -2.9824607 0 336845 -2.9824607 -2.9824607 6.7629451e-10 2.4495748e-10 -3.2248331e-09 5.0087592e-09 -2.9824607 0 Loop time of 6.3142 on 1 procs for 947 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 = -2.98227545868 -2.98246072004 -2.98246072004 Force two-norm initial, final = 0.0302386 1.17341e-11 Force max component initial, final = 0.029142 6.87173e-12 Final line search alpha, max atom move = 1 6.87173e-12 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1155 | 6.1155 | 6.1155 | 0.0 | 96.85 Neigh | 0.0077486 | 0.0077486 | 0.0077486 | 0.0 | 0.12 Comm | 0.049384 | 0.049384 | 0.049384 | 0.0 | 0.78 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.1404 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 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 : 336845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336845 -2.980386 -2.980386 7.5153754 -1.1412854 1.0567579 22.630654 -2.980386 0 336900 -2.9805894 -2.9805894 1.6219949 1.44616 1.6850145 1.7348103 -2.9805894 0 337000 -2.9805921 -2.9805921 -0.010032173 -0.024002673 -0.024825146 0.0187313 -2.9805921 0 337100 -2.9805921 -2.9805921 -0.003291532 0.051805006 -0.032172716 -0.029506885 -2.9805921 0 337200 -2.9805921 -2.9805921 0.0011101762 0.0012353149 0.0009119908 0.0011832228 -2.9805921 0 337300 -2.9805921 -2.9805921 0.00029080018 0.00018240842 0.00023953762 0.00045045449 -2.9805921 0 337400 -2.9805921 -2.9805921 -1.4659937e-05 1.4054949e-05 -3.4407707e-05 -2.3627054e-05 -2.9805921 0 337500 -2.9805921 -2.9805921 -3.6635818e-06 8.887476e-06 -1.0860264e-05 -9.0179578e-06 -2.9805921 0 337600 -2.9805921 -2.9805921 1.2034916e-07 1.8269698e-07 -1.18744e-07 2.9709449e-07 -2.9805921 0 337700 -2.9805921 -2.9805921 1.4630139e-07 2.245729e-07 1.9036466e-07 2.3966607e-08 -2.9805921 0 337800 -2.9805921 -2.9805921 1.2164726e-08 9.5353498e-09 2.7052616e-08 -9.378705e-11 -2.9805921 0 337900 -2.9805921 -2.9805921 -2.2825189e-10 -1.1815296e-09 4.814082e-10 1.5365682e-11 -2.9805921 0 337969 -2.9805921 -2.9805921 -6.6204755e-11 -2.9258307e-10 -1.7782082e-10 2.7178962e-10 -2.9805921 0 Loop time of 7.56872 on 1 procs for 1124 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 = -2.98038598121 -2.98059211293 -2.98059211293 Force two-norm initial, final = 0.0322608 6.64874e-13 Force max component initial, final = 0.031064 4.01857e-13 Final line search alpha, max atom move = 1 4.01857e-13 Iterations, force evaluations = 1124 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3379 | 7.3379 | 7.3379 | 0.0 | 96.95 Neigh | 0.00563 | 0.00563 | 0.00563 | 0.0 | 0.07 Comm | 0.057087 | 0.057087 | 0.057087 | 0.0 | 0.75 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.01 Other | | 0.1667 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337969 -2.9786133 -2.9786133 7.3934029 -1.2926996 1.0874307 22.385478 -2.9786133 0 338000 -2.9787988 -2.9787988 -0.13476289 -0.73657536 1.1617175 -0.82943078 -2.9787988 0 338100 -2.9788087 -2.9788087 0.064532388 0.069846675 0.06058632 0.063164168 -2.9788087 0 338200 -2.9788088 -2.9788088 0.03034279 0.014071822 0.028619757 0.048336791 -2.9788088 0 338300 -2.9788088 -2.9788088 0.0024981762 0.0026090612 -0.00010496609 0.0049904334 -2.9788088 0 338323 -2.9788088 -2.9788088 -4.2825605e-05 -0.00012418737 0.00011199474 -0.00011628418 -2.9788088 0 Loop time of 2.35428 on 1 procs for 354 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97861332829 -2.97880879307 -2.97880879307 Force two-norm initial, final = 0.0318875 3.66019e-07 Force max component initial, final = 0.030742 1.70647e-07 Final line search alpha, max atom move = 0.5 8.53236e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2776 | 2.2776 | 2.2776 | 0.0 | 96.74 Neigh | 0.0054216 | 0.0054216 | 0.0054216 | 0.0 | 0.23 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 0.79 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.02 Other | | 0.05215 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338323 -2.9770393 -2.9770393 6.7206442 -1.4280985 1.0687251 20.521306 -2.9770393 0 338400 -2.9771964 -2.9771964 0.32031935 0.34285406 -0.021683964 0.63978796 -2.9771964 0 338500 -2.9771997 -2.9771997 0.10774838 0.079344711 0.011493118 0.23240732 -2.9771997 0 338600 -2.9772013 -2.9772013 0.26062019 0.25408421 0.19547406 0.33230229 -2.9772013 0 338700 -2.9772023 -2.9772023 0.0082253076 0.048579651 0.052652458 -0.076556186 -2.9772023 0 338800 -2.9772025 -2.9772025 0.0051907747 0.016139046 0.015500946 -0.016067669 -2.9772025 0 338900 -2.9772025 -2.9772025 0.00018856635 0.00050681429 0.00046717496 -0.0004082902 -2.9772025 0 339000 -2.9772025 -2.9772025 5.4268554e-05 0.00014580817 0.00015857757 -0.00014158008 -2.9772025 0 339018 -2.9772025 -2.9772025 -1.6742621e-06 4.367903e-06 3.7668545e-06 -1.3157544e-05 -2.9772025 0 Loop time of 4.7024 on 1 procs for 695 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 = -2.97703925763 -2.9772025094 -2.9772025094 Force two-norm initial, final = 0.029246 2.13278e-08 Force max component initial, final = 0.0281957 1.80776e-08 Final line search alpha, max atom move = 1 1.80776e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.553 | 4.553 | 4.553 | 0.0 | 96.82 Neigh | 0.0072057 | 0.0072057 | 0.0072057 | 0.0 | 0.15 Comm | 0.03666 | 0.03666 | 0.03666 | 0.0 | 0.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.1047 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339018 -2.9756922 -2.9756922 5.6590331 -1.5881623 0.85721757 17.708044 -2.9756922 0 339100 -2.9758146 -2.9758146 0.068534954 0.038711741 -0.11120457 0.27809769 -2.9758146 0 339200 -2.9758157 -2.9758157 0.063888322 0.11239674 0.048052077 0.031216149 -2.9758157 0 339300 -2.9758158 -2.9758158 0.00046624699 -0.016965989 -0.0026548101 0.02101954 -2.9758158 0 339400 -2.9758158 -2.9758158 0.0069761187 0.001621761 0.002072886 0.017233709 -2.9758158 0 339500 -2.9758158 -2.9758158 -0.00046220669 -0.00028720499 -0.00019165031 -0.00090776477 -2.9758158 0 339600 -2.9758158 -2.9758158 0.00094539596 0.00094173392 0.0010206574 0.00087379655 -2.9758158 0 339700 -2.9758158 -2.9758158 -1.383947e-05 -2.0001088e-05 -2.0411041e-05 -1.1062816e-06 -2.9758158 0 339800 -2.9758158 -2.9758158 8.5118057e-06 5.6150505e-06 1.3209556e-05 6.7108104e-06 -2.9758158 0 339844 -2.9758158 -2.9758158 2.6207931e-06 1.2455927e-06 2.5294252e-06 4.0873615e-06 -2.9758158 0 Loop time of 5.55309 on 1 procs for 826 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 = -2.97569217519 -2.97581579307 -2.97581579307 Force two-norm initial, final = 0.0252791 7.17521e-09 Force max component initial, final = 0.0243415 5.61837e-09 Final line search alpha, max atom move = 1 5.61837e-09 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3799 | 5.3799 | 5.3799 | 0.0 | 96.88 Neigh | 0.0060854 | 0.0060854 | 0.0060854 | 0.0 | 0.11 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 0.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1228 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339844 -2.9745757 -2.9745757 4.7042984 -1.4194432 0.75137639 14.780962 -2.9745757 0 339900 -2.9746589 -2.9746589 -0.56230694 -0.23733581 -0.84209289 -0.60749213 -2.9746589 0 340000 -2.974662 -2.974662 -0.078565575 0.00059470207 -0.32959831 0.093306884 -2.974662 0 340100 -2.9746627 -2.9746627 -0.052398622 -0.17822423 -0.025751546 0.046779911 -2.9746627 0 340200 -2.9746629 -2.9746629 -0.0071071508 -0.033233511 -0.024339944 0.036252002 -2.9746629 0 340300 -2.9746629 -2.9746629 0.0021080059 -0.02471157 0.0017393258 0.029296262 -2.9746629 0 340400 -2.9746629 -2.9746629 0.00061004842 -0.0025613744 -0.0025858202 0.0069773398 -2.9746629 0 340500 -2.9746629 -2.9746629 0.00043575787 0.00031985418 -0.0034913586 0.004478778 -2.9746629 0 340600 -2.9746629 -2.9746629 -0.00055192685 -0.00067671273 -0.0010271095 4.8041664e-05 -2.9746629 0 340700 -2.9746629 -2.9746629 0.00024262559 0.00027242357 0.00046594402 -1.0490833e-05 -2.9746629 0 340800 -2.9746629 -2.9746629 -3.168441e-05 -7.1421437e-05 -3.3015418e-05 9.3836247e-06 -2.9746629 0 340876 -2.9746629 -2.9746629 -3.9414435e-07 -1.2052752e-06 -3.4853822e-06 3.5082244e-06 -2.9746629 0 Loop time of 6.76875 on 1 procs for 1032 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 = -2.97457571638 -2.97466288915 -2.97466288915 Force two-norm initial, final = 0.0211127 7.11712e-09 Force max component initial, final = 0.020326 4.82428e-09 Final line search alpha, max atom move = 1 4.82428e-09 Iterations, force evaluations = 1032 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5593 | 6.5593 | 6.5593 | 0.0 | 96.91 Neigh | 0.004458 | 0.004458 | 0.004458 | 0.0 | 0.07 Comm | 0.052742 | 0.052742 | 0.052742 | 0.0 | 0.78 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.02 Other | | 0.151 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340876 -2.9736915 -2.9736915 3.7303216 -1.1720086 0.6013368 11.761637 -2.9736915 0 340900 -2.9737424 -2.9737424 0.032515788 0.23229062 0.11235053 -0.24709379 -2.9737424 0 341000 -2.9737471 -2.9737471 -0.0093452636 -0.19816686 0.0084846226 0.16164644 -2.9737471 0 341100 -2.9737473 -2.9737473 0.038314214 0.034520365 0.073977026 0.0064452517 -2.9737473 0 341200 -2.9737473 -2.9737473 -0.080506566 -0.053862299 -0.099478881 -0.088178519 -2.9737473 0 341300 -2.9737473 -2.9737473 0.00052466158 0.00051107577 -0.00010890898 0.001171818 -2.9737473 0 341400 -2.9737473 -2.9737473 1.509309e-05 3.5468076e-05 8.1936737e-06 1.6175216e-06 -2.9737473 0 341456 -2.9737473 -2.9737473 -5.2561278e-07 -1.9825865e-07 -1.4611597e-06 8.2580005e-08 -2.9737473 0 Loop time of 3.91345 on 1 procs for 580 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97369152222 -2.97374734627 -2.97374734627 Force two-norm initial, final = 0.0168039 2.30056e-09 Force max component initial, final = 0.0161795 2.0105e-09 Final line search alpha, max atom move = 0.5 1.00525e-09 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7908 | 3.7908 | 3.7908 | 0.0 | 96.87 Neigh | 0.0046391 | 0.0046391 | 0.0046391 | 0.0 | 0.12 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 0.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.08691 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341456 -2.9730326 -2.9730326 2.7933075 -0.88717842 0.44808057 8.8190203 -2.9730326 0 341500 -2.9730631 -2.9730631 -0.18857295 -0.31439924 -0.06837014 -0.18294948 -2.9730631 0 341600 -2.973064 -2.973064 0.063835135 -0.02948402 0.13799061 0.082998811 -2.973064 0 341700 -2.9730641 -2.9730641 -0.10753238 -0.14383274 -0.085854315 -0.092910078 -2.9730641 0 341800 -2.9730641 -2.9730641 0.0065266786 -0.025801125 0.048162545 -0.0027813844 -2.9730641 0 341900 -2.9730642 -2.9730642 -0.001923243 -0.0013332766 -0.0057254153 0.0012889629 -2.9730642 0 342000 -2.9730642 -2.9730642 -3.0481848e-05 -1.7113689e-05 -3.6114309e-05 -3.8217547e-05 -2.9730642 0 342100 -2.9730642 -2.9730642 3.0226992e-07 1.4222995e-06 2.125222e-07 -7.280119e-07 -2.9730642 0 342175 -2.9730642 -2.9730642 4.7568587e-09 6.0196982e-09 -7.5862418e-11 8.3267402e-09 -2.9730642 0 Loop time of 4.76643 on 1 procs for 719 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97303264573 -2.97306415788 -2.97306415788 Force two-norm initial, final = 0.0125943 4.98663e-11 Force max component initial, final = 0.012135 1.14576e-11 Final line search alpha, max atom move = 0.5 5.72881e-12 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6173 | 4.6173 | 4.6173 | 0.0 | 96.87 Neigh | 0.0038793 | 0.0038793 | 0.0038793 | 0.0 | 0.08 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.1068 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342175 -2.9725954 -2.9725954 1.882081 -0.57908617 0.30140974 5.9239194 -2.9725954 0 342200 -2.9726084 -2.9726084 0.72177257 0.3568696 1.074383 0.73406514 -2.9726084 0 342300 -2.9726095 -2.9726095 -0.052118542 -0.10901807 -0.095804789 0.048467239 -2.9726095 0 342400 -2.9726096 -2.9726096 -0.012146076 0.0122426 -0.001228252 -0.047452575 -2.9726096 0 342500 -2.9726096 -2.9726096 0.011738524 0.01539252 0.0053492338 0.014473819 -2.9726096 0 342600 -2.9726096 -2.9726096 -0.0043697514 -0.0056373061 -0.0046388975 -0.0028330505 -2.9726096 0 342700 -2.9726096 -2.9726096 0.00044084617 0.00015949925 0.00013580544 0.0010272338 -2.9726096 0 342800 -2.9726096 -2.9726096 2.1230632e-05 0.00014584637 0.00010843139 -0.00019058587 -2.9726096 0 342889 -2.9726096 -2.9726096 3.1143471e-08 1.0881022e-07 -2.4807535e-07 2.3269554e-07 -2.9726096 0 Loop time of 4.70733 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97259539288 -2.9726095825 -2.9726095825 Force two-norm initial, final = 0.00845096 1.05424e-08 Force max component initial, final = 0.00815308 2.15311e-09 Final line search alpha, max atom move = 0.5 1.07656e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.562 | 4.562 | 4.562 | 0.0 | 96.91 Neigh | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.05 Comm | 0.036896 | 0.036896 | 0.036896 | 0.0 | 0.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.02 Other | | 0.1053 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342889 -2.9723763 -2.9723763 0.92754746 -0.31557003 0.15063801 2.9475744 -2.9723763 0 342900 -2.9723792 -2.9723792 -0.064850363 -0.1985948 -0.32973946 0.33378317 -2.9723792 0 343000 -2.9723799 -2.9723799 -0.0021607168 -0.0033956101 -0.0092316061 0.0061450658 -2.9723799 0 343100 -2.9723799 -2.9723799 0.0011242455 -0.001738118 -0.0040079169 0.0091187714 -2.9723799 0 343200 -2.9723799 -2.9723799 -6.5634351e-06 -4.3553761e-05 -2.4160887e-05 4.8024342e-05 -2.9723799 0 343244 -2.9723799 -2.9723799 -7.8070574e-09 7.8681078e-08 -6.6863068e-08 -3.5239183e-08 -2.9723799 0 Loop time of 2.37805 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97237626282 -2.97237989995 -2.97237989995 Force two-norm initial, final = 0.00421167 7.58279e-09 Force max component initial, final = 0.00405733 1.94842e-09 Final line search alpha, max atom move = 0.5 9.74208e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3069 | 2.3069 | 2.3069 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 0.79 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Other | | 0.05188 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343244 -2.9723706 -2.9723706 0.11343187 0.10967001 0.0476725 0.1829531 -2.9723706 0 343300 -2.9723707 -2.9723707 -0.0032703422 -0.00081030187 0.009079014 -0.018079739 -2.9723707 0 343400 -2.9723707 -2.9723707 0.0015399247 0.0016920984 0.0022926477 0.00063502803 -2.9723707 0 343500 -2.9723707 -2.9723707 -0.00026977452 -0.0004943117 -5.7550734e-05 -0.00025746112 -2.9723707 0 343599 -2.9723707 -2.9723707 -1.5914989e-06 -1.6884045e-06 -1.9128668e-06 -1.1732254e-06 -2.9723707 0 Loop time of 2.30934 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9723706465 -2.97237065801 -2.97237065801 Force two-norm initial, final = 0.000305271 1.00601e-07 Force max component initial, final = 0.000251853 1.88928e-08 Final line search alpha, max atom move = 0.5 9.44642e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2393 | 2.2393 | 2.2393 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.78 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Other | | 0.05149 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343599 -2.9725797 -2.9725797 -0.89670438 0.1562167 -0.15074998 -2.6955799 -2.9725797 0 343600 -2.9725798 -2.9725798 0.43153928 0.65039101 0.54424967 0.099977167 -2.9725798 0 343700 -2.9725826 -2.9725826 -0.083994028 -0.15220174 -0.041549544 -0.058230802 -2.9725826 0 343800 -2.9725827 -2.9725827 0.0037550398 0.037593796 0.016302409 -0.042631086 -2.9725827 0 343900 -2.9725827 -2.9725827 0.007759894 0.01203387 -0.0016868213 0.012932633 -2.9725827 0 344000 -2.9725827 -2.9725827 0.0052425874 0.0036130166 0.0041337377 0.0079810079 -2.9725827 0 344100 -2.9725827 -2.9725827 0.00069482224 0.00067718074 0.0006154674 0.00079181859 -2.9725827 0 344200 -2.9725827 -2.9725827 2.6733746e-06 2.4220509e-06 2.3844739e-06 3.213599e-06 -2.9725827 0 344300 -2.9725827 -2.9725827 3.3540889e-06 2.5140905e-06 2.8712895e-06 4.6768867e-06 -2.9725827 0 344303 -2.9725827 -2.9725827 1.2828019e-08 6.6737937e-08 7.8435487e-08 -1.0668937e-07 -2.9725827 0 Loop time of 4.72438 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97257966809 -2.97258269074 -2.97258269074 Force two-norm initial, final = 0.00383129 4.92463e-10 Force max component initial, final = 0.00371077 1.46869e-10 Final line search alpha, max atom move = 0.5 7.34347e-11 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5813 | 4.5813 | 4.5813 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036626 | 0.036626 | 0.036626 | 0.0 | 0.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.1055 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344303 -2.9730056 -2.9730056 -1.6340419 0.61449278 -0.24210644 -5.274512 -2.9730056 0 344400 -2.9730177 -2.9730177 -0.047913735 0.13427891 -0.084954093 -0.19306602 -2.9730177 0 344500 -2.9730179 -2.9730179 0.0054184846 0.0014646128 0.017745682 -0.0029548405 -2.9730179 0 344600 -2.9730179 -2.9730179 0.018529552 0.033098218 0.019464118 0.0030263186 -2.9730179 0 344700 -2.9730179 -2.9730179 -4.3184235e-05 -6.9861644e-05 0.00071195983 -0.00077165089 -2.9730179 0 344800 -2.9730179 -2.9730179 0.00028224431 0.00084990286 0.00082081751 -0.00082398743 -2.9730179 0 344900 -2.9730179 -2.9730179 1.6969537e-06 2.2849739e-06 2.1544826e-06 6.5140446e-07 -2.9730179 0 344941 -2.9730179 -2.9730179 3.2688133e-06 1.8762176e-06 3.4274285e-06 4.5027937e-06 -2.9730179 0 Loop time of 4.27251 on 1 procs for 638 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 = -2.97300561945 -2.97301788846 -2.97301788846 Force two-norm initial, final = 0.0075412 8.2277e-09 Force max component initial, final = 0.00726043 6.19816e-09 Final line search alpha, max atom move = 1 6.19816e-09 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1414 | 4.1414 | 4.1414 | 0.0 | 96.93 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.05 Comm | 0.033201 | 0.033201 | 0.033201 | 0.0 | 0.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.09496 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344941 -2.9736514 -2.9736514 -2.4993084 0.77585068 -0.39441059 -7.8793652 -2.9736514 0 345000 -2.9736785 -2.9736785 -0.11976763 0.20884753 0.096072896 -0.66422332 -2.9736785 0 345100 -2.9736793 -2.9736793 0.058897948 0.030213272 0.040737651 0.10574292 -2.9736793 0 345200 -2.9736793 -2.9736793 -0.00078909694 0.0040891643 -0.0022418207 -0.0042146344 -2.9736793 0 345300 -2.9736793 -2.9736793 0.0011866632 0.0027978318 0.0013820039 -0.00061984618 -2.9736793 0 345400 -2.9736793 -2.9736793 0.00014800143 0.00037709766 0.0001543583 -8.7451662e-05 -2.9736793 0 345500 -2.9736793 -2.9736793 4.5646275e-05 9.0456874e-05 1.6694901e-05 2.9787048e-05 -2.9736793 0 345600 -2.9736793 -2.9736793 3.2960715e-06 1.1203354e-05 -4.440265e-06 3.1251255e-06 -2.9736793 0 345659 -2.9736793 -2.9736793 -5.2882489e-07 -2.6503036e-07 -1.4466175e-06 1.2517321e-07 -2.9736793 0 Loop time of 4.68014 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97365136879 -2.97367931984 -2.97367931984 Force two-norm initial, final = 0.0112483 2.3307e-09 Force max component initial, final = 0.0108446 1.99064e-09 Final line search alpha, max atom move = 0.5 9.95322e-10 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5359 | 4.5359 | 4.5359 | 0.0 | 96.92 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.04 Comm | 0.036899 | 0.036899 | 0.036899 | 0.0 | 0.79 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1047 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345659 -2.9745225 -2.9745225 -3.3306887 0.93310543 -0.52678325 -10.398388 -2.9745225 0 345700 -2.9745698 -2.9745698 0.14250952 -0.19810217 0.33247882 0.2931519 -2.9745698 0 345800 -2.9745722 -2.9745722 -0.097057522 -0.049883099 -0.13463472 -0.10665475 -2.9745722 0 345900 -2.9745722 -2.9745722 0.011998281 0.0068842636 0.024618906 0.0044916724 -2.9745722 0 346000 -2.9745722 -2.9745722 -0.0019476729 -0.017578463 -0.011176707 0.022912151 -2.9745722 0 346100 -2.9745722 -2.9745722 -0.00096706307 0.0015239697 -0.0041859347 -0.00023922425 -2.9745722 0 346200 -2.9745722 -2.9745722 -0.00326954 0.0056625777 -0.010381745 -0.0050894528 -2.9745722 0 346300 -2.9745722 -2.9745722 0.00041327265 0.00055387134 0.00027933519 0.00040661143 -2.9745722 0 346368 -2.9745722 -2.9745722 -4.8459091e-07 -1.176511e-05 9.144178e-06 1.1671597e-06 -2.9745722 0 Loop time of 4.7304 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97452252461 -2.97457224585 -2.97457224585 Force two-norm initial, final = 0.0148352 5.0607e-08 Force max component initial, final = 0.0143086 1.61844e-08 Final line search alpha, max atom move = 0.5 8.09218e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5857 | 4.5857 | 4.5857 | 0.0 | 96.94 Neigh | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.04 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 0.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.1053 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346368 -2.9756243 -2.9756243 -4.1033891 1.1267962 -0.64149203 -12.795471 -2.9756243 0 346400 -2.9756972 -2.9756972 -0.10029905 -0.034164328 -0.20234621 -0.064386618 -2.9756972 0 346500 -2.9757012 -2.9757012 -0.014175106 -0.032162727 -0.007052581 -0.0033100111 -2.9757012 0 346600 -2.9757012 -2.9757012 -0.01837211 -0.017381932 -0.021943184 -0.015791213 -2.9757012 0 346700 -2.9757012 -2.9757012 0.0024584834 0.00361217 0.0031086073 0.00065467293 -2.9757012 0 346800 -2.9757012 -2.9757012 -8.1413646e-05 -7.0340961e-05 5.0381491e-05 -0.00022428147 -2.9757012 0 346900 -2.9757012 -2.9757012 3.3494249e-05 2.8892172e-05 3.9226129e-05 3.2364445e-05 -2.9757012 0 347000 -2.9757012 -2.9757012 -1.2913551e-07 7.5930389e-08 -3.45691e-07 -1.1764593e-07 -2.9757012 0 347072 -2.9757012 -2.9757012 -2.1107086e-08 -4.275696e-10 -4.0980112e-08 -2.1913576e-08 -2.9757012 0 Loop time of 4.67349 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97562425031 -2.97570120309 -2.97570120309 Force two-norm initial, final = 0.0182548 9.19501e-11 Force max component initial, final = 0.0176022 5.63577e-11 Final line search alpha, max atom move = 0.5 2.81788e-11 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5294 | 4.5294 | 4.5294 | 0.0 | 96.92 Neigh | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.05 Comm | 0.037346 | 0.037346 | 0.037346 | 0.0 | 0.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.1035 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347072 -2.9769559 -2.9769559 -4.8507583 1.214672 -0.75507938 -15.011867 -2.9769559 0 347100 -2.9770548 -2.9770548 -0.097809815 0.50862758 0.28673381 -1.0887908 -2.9770548 0 347200 -2.9770638 -2.9770638 0.053208587 -0.46997595 0.71358542 -0.083983714 -2.9770638 0 347300 -2.9770646 -2.9770646 0.048294622 -0.0036768661 0.030500509 0.11806022 -2.9770646 0 347400 -2.9770646 -2.9770646 0.03196329 0.049725854 0.0017754191 0.044388597 -2.9770646 0 347500 -2.9770646 -2.9770646 0.010990057 -0.0093352516 0.013598027 0.028707395 -2.9770646 0 347600 -2.9770647 -2.9770647 0.0099772623 0.010993264 0.0044636388 0.014474884 -2.9770647 0 347700 -2.9770647 -2.9770647 0.00022453381 0.00023660542 0.00031815496 0.00011884104 -2.9770647 0 347783 -2.9770647 -2.9770647 2.4227427e-06 5.8623672e-06 3.8648656e-06 -2.4590047e-06 -2.9770647 0 Loop time of 4.77642 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97695592759 -2.97706465634 -2.97706465634 Force two-norm initial, final = 0.0214091 2.33837e-08 Force max component initial, final = 0.0206443 8.05821e-09 Final line search alpha, max atom move = 0.5 4.0291e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.631 | 4.631 | 4.631 | 0.0 | 96.95 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 0.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.1056 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347783 -2.9785097 -2.9785097 -5.4305476 1.2822726 -0.80072991 -16.773185 -2.9785097 0 347800 -2.9786234 -2.9786234 0.7705209 1.2198179 1.7876861 -0.69594126 -2.9786234 0 347900 -2.9786489 -2.9786489 0.064435464 0.37542893 -0.45173519 0.26961266 -2.9786489 0 348000 -2.9786497 -2.9786497 0.04513371 0.0091417432 0.00078391712 0.12547547 -2.9786497 0 348100 -2.9786498 -2.9786498 0.012180619 -0.015842637 0.026686675 0.025697818 -2.9786498 0 348200 -2.9786498 -2.9786498 -0.0030595095 0.0047760576 0.0055585228 -0.019513109 -2.9786498 0 348300 -2.9786498 -2.9786498 -0.00044291404 -0.00072999514 -0.00078938728 0.0001906403 -2.9786498 0 348400 -2.9786498 -2.9786498 0.00056412791 0.00067645759 0.00065773285 0.00035819328 -2.9786498 0 348477 -2.9786498 -2.9786498 -6.6271121e-05 -5.2115801e-05 -5.4487413e-05 -9.2210149e-05 -2.9786498 0 Loop time of 4.68439 on 1 procs for 694 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 = -2.97850971304 -2.97864978315 -2.97864978315 Force two-norm initial, final = 0.0239285 1.68293e-07 Force max component initial, final = 0.0230572 1.2676e-07 Final line search alpha, max atom move = 1 1.2676e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5433 | 4.5433 | 4.5433 | 0.0 | 96.99 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.05 Comm | 0.03519 | 0.03519 | 0.03519 | 0.0 | 0.75 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.02 Other | | 0.1029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348477 -2.9802481 -2.9802481 -6.0335584 1.0893293 -0.8810677 -18.308937 -2.9802481 0 348500 -2.9803894 -2.9803894 0.5552539 2.8548562 -2.8459275 1.656833 -2.9803894 0 348600 -2.9804159 -2.9804159 -0.14635037 -0.48781076 -0.12469128 0.17345093 -2.9804159 0 348700 -2.980417 -2.980417 -0.025672145 -0.080967436 -0.060283713 0.064234713 -2.980417 0 348800 -2.980417 -2.980417 -0.015364925 -0.021906146 -0.067510201 0.043321573 -2.980417 0 348900 -2.980417 -2.980417 0.0075073321 0.0059840983 0.011922435 0.0046154627 -2.980417 0 349000 -2.980417 -2.980417 1.7894059e-05 0.00025438257 0.00060045505 -0.00080115544 -2.980417 0 349100 -2.980417 -2.980417 -0.00016330095 -5.2203804e-05 -0.00023723456 -0.00020046448 -2.980417 0 349180 -2.980417 -2.980417 -7.9952244e-07 -7.6311407e-07 -8.2401601e-07 -8.1143724e-07 -2.980417 0 Loop time of 4.68863 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98024806851 -2.98041701478 -2.98041701478 Force two-norm initial, final = 0.0260858 3.89017e-09 Force max component initial, final = 0.0251571 1.13175e-09 Final line search alpha, max atom move = 0.5 5.65874e-10 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5422 | 4.5422 | 4.5422 | 0.0 | 96.88 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.04 Comm | 0.037231 | 0.037231 | 0.037231 | 0.0 | 0.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1065 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 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 : 349180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349180 -2.9820996 -2.9820996 -6.2545258 0.84588375 -0.81194199 -18.797519 -2.9820996 0 349200 -2.9822474 -2.9822474 -0.84071955 0.40957573 -1.6330638 -1.2986705 -2.9822474 0 349300 -2.9822763 -2.9822763 -0.064080816 -0.66903001 0.18495021 0.29183735 -2.9822763 0 349400 -2.9822802 -2.9822802 0.075400805 0.22559672 0.095238721 -0.094633032 -2.9822802 0 349500 -2.9822804 -2.9822804 0.012009123 -0.03407032 0.061309767 0.0087879226 -2.9822804 0 349600 -2.9822805 -2.9822805 -0.0082201348 -0.013224071 -0.007090892 -0.0043454418 -2.9822805 0 349700 -2.9822805 -2.9822805 -0.0003569628 -0.00012722528 -0.00037998775 -0.00056367538 -2.9822805 0 349800 -2.9822805 -2.9822805 1.6035298e-05 -5.799863e-06 0.00014965357 -9.5747814e-05 -2.9822805 0 349886 -2.9822805 -2.9822805 -2.2406058e-09 1.4667691e-08 -7.9328536e-09 -1.3456655e-08 -2.9822805 0 Loop time of 4.6757 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98209960581 -2.98228051183 -2.98228051183 Force two-norm initial, final = 0.0267689 3.40271e-09 Force max component initial, final = 0.025816 7.35903e-10 Final line search alpha, max atom move = 0.5 3.67952e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5275 | 4.5275 | 4.5275 | 0.0 | 96.83 Neigh | 0.006072 | 0.006072 | 0.006072 | 0.0 | 0.13 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 0.79 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.1044 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349886 -2.9839207 -2.9839207 -6.082559 0.41304088 -0.69400558 -17.966712 -2.9839207 0 349900 -2.9840669 -2.9840669 -0.013555916 -1.0523788 0.85924747 0.15246361 -2.9840669 0 350000 -2.9840873 -2.9840873 -0.040547533 0.008845046 -0.041529878 -0.088957768 -2.9840873 0 350100 -2.9840874 -2.9840874 -0.0075047256 0.014200726 -0.076955492 0.04024059 -2.9840874 0 350200 -2.9840874 -2.9840874 0.027472494 0.022571287 0.029953289 0.029892906 -2.9840874 0 350300 -2.9840874 -2.9840874 0.02851515 0.024895447 0.023067107 0.037582896 -2.9840874 0 350400 -2.9840874 -2.9840874 0.0004315985 0.00032672675 0.00035630798 0.00061176077 -2.9840874 0 350500 -2.9840874 -2.9840874 7.8409398e-05 6.3733889e-05 5.7282676e-05 0.00011421163 -2.9840874 0 350577 -2.9840874 -2.9840874 -5.247398e-07 -5.6425464e-07 -5.6484545e-07 -4.451193e-07 -2.9840874 0 Loop time of 4.6106 on 1 procs for 691 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 = -2.98392069484 -2.98408744482 -2.98408744482 Force two-norm initial, final = 0.0255693 1.32246e-09 Force max component initial, final = 0.0246632 7.75067e-10 Final line search alpha, max atom move = 1 7.75067e-10 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4642 | 4.4642 | 4.4642 | 0.0 | 96.83 Neigh | 0.0067196 | 0.0067196 | 0.0067196 | 0.0 | 0.15 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.78 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.02 Other | | 0.1028 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350577 -2.985495 -2.985495 -5.1018168 -0.035907461 -0.27311072 -14.996432 -2.985495 0 350600 -2.985594 -2.985594 0.90085904 0.33330293 1.0437079 1.3255663 -2.985594 0 350700 -2.9856104 -2.9856104 -0.083752121 -0.30055425 -0.16971523 0.21901312 -2.9856104 0 350800 -2.9856116 -2.9856116 -0.01367558 -0.094419828 0.095506151 -0.042113062 -2.9856116 0 350900 -2.9856117 -2.9856117 -0.050842074 -0.01813455 -0.11996351 -0.014428157 -2.9856117 0 351000 -2.9856117 -2.9856117 -0.0037957082 -0.012447295 -0.0071229444 0.0081831152 -2.9856117 0 351100 -2.9856117 -2.9856117 -0.011188053 -0.018770352 -0.01377607 -0.0010177357 -2.9856117 0 351200 -2.9856117 -2.9856117 -0.006346386 -0.0076971494 -0.0056751715 -0.005666837 -2.9856117 0 351280 -2.9856117 -2.9856117 -0.00016726762 -0.0001141275 -5.4917382e-05 -0.00033275797 -2.9856117 0 Loop time of 4.68643 on 1 procs for 703 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 = -2.98549499755 -2.98561171305 -2.98561171305 Force two-norm initial, final = 0.0213406 6.49403e-07 Force max component initial, final = 0.0205766 4.56612e-07 Final line search alpha, max atom move = 1 4.56612e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5434 | 4.5434 | 4.5434 | 0.0 | 96.95 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.04 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 0.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.104 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 351280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351280 -2.9865401 -2.9865401 -3.4481594 -0.78432111 0.32192932 -9.8820865 -2.9865401 0 351300 -2.9865836 -2.9865836 -0.1938238 -0.01161243 -0.53395406 -0.035904891 -2.9865836 0 351400 -2.9865884 -2.9865884 0.030397881 0.061688417 0.0055730328 0.023932193 -2.9865884 0 351500 -2.9865885 -2.9865885 0.043674032 0.034937999 0.091460955 0.0046231415 -2.9865885 0 351600 -2.9865885 -2.9865885 0.0016918113 -0.0049812621 -0.00041611621 0.010472812 -2.9865885 0 351700 -2.9865885 -2.9865885 0.00039492248 0.00061406899 -0.00034329816 0.00091399659 -2.9865885 0 351800 -2.9865885 -2.9865885 -0.00016708229 -0.00034373627 -0.00010214196 -5.5368634e-05 -2.9865885 0 351900 -2.9865885 -2.9865885 -9.6834352e-06 2.5219932e-05 -4.6440959e-06 -4.9626142e-05 -2.9865885 0 351983 -2.9865885 -2.9865885 8.6399831e-09 2.8233873e-07 2.9214394e-07 -5.4856273e-07 -2.9865885 0 Loop time of 4.71224 on 1 procs for 703 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654012073 -2.98658851129 -2.98658851129 Force two-norm initial, final = 0.0140967 2.14088e-09 Force max component initial, final = 0.0135543 7.52453e-10 Final line search alpha, max atom move = 0.5 3.76226e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5681 | 4.5681 | 4.5681 | 0.0 | 96.94 Neigh | 0.0025477 | 0.0025477 | 0.0025477 | 0.0 | 0.05 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1039 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 351983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351983 -2.9868172 -2.9868172 -0.82308077 -1.321021 1.1553886 -2.3036099 -2.9868172 0 352000 -2.9868195 -2.9868195 -0.34009765 -0.40765863 -0.27366375 -0.33897056 -2.9868195 0 352100 -2.9868198 -2.9868198 0.00045935817 -0.0010790483 5.3788546e-05 0.0024033342 -2.9868198 0 352200 -2.9868198 -2.9868198 0.00095481059 0.0020891263 0.00049942547 0.00027587995 -2.9868198 0 352273 -2.9868198 -2.9868198 -3.4666928e-06 -7.1764166e-07 -2.2991224e-06 -7.3833144e-06 -2.9868198 0 Loop time of 1.90227 on 1 procs for 290 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 = -2.98681715853 -2.98681983377 -2.98681983377 Force two-norm initial, final = 0.00406869 1.51797e-08 Force max component initial, final = 0.00315892 1.01248e-08 Final line search alpha, max atom move = 1 1.01248e-08 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Other | | 0.04255 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352273 -2.9862772 -2.9862772 1.8747288 -1.871911 1.8260265 5.6700709 -2.9862772 0 352300 -2.9862915 -2.9862915 0.27186112 -0.30684515 0.13511463 0.98731386 -2.9862915 0 352400 -2.9862925 -2.9862925 0.015335322 -0.039187744 0.0021655936 0.083028116 -2.9862925 0 352500 -2.9862925 -2.9862925 0.011257869 0.01185349 0.0055250283 0.016395089 -2.9862925 0 352600 -2.9862925 -2.9862925 0.0082364026 0.0080716598 0.00733566 0.009301888 -2.9862925 0 352700 -2.9862925 -2.9862925 0.00068135721 0.0048223196 -0.00050013513 -0.0022781128 -2.9862925 0 352800 -2.9862925 -2.9862925 0.0016178055 0.00064430298 0.0010821182 0.0031269955 -2.9862925 0 352900 -2.9862925 -2.9862925 -0.0012509559 -0.0025796652 -0.0011761757 2.9733599e-06 -2.9862925 0 352994 -2.9862925 -2.9862925 4.7592015e-05 8.0211673e-05 -1.7610945e-05 8.0175318e-05 -2.9862925 0 Loop time of 4.8302 on 1 procs for 721 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 = -2.98627715216 -2.98629247974 -2.98629247974 Force two-norm initial, final = 0.00883373 2.64333e-07 Force max component initial, final = 0.00777492 1.10014e-07 Final line search alpha, max atom move = 1 1.10014e-07 Iterations, force evaluations = 721 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6803 | 4.6803 | 4.6803 | 0.0 | 96.90 Neigh | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 0.05 Comm | 0.037194 | 0.037194 | 0.037194 | 0.0 | 0.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1093 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352994 -2.9851209 -2.9851209 4.1079357 -2.3765791 2.4070852 12.293301 -2.9851209 0 353000 -2.9851675 -2.9851675 0.48105353 0.043805186 3.1480314 -1.748676 -2.9851675 0 353100 -2.9851877 -2.9851877 0.095667455 0.18294475 0.70990944 -0.60585183 -2.9851877 0 353200 -2.9851884 -2.9851884 0.078799251 0.027202689 0.094635058 0.11456001 -2.9851884 0 353300 -2.9851884 -2.9851884 -0.018689193 -0.019140383 -0.048846536 0.011919339 -2.9851884 0 353400 -2.9851884 -2.9851884 -0.011283978 -0.0048671693 -0.014226857 -0.014757907 -2.9851884 0 353500 -2.9851884 -2.9851884 0.0031057867 -0.0022322481 0.0027520194 0.0087975888 -2.9851884 0 353600 -2.9851884 -2.9851884 0.00089454656 0.0016707562 0.0049759285 -0.003963045 -2.9851884 0 353700 -2.9851884 -2.9851884 0.00051713571 0.00051494358 0.00052132994 0.00051513362 -2.9851884 0 353800 -2.9851884 -2.9851884 -5.0399745e-05 -1.4656393e-05 0.00015930279 -0.00029584564 -2.9851884 0 353900 -2.9851884 -2.9851884 -6.655219e-06 3.0003231e-07 1.5722361e-05 -3.5988051e-05 -2.9851884 0 354000 -2.9851884 -2.9851884 1.3672984e-07 9.3624403e-07 8.3486466e-07 -1.3609192e-06 -2.9851884 0 354051 -2.9851884 -2.9851884 -4.5555749e-11 -1.3092622e-09 1.6539779e-09 -4.8138291e-10 -2.9851884 0 Loop time of 7.02675 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98512093797 -2.98518842381 -2.98518842381 Force two-norm initial, final = 0.0181042 3.87967e-11 Force max component initial, final = 0.0168588 8.7112e-12 Final line search alpha, max atom move = 0.5 4.3556e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8083 | 6.8083 | 6.8083 | 0.0 | 96.89 Neigh | 0.0043571 | 0.0043571 | 0.0043571 | 0.0 | 0.06 Comm | 0.055092 | 0.055092 | 0.055092 | 0.0 | 0.78 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.02 Other | | 0.1577 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354051 -2.9836503 -2.9836503 5.5240093 -2.3896737 2.6315677 16.330134 -2.9836503 0 354100 -2.9837571 -2.9837571 -0.30273357 -0.58254969 0.18045612 -0.50610713 -2.9837571 0 354200 -2.9837633 -2.9837633 0.19215409 0.025853268 0.42602631 0.12458268 -2.9837633 0 354300 -2.9837641 -2.9837641 -0.0050224074 0.15198764 -0.15712099 -0.009933874 -2.9837641 0 354400 -2.9837644 -2.9837644 -0.077868838 -0.11578947 -0.036193498 -0.081623548 -2.9837644 0 354500 -2.9837645 -2.9837645 0.012444456 0.0094470026 0.013477649 0.014408717 -2.9837645 0 354597 -2.9837645 -2.9837645 -3.238023e-05 0.00028535172 8.4379842e-05 -0.00046687225 -2.9837645 0 Loop time of 3.61923 on 1 procs for 546 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 = -2.98365033835 -2.98376449458 -2.98376449458 Force two-norm initial, final = 0.0237446 8.24688e-07 Force max component initial, final = 0.0224005 6.40378e-07 Final line search alpha, max atom move = 1 6.40378e-07 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5057 | 3.5057 | 3.5057 | 0.0 | 96.86 Neigh | 0.0060489 | 0.0060489 | 0.0060489 | 0.0 | 0.17 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.76 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.02 Other | | 0.07912 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354597 -2.9826928 -2.9826928 3.9474464 0.86536656 -0.49381605 11.470789 -2.9826928 0 354600 -2.9826998 -2.9826998 5.3535234 2.0660392 2.8897008 11.10483 -2.9826998 0 354700 -2.9827476 -2.9827476 -0.27795344 -0.50899485 -0.40150902 0.07664355 -2.9827476 0 354800 -2.9827493 -2.9827493 -0.062818015 -0.16111019 0.072459924 -0.099803783 -2.9827493 0 354900 -2.9827496 -2.9827496 0.10151053 0.10413288 0.11126999 0.089128714 -2.9827496 0 355000 -2.9827496 -2.9827496 0.0028692407 0.0062731472 0.0030425842 -0.00070800932 -2.9827496 0 355100 -2.9827496 -2.9827496 0.0043072413 0.0020537165 -0.0062040068 0.017072014 -2.9827496 0 355200 -2.9827496 -2.9827496 -0.00013769422 -0.00012310747 -0.00020871862 -8.1256568e-05 -2.9827496 0 355300 -2.9827496 -2.9827496 -3.9625603e-06 1.9489596e-06 -1.1301057e-06 -1.2706535e-05 -2.9827496 0 355303 -2.9827496 -2.9827496 -7.9209641e-09 -1.1931873e-07 1.5975077e-07 -6.4194925e-08 -2.9827496 0 Loop time of 4.62623 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98269277081 -2.982749626 -2.982749626 Force two-norm initial, final = 0.0163755 1.24198e-08 Force max component initial, final = 0.0157401 2.73189e-09 Final line search alpha, max atom move = 0.5 1.36594e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4838 | 4.4838 | 4.4838 | 0.0 | 96.92 Neigh | 0.0046825 | 0.0046825 | 0.0046825 | 0.0 | 0.10 Comm | 0.03565 | 0.03565 | 0.03565 | 0.0 | 0.77 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.1012 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355303 -2.9810237 -2.9810237 6.3929183 -2.0684961 2.1675636 19.079687 -2.9810237 0 355400 -2.9811681 -2.9811681 -0.29674987 -0.54314063 -0.049391677 -0.29771729 -2.9811681 0 355500 -2.9811702 -2.9811702 0.018851074 0.03458143 0.015512702 0.0064590893 -2.9811702 0 355600 -2.9811702 -2.9811702 0.00055543521 -0.030152578 -0.0044521524 0.036271036 -2.9811702 0 355700 -2.9811702 -2.9811702 -0.00022197111 -0.00019730569 0.00021330868 -0.00068191633 -2.9811702 0 355800 -2.9811702 -2.9811702 0.00010069221 5.0051806e-05 1.8436797e-05 0.00023358804 -2.9811702 0 355900 -2.9811702 -2.9811702 -1.3517493e-05 -7.4884756e-06 -1.3273392e-05 -1.9790611e-05 -2.9811702 0 356000 -2.9811702 -2.9811702 3.0164658e-07 3.0442575e-07 2.850591e-07 3.154549e-07 -2.9811702 0 356009 -2.9811702 -2.9811702 5.1272395e-10 -1.851396e-09 4.3666435e-09 -9.7707561e-10 -2.9811702 0 Loop time of 4.70639 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98102370739 -2.98117020306 -2.98117020306 Force two-norm initial, final = 0.0274227 1.00183e-10 Force max component initial, final = 0.0261876 2.28094e-11 Final line search alpha, max atom move = 0.5 1.14047e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5557 | 4.5557 | 4.5557 | 0.0 | 96.80 Neigh | 0.0068965 | 0.0068965 | 0.0068965 | 0.0 | 0.15 Comm | 0.037118 | 0.037118 | 0.037118 | 0.0 | 0.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.1058 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356009 -2.9795707 -2.9795707 5.8584671 -2.1074408 1.9479973 17.734845 -2.9795707 0 356100 -2.9796978 -2.9796978 -0.016603538 -0.12687379 -0.24940873 0.32647191 -2.9796978 0 356200 -2.9796991 -2.9796991 0.014570538 -0.016443444 0.0075894978 0.052565561 -2.9796991 0 356300 -2.9796991 -2.9796991 0.016939403 0.0086245061 0.010327608 0.031866096 -2.9796991 0 356400 -2.9796991 -2.9796991 0.0033543977 0.012185036 0.010069035 -0.012190878 -2.9796991 0 356500 -2.9796991 -2.9796991 -0.0032335072 -0.0040102239 -0.005335827 -0.00035447072 -2.9796991 0 356600 -2.9796991 -2.9796991 0.00076722454 0.00088157388 0.00049696683 0.0009231329 -2.9796991 0 356700 -2.9796991 -2.9796991 -4.6187234e-05 1.4990406e-05 -2.9760158e-05 -0.00012379195 -2.9796991 0 356713 -2.9796991 -2.9796991 1.4006932e-07 -1.1162132e-06 2.950711e-06 -1.4142898e-06 -2.9796991 0 Loop time of 4.7489 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97957073354 -2.9796990953 -2.9796990953 Force two-norm initial, final = 0.0255252 7.39217e-09 Force max component initial, final = 0.0243517 4.05295e-09 Final line search alpha, max atom move = 0.5 2.02647e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5976 | 4.5976 | 4.5976 | 0.0 | 96.81 Neigh | 0.0063026 | 0.0063026 | 0.0063026 | 0.0 | 0.13 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 0.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1067 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356713 -2.9783094 -2.9783094 5.2345684 -1.7653187 1.6787697 15.790254 -2.9783094 0 356800 -2.97841 -2.97841 -0.053431019 -0.12726495 -0.048167598 0.015139488 -2.97841 0 356900 -2.9784102 -2.9784102 -0.025837511 -0.010918451 -0.029907319 -0.036686765 -2.9784102 0 357000 -2.9784102 -2.9784102 -0.0027157106 0.017327228 0.018724373 -0.044198733 -2.9784102 0 357100 -2.9784102 -2.9784102 0.00025634367 0.00038961416 0.00013764017 0.00024177669 -2.9784102 0 357200 -2.9784102 -2.9784102 -5.4234005e-05 -9.4949218e-05 -0.00018968726 0.00012193446 -2.9784102 0 357232 -2.9784102 -2.9784102 -4.8187046e-05 5.2690496e-05 -0.00018048164 -1.6769995e-05 -2.9784102 0 Loop time of 3.42964 on 1 procs for 519 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 = -2.97830936675 -2.97841022376 -2.97841022376 Force two-norm initial, final = 0.0226874 2.60053e-07 Force max component initial, final = 0.0216899 2.47992e-07 Final line search alpha, max atom move = 1 2.47992e-07 Iterations, force evaluations = 519 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3189 | 3.3189 | 3.3189 | 0.0 | 96.77 Neigh | 0.0061207 | 0.0061207 | 0.0061207 | 0.0 | 0.18 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 0.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.02 Other | | 0.07693 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357232 -2.977269 -2.977269 4.3145049 -1.5566715 1.3370209 13.163165 -2.977269 0 357300 -2.9773393 -2.9773393 0.10174805 -0.17560008 -0.35065304 0.83149728 -2.9773393 0 357400 -2.9773398 -2.9773398 -0.0019659656 -0.077190344 -0.077639732 0.14893218 -2.9773398 0 357500 -2.9773399 -2.9773399 -0.0047329653 -0.045234403 0.0069488388 0.024086668 -2.9773399 0 357600 -2.9773399 -2.9773399 -0.0086755167 -0.0032801878 -0.0034339934 -0.019312369 -2.9773399 0 357700 -2.9773399 -2.9773399 -0.00076595036 -0.0013936543 -0.0012228497 0.00031865292 -2.9773399 0 357800 -2.9773399 -2.9773399 0.00022358706 2.2265827e-05 9.443646e-06 0.00063905169 -2.9773399 0 357900 -2.9773399 -2.9773399 2.0817066e-05 2.5182277e-05 2.68016e-05 1.0467321e-05 -2.9773399 0 358000 -2.9773399 -2.9773399 -8.7876139e-07 -2.2066338e-06 -1.1636125e-06 7.3396211e-07 -2.9773399 0 358100 -2.9773399 -2.9773399 -4.9826265e-07 8.4830539e-07 -1.8236171e-07 -2.1607316e-06 -2.9773399 0 358200 -2.9773399 -2.9773399 3.6328035e-08 3.6615292e-08 4.0242671e-08 3.2126141e-08 -2.9773399 0 358233 -2.9773399 -2.9773399 3.1549619e-08 2.3580997e-08 3.0711711e-08 4.035615e-08 -2.9773399 0 Loop time of 6.71586 on 1 procs for 1001 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 = -2.97726903959 -2.97733987224 -2.97733987224 Force two-norm initial, final = 0.0189137 7.69374e-11 Force max component initial, final = 0.0180877 5.5453e-11 Final line search alpha, max atom move = 1 5.5453e-11 Iterations, force evaluations = 1001 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.512 | 6.512 | 6.512 | 0.0 | 96.96 Neigh | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.05 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.77 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.1472 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358233 -2.9764594 -2.9764594 3.361043 -1.2505205 1.03277 10.30088 -2.9764594 0 358300 -2.9765027 -2.9765027 -0.0026869075 -0.039695268 -0.21467089 0.24630543 -2.9765027 0 358400 -2.9765031 -2.9765031 -0.0067206845 -0.021054405 0.0001810317 0.00071131959 -2.9765031 0 358500 -2.9765032 -2.9765032 -0.003649818 -0.0026155171 0.0088469703 -0.017180907 -2.9765032 0 358600 -2.9765032 -2.9765032 -0.00076360531 -0.00041048137 0.0037451887 -0.0056255233 -2.9765032 0 358700 -2.9765032 -2.9765032 0.00040057642 -0.0010429299 -0.0015529518 0.003797611 -2.9765032 0 358800 -2.9765032 -2.9765032 -0.00020859888 0.002165879 -0.00019978984 -0.0025918858 -2.9765032 0 358900 -2.9765032 -2.9765032 4.5530489e-05 -0.00051372556 -0.00045516364 0.0011054807 -2.9765032 0 359000 -2.9765032 -2.9765032 0.00011574676 -9.3283555e-05 0.00032048787 0.00012003595 -2.9765032 0 359100 -2.9765032 -2.9765032 5.08999e-06 6.6604374e-05 -1.1918922e-05 -3.9415482e-05 -2.9765032 0 359200 -2.9765032 -2.9765032 -1.7502005e-05 -9.6525521e-06 -2.9898642e-05 -1.295482e-05 -2.9765032 0 359300 -2.9765032 -2.9765032 1.8188641e-07 -9.2861024e-08 3.7273957e-07 2.6578069e-07 -2.9765032 0 359400 -2.9765032 -2.9765032 9.3725703e-09 2.0832095e-08 1.4150246e-08 -6.8646301e-09 -2.9765032 0 359500 -2.9765032 -2.9765032 7.058911e-10 1.289895e-09 -1.1603741e-09 1.9881525e-09 -2.9765032 0 359600 -2.9765032 -2.9765032 -2.4322887e-11 1.3475041e-11 -6.6050017e-11 -2.0393687e-11 -2.9765032 0 359640 -2.9765032 -2.9765032 2.64799e-11 2.4652339e-11 1.0351443e-10 -4.8727067e-11 -2.9765032 0 Loop time of 9.25533 on 1 procs for 1407 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 = -2.97645939298 -2.97650318144 -2.97650318144 Force two-norm initial, final = 0.0148016 1.62719e-13 Force max component initial, final = 0.0141589 1.42315e-13 Final line search alpha, max atom move = 1 1.42315e-13 Iterations, force evaluations = 1407 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9691 | 8.9691 | 8.9691 | 0.0 | 96.91 Neigh | 0.0056219 | 0.0056219 | 0.0056219 | 0.0 | 0.06 Comm | 0.072785 | 0.072785 | 0.072785 | 0.0 | 0.79 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.2061 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359640 -2.9758811 -2.9758811 2.3933974 -0.90273041 0.72496295 7.3579598 -2.9758811 0 359700 -2.9759034 -2.9759034 0.025115982 0.043853188 0.0074385306 0.024056226 -2.9759034 0 359800 -2.9759037 -2.9759037 0.00204442 -0.0009367484 0.00077678115 0.0062932272 -2.9759037 0 359900 -2.9759037 -2.9759037 -0.00089435203 -0.0018319989 -0.0028281171 0.0019770599 -2.9759037 0 360000 -2.9759037 -2.9759037 0.00016731097 0.00049994417 -0.00032524296 0.00032723169 -2.9759037 0 360016 -2.9759037 -2.9759037 -4.5274488e-05 -6.3471566e-06 -9.8923427e-05 -3.0552881e-05 -2.9759037 0 Loop time of 2.49231 on 1 procs for 376 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97588114525 -2.97590368188 -2.97590368188 Force two-norm initial, final = 0.0105714 1.70198e-07 Force max component initial, final = 0.0101162 1.36028e-07 Final line search alpha, max atom move = 0.5 6.80142e-08 Iterations, force evaluations = 376 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4144 | 2.4144 | 2.4144 | 0.0 | 96.87 Neigh | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 0.10 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 0.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.0551 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 360016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360016 -2.9755337 -2.9755337 1.4531489 -0.54905556 0.46437702 4.4441253 -2.9755337 0 360100 -2.9755419 -2.9755419 0.069178008 0.16749984 0.10748887 -0.067454691 -2.9755419 0 360200 -2.975542 -2.975542 -5.5046048e-05 0.0012506716 -0.0016596417 0.00024383196 -2.975542 0 360300 -2.975542 -2.975542 -0.00024258455 -0.00063317553 -0.00010558666 1.1008546e-05 -2.975542 0 360394 -2.975542 -2.975542 -1.0638665e-06 -5.7296979e-06 1.7723018e-06 7.6579651e-07 -2.975542 0 Loop time of 2.48224 on 1 procs for 378 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97553365372 -2.97554195792 -2.97554195792 Force two-norm initial, final = 0.00638717 1.07111e-08 Force max component initial, final = 0.00611116 7.87992e-09 Final line search alpha, max atom move = 0.5 3.93996e-09 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4068 | 2.4068 | 2.4068 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 0.79 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.05535 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360394 -2.9754151 -2.9754151 0.51564096 -0.14340944 0.1507447 1.5395876 -2.9754151 0 360400 -2.9754158 -2.9754158 0.31047973 0.20381175 0.5851745 0.14245294 -2.9754158 0 360500 -2.9754162 -2.9754162 -0.0099826959 -0.027683515 -0.00076196131 -0.0015026113 -2.9754162 0 360600 -2.9754162 -2.9754162 1.7212729e-05 7.5228278e-05 0.00019924144 -0.00022283153 -2.9754162 0 360700 -2.9754162 -2.9754162 6.3766883e-06 4.8779199e-06 6.6041843e-06 7.6479606e-06 -2.9754162 0 360800 -2.9754162 -2.9754162 -6.8904427e-07 -1.164659e-06 -8.9500101e-07 -7.4727614e-09 -2.9754162 0 360900 -2.9754162 -2.9754162 8.0461633e-07 -4.6173602e-08 3.1373191e-07 2.1462907e-06 -2.9754162 0 361000 -2.9754162 -2.9754162 4.8328316e-09 8.5123505e-09 8.0041234e-09 -2.0179793e-09 -2.9754162 0 361100 -2.9754162 -2.9754162 1.6290644e-10 2.6934929e-10 9.8844696e-10 -7.6907692e-10 -2.9754162 0 361150 -2.9754162 -2.9754162 9.6630454e-11 -8.639665e-11 1.1227349e-10 2.6401452e-10 -2.9754162 0 Loop time of 5.02357 on 1 procs for 756 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 = -2.97541513245 -2.97541615312 -2.97541615312 Force two-norm initial, final = 0.00220542 4.29913e-13 Force max component initial, final = 0.00211733 3.63089e-13 Final line search alpha, max atom move = 1 3.63089e-13 Iterations, force evaluations = 756 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8729 | 4.8729 | 4.8729 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.77 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.1111 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361150 -2.9755243 -2.9755243 -0.39753356 0.19071787 -0.12372173 -1.2595968 -2.9755243 0 361200 -2.975525 -2.975525 0.0038125795 -0.1137182 0.15199851 -0.026842572 -2.975525 0 361300 -2.975525 -2.975525 0.00075620448 0.0012261561 -0.0010161448 0.0020586022 -2.975525 0 361400 -2.975525 -2.975525 0.00025105935 0.000569248 0.000245085 -6.1154935e-05 -2.975525 0 361500 -2.975525 -2.975525 1.4803436e-05 7.6523282e-06 1.6669693e-05 2.0088287e-05 -2.975525 0 361505 -2.975525 -2.975525 -1.1000541e-09 -6.6277777e-09 1.4761148e-08 -1.1433532e-08 -2.975525 0 Loop time of 2.42207 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97552428741 -2.97552498964 -2.97552498964 Force two-norm initial, final = 0.00181699 1.95071e-09 Force max component initial, final = 0.00173234 4.34747e-10 Final line search alpha, max atom move = 0.5 2.17373e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3492 | 2.3492 | 2.3492 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.02 Other | | 0.05369 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361505 -2.9758628 -2.9758628 -1.3425283 0.47618627 -0.40585109 -4.0979201 -2.9758628 0 361600 -2.97587 -2.97587 0.028250163 0.0049512291 0.060384087 0.019415172 -2.97587 0 361700 -2.97587 -2.97587 0.0063012761 0.0096221929 0.0039254661 0.0053561695 -2.97587 0 361800 -2.9758701 -2.9758701 0.0084339113 0.0030082385 0.020396351 0.0018971443 -2.9758701 0 361900 -2.9758701 -2.9758701 -0.0027252053 -0.0028061198 -0.0015917683 -0.0037777279 -2.9758701 0 361993 -2.9758701 -2.9758701 -1.3755319e-05 -5.1628261e-05 -7.1910037e-05 8.227234e-05 -2.9758701 0 Loop time of 3.18756 on 1 procs for 488 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97586278518 -2.97587005323 -2.97587005323 Force two-norm initial, final = 0.00587591 4.36855e-07 Force max component initial, final = 0.00563575 1.13147e-07 Final line search alpha, max atom move = 0.5 5.65735e-08 Iterations, force evaluations = 488 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0914 | 3.0914 | 3.0914 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.02 Other | | 0.0709 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361993 -2.9764314 -2.9764314 -2.2060863 0.7879787 -0.68601942 -6.7202181 -2.9764314 0 362000 -2.9764452 -2.9764452 0.21661645 0.39609719 -0.11458421 0.36833638 -2.9764452 0 362100 -2.9764514 -2.9764514 -0.0090650822 0.0082239516 0.022211265 -0.057630463 -2.9764514 0 362200 -2.9764516 -2.9764516 0.13006564 0.15332957 0.13051945 0.1063479 -2.9764516 0 362300 -2.9764516 -2.9764516 0.025950313 0.025749425 0.019828281 0.032273233 -2.9764516 0 362400 -2.9764516 -2.9764516 -0.00077377061 -0.003544791 0.019036419 -0.01781294 -2.9764516 0 362500 -2.9764516 -2.9764516 0.00046021821 0.00019450729 0.0004617477 0.00072439964 -2.9764516 0 362600 -2.9764516 -2.9764516 -0.00055398664 -0.0011244681 -0.00064764965 0.00011015785 -2.9764516 0 362700 -2.9764516 -2.9764516 -7.4305994e-05 -0.00010578306 -4.8015953e-05 -6.9118967e-05 -2.9764516 0 362721 -2.9764516 -2.9764516 -2.3415072e-06 -1.3787368e-05 1.7862066e-05 -1.109922e-05 -2.9764516 0 Loop time of 4.75138 on 1 procs for 728 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97643135286 -2.97645164087 -2.97645164087 Force two-norm initial, final = 0.00964685 4.404e-08 Force max component initial, final = 0.00924116 2.45588e-08 Final line search alpha, max atom move = 0.5 1.22794e-08 Iterations, force evaluations = 728 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6048 | 4.6048 | 4.6048 | 0.0 | 96.92 Neigh | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.05 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 0.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1059 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 362721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362721 -2.9772314 -2.9772314 -2.9471541 1.1134221 -0.84152349 -9.1133609 -2.9772314 0 362800 -2.9772693 -2.9772693 -0.051485736 -0.21608882 -0.096757416 0.15838902 -2.9772693 0 362900 -2.9772702 -2.9772702 -0.061910272 -0.13905818 -0.0033034604 -0.043369176 -2.9772702 0 363000 -2.9772702 -2.9772702 -0.0083563189 0.0032545847 -0.01372493 -0.014598611 -2.9772702 0 363100 -2.9772702 -2.9772702 0.0036522323 0.0033349755 0.0003226215 0.0072990998 -2.9772702 0 363200 -2.9772702 -2.9772702 0.0038006284 0.0086114397 0.00059038101 0.0022000644 -2.9772702 0 363300 -2.9772702 -2.9772702 -4.6524476e-05 0.00035227109 -0.0002967394 -0.00019510511 -2.9772702 0 363400 -2.9772702 -2.9772702 -5.9990838e-05 -2.8267738e-05 -8.9581576e-05 -6.21232e-05 -2.9772702 0 363431 -2.9772702 -2.9772702 7.6596994e-09 -4.4615833e-08 4.5301913e-08 2.2293018e-08 -2.9772702 0 Loop time of 4.72251 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97723140742 -2.97727022468 -2.97727022468 Force two-norm initial, final = 0.0130906 6.37811e-09 Force max component initial, final = 0.0125299 1.28342e-09 Final line search alpha, max atom move = 0.5 6.41712e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5766 | 4.5766 | 4.5766 | 0.0 | 96.91 Neigh | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.05 Comm | 0.036815 | 0.036815 | 0.036815 | 0.0 | 0.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.1057 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 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 : 363431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363431 -2.9782595 -2.9782595 -3.8199012 1.3441419 -1.1070132 -11.696832 -2.9782595 0 363500 -2.9783188 -2.9783188 -0.31872601 0.0045319169 -0.84653367 -0.11417627 -2.9783188 0 363600 -2.9783226 -2.9783226 -0.030948776 -0.16844557 0.076433638 -0.00083439748 -2.9783226 0 363700 -2.9783228 -2.9783228 0.029215422 -0.0064620623 -0.010470165 0.10457849 -2.9783228 0 363800 -2.9783229 -2.9783229 0.0011778308 0.0033529696 0.0031036926 -0.0029231699 -2.9783229 0 363900 -2.9783229 -2.9783229 -0.00098225046 -0.0013044691 0.00045013746 -0.0020924198 -2.9783229 0 364000 -2.9783229 -2.9783229 0.00083211479 0.002238213 0.0012690064 -0.0010108751 -2.9783229 0 364100 -2.9783229 -2.9783229 1.5291881e-05 2.0364153e-05 1.318471e-05 1.2326779e-05 -2.9783229 0 364135 -2.9783229 -2.9783229 1.7534852e-07 7.8376089e-07 7.8185694e-07 -1.0395723e-06 -2.9783229 0 Loop time of 4.72496 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9782594983 -2.9783228869 -2.9783228869 Force two-norm initial, final = 0.0167725 2.74642e-09 Force max component initial, final = 0.0160781 1.42898e-09 Final line search alpha, max atom move = 0.5 7.14492e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5797 | 4.5797 | 4.5797 | 0.0 | 96.93 Neigh | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.04 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1057 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 364135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364135 -2.979508 -2.979508 -4.4530803 1.5691763 -1.3435795 -13.584838 -2.979508 0 364200 -2.979592 -2.979592 0.47054422 0.52706716 0.020130505 0.86443499 -2.979592 0 364300 -2.9795966 -2.9795966 0.55777977 0.5771318 0.35695388 0.73925362 -2.9795966 0 364400 -2.9795972 -2.9795972 0.056570842 0.023843248 0.051486964 0.094382314 -2.9795972 0 364500 -2.9795972 -2.9795972 0.004963783 0.005214269 0.0023118776 0.0073652023 -2.9795972 0 364600 -2.9795973 -2.9795973 -0.0013264913 9.1947518e-05 -0.00016556462 -0.0039058568 -2.9795973 0 364700 -2.9795973 -2.9795973 -0.00019902383 -0.00025149366 -0.00013431972 -0.00021125811 -2.9795973 0 364800 -2.9795973 -2.9795973 -3.4263642e-06 3.9019173e-07 -1.1011667e-05 3.4238264e-07 -2.9795973 0 364841 -2.9795973 -2.9795973 3.7110726e-09 2.2739712e-08 -6.917942e-08 5.7572927e-08 -2.9795973 0 Loop time of 4.90472 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950803792 -2.97959726296 -2.97959726296 Force two-norm initial, final = 0.0195097 6.82738e-09 Force max component initial, final = 0.0186676 1.24757e-09 Final line search alpha, max atom move = 0.5 6.23785e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7571 | 4.7571 | 4.7571 | 0.0 | 96.99 Neigh | 0.002583 | 0.002583 | 0.002583 | 0.0 | 0.05 Comm | 0.03776 | 0.03776 | 0.03776 | 0.0 | 0.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1063 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 364841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364841 -2.9809424 -2.9809424 -5.0460423 1.6932517 -1.6266676 -15.204711 -2.9809424 0 364900 -2.9810497 -2.9810497 0.069392495 -0.80416351 0.74431715 0.26802384 -2.9810497 0 365000 -2.9810556 -2.9810556 -0.1870902 -0.6537457 0.024978818 0.067496268 -2.9810556 0 365100 -2.9810564 -2.9810564 0.081697907 0.015813344 0.084796918 0.14448346 -2.9810564 0 365200 -2.9810565 -2.9810565 0.00079527007 0.031411853 -0.015254769 -0.013771273 -2.9810565 0 365300 -2.9810565 -2.9810565 0.032442624 0.056859824 0.02891996 0.011548087 -2.9810565 0 365400 -2.9810565 -2.9810565 0.0035836551 -0.0018538934 0.010770089 0.0018347696 -2.9810565 0 365500 -2.9810565 -2.9810565 9.560712e-05 0.00012664796 0.00015726831 2.9050942e-06 -2.9810565 0 365557 -2.9810565 -2.9810565 5.4266653e-05 0.00012158925 -4.8047468e-06 4.6015455e-05 -2.9810565 0 Loop time of 4.7671 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98094240727 -2.98105648123 -2.98105648123 Force two-norm initial, final = 0.0218473 1.94477e-07 Force max component initial, final = 0.0208864 1.66945e-07 Final line search alpha, max atom move = 0.5 8.34724e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6182 | 4.6182 | 4.6182 | 0.0 | 96.88 Neigh | 0.0040832 | 0.0040832 | 0.0040832 | 0.0 | 0.09 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.1067 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365557 -2.9825001 -2.9825001 -5.3560862 1.7641851 -1.7969262 -16.035518 -2.9825001 0 365600 -2.9826217 -2.9826217 -0.17833822 -0.46629182 0.50784656 -0.5765694 -2.9826217 0 365700 -2.9826297 -2.9826297 0.23988821 0.1165243 0.27578588 0.32735446 -2.9826297 0 365800 -2.9826302 -2.9826302 0.052697975 0.083487842 0.014955339 0.059650745 -2.9826302 0 365900 -2.9826303 -2.9826303 0.03628761 0.045611774 0.046389235 0.016861822 -2.9826303 0 366000 -2.9826303 -2.9826303 0.0005397535 -0.0017892061 -0.012627828 0.016036294 -2.9826303 0 366100 -2.9826303 -2.9826303 -0.0002191282 -1.6041392e-05 -0.0022235707 0.0015822275 -2.9826303 0 366200 -2.9826303 -2.9826303 -3.1811045e-05 0.00099045114 -0.00099613955 -8.9744731e-05 -2.9826303 0 366263 -2.9826303 -2.9826303 -2.6477284e-08 3.9728073e-07 -1.6185265e-06 1.1418139e-06 -2.9826303 0 Loop time of 4.82618 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98250007906 -2.98263031993 -2.98263031993 Force two-norm initial, final = 0.023057 7.04006e-08 Force max component initial, final = 0.0220191 1.85392e-08 Final line search alpha, max atom move = 0.5 9.26962e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6793 | 4.6793 | 4.6793 | 0.0 | 96.96 Neigh | 0.0038834 | 0.0038834 | 0.0038834 | 0.0 | 0.08 Comm | 0.036219 | 0.036219 | 0.036219 | 0.0 | 0.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.1059 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366263 -2.9840664 -2.9840664 -5.3179465 1.693862 -1.910866 -15.736835 -2.9840664 0 366300 -2.9841774 -2.9841774 1.003965 0.23098347 1.1177576 1.6631539 -2.9841774 0 366400 -2.9841877 -2.9841877 0.046895181 -0.21141754 -0.28307026 0.63517334 -2.9841877 0 366500 -2.9841907 -2.9841907 0.066828444 -0.1328258 0.084687829 0.2486233 -2.9841907 0 366600 -2.9841917 -2.9841917 0.046512392 -0.068122865 0.15026792 0.057392118 -2.9841917 0 366700 -2.984192 -2.984192 0.0038123005 0.0055368182 0.0018656015 0.0040344818 -2.984192 0 366800 -2.984192 -2.984192 -0.013596728 -0.0052334479 -0.019709184 -0.015847551 -2.984192 0 366900 -2.984192 -2.984192 0.00010570687 0.00013571823 9.3216784e-05 8.8185602e-05 -2.984192 0 366918 -2.984192 -2.984192 0.00013970086 -2.0219532e-05 0.00032306036 0.00011626176 -2.984192 0 Loop time of 4.40932 on 1 procs for 655 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 = -2.98406635 -2.98419201184 -2.98419201184 Force two-norm initial, final = 0.022646 4.74765e-07 Force max component initial, final = 0.0216002 4.43293e-07 Final line search alpha, max atom move = 1 4.43293e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2733 | 4.2733 | 4.2733 | 0.0 | 96.91 Neigh | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 0.08 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 0.77 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.02 Other | | 0.09747 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366918 -2.9854468 -2.9854468 -4.4897081 1.6786819 -1.7713449 -13.376461 -2.9854468 0 367000 -2.9855335 -2.9855335 -0.55785378 -0.10401514 -0.97037469 -0.5991715 -2.9855335 0 367100 -2.985538 -2.985538 0.12807799 0.41866362 -0.1187714 0.084341753 -2.985538 0 367200 -2.9855389 -2.9855389 0.18929263 0.28519392 0.26097164 0.021712346 -2.9855389 0 367300 -2.9855394 -2.9855394 -0.023392311 -0.045984031 -0.025955792 0.001762888 -2.9855394 0 367400 -2.9855394 -2.9855394 -0.0013909214 -0.0013688708 -0.0040605687 0.0012566751 -2.9855394 0 367500 -2.9855394 -2.9855394 -0.00018424024 -0.00098006483 -0.00029277853 0.00072012265 -2.9855394 0 367600 -2.9855394 -2.9855394 4.7300345e-08 -3.6308188e-05 -7.4144471e-05 0.00011059456 -2.9855394 0 367700 -2.9855394 -2.9855394 1.6153847e-05 4.2311157e-06 2.3528461e-05 2.0701964e-05 -2.9855394 0 367800 -2.9855394 -2.9855394 1.080553e-05 1.2561798e-05 1.3639501e-05 6.2152894e-06 -2.9855394 0 367900 -2.9855394 -2.9855394 3.7892136e-08 6.1395173e-08 1.0711881e-08 4.1569355e-08 -2.9855394 0 368000 -2.9855394 -2.9855394 -8.6683464e-10 -7.6499715e-10 -2.0452217e-09 2.0971494e-10 -2.9855394 0 368100 -2.9855394 -2.9855394 4.8502504e-11 5.0046277e-11 -7.9158204e-11 1.7461944e-10 -2.9855394 0 368125 -2.9855394 -2.9855394 -3.9774744e-10 -1.6642489e-10 -5.5043603e-10 -4.7638139e-10 -2.9855394 0 Loop time of 8.04839 on 1 procs for 1207 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 = -2.98544679395 -2.98553940635 -2.98553940635 Force two-norm initial, final = 0.0193299 1.02841e-12 Force max component initial, final = 0.0183533 7.55056e-13 Final line search alpha, max atom move = 1 7.55056e-13 Iterations, force evaluations = 1207 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8031 | 7.8031 | 7.8031 | 0.0 | 96.95 Neigh | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 0.05 Comm | 0.062737 | 0.062737 | 0.062737 | 0.0 | 0.78 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.02 Other | | 0.1768 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368125 -2.9863774 -2.9863774 -3.1088791 1.2727723 -1.5391319 -9.0602776 -2.9863774 0 368200 -2.9864169 -2.9864169 0.30884828 -0.27271048 0.55630635 0.64294896 -2.9864169 0 368300 -2.9864179 -2.9864179 -0.080534413 -0.085153972 -0.056330612 -0.10011866 -2.9864179 0 368400 -2.9864179 -2.9864179 -0.0011757873 -0.0055708848 0.00079421533 0.0012493077 -2.9864179 0 368480 -2.9864179 -2.9864179 -5.3471056e-06 -2.5624068e-06 -9.5158834e-06 -3.9630264e-06 -2.9864179 0 Loop time of 2.48322 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98637735256 -2.98641789474 -2.98641789474 Force two-norm initial, final = 0.0131665 4.2917e-07 Force max component initial, final = 0.0124273 1.04179e-07 Final line search alpha, max atom move = 0.5 5.20896e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4059 | 2.4059 | 2.4059 | 0.0 | 96.88 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.09 Comm | 0.018901 | 0.018901 | 0.018901 | 0.0 | 0.76 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Other | | 0.05582 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368480 -2.9865961 -2.9865961 -0.63869172 0.93671637 -0.93068082 -1.9221107 -2.9865961 0 368500 -2.9865976 -2.9865976 0.11459954 -0.16591534 0.46910474 0.040609203 -2.9865976 0 368600 -2.9865979 -2.9865979 -0.098132648 -0.07740034 -0.10058 -0.11641761 -2.9865979 0 368700 -2.986598 -2.986598 0.010168933 0.027299097 -0.014311031 0.017518731 -2.986598 0 368800 -2.986598 -2.986598 0.0022965703 -0.0022095522 0.0068683245 0.0022309386 -2.986598 0 368900 -2.986598 -2.986598 0.0017787603 0.00063597535 0.003065103 0.0016352025 -2.986598 0 369000 -2.986598 -2.986598 -0.00071793785 -0.0012663903 -0.00024059788 -0.00064682537 -2.986598 0 369100 -2.986598 -2.986598 2.4056949e-05 6.000004e-06 3.668233e-05 2.9488513e-05 -2.986598 0 369186 -2.986598 -2.986598 -1.0287219e-08 -1.1493075e-08 -2.4618779e-08 5.2501962e-09 -2.986598 0 Loop time of 4.70883 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98659607965 -2.98659796891 -2.98659796891 Force two-norm initial, final = 0.00328176 1.30348e-09 Force max component initial, final = 0.00263587 2.30258e-10 Final line search alpha, max atom move = 0.5 1.15129e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5671 | 4.5671 | 4.5671 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036523 | 0.036523 | 0.036523 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.1043 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369186 -2.9859841 -2.9859841 2.2409162 0.49637279 -0.12821231 6.3545881 -2.9859841 0 369200 -2.9860004 -2.9860004 0.41932571 0.31362837 -0.53504041 1.4793892 -2.9860004 0 369300 -2.9860026 -2.9860026 0.024560002 -0.0093792599 0.027831247 0.05522802 -2.9860026 0 369400 -2.9860027 -2.9860027 0.034532782 0.06689153 0.03002799 0.006678825 -2.9860027 0 369500 -2.9860027 -2.9860027 -0.0034304028 0.0099077983 -0.0042492838 -0.015949723 -2.9860027 0 369600 -2.9860027 -2.9860027 -0.00051651899 -0.0011852249 -0.002456818 0.0020924859 -2.9860027 0 369700 -2.9860027 -2.9860027 -0.00028647336 0.00076037796 7.1368445e-05 -0.0016911665 -2.9860027 0 369800 -2.9860027 -2.9860027 4.553229e-05 -2.9427338e-05 5.3936136e-05 0.00011208807 -2.9860027 0 369831 -2.9860027 -2.9860027 -1.3909273e-05 -4.6114531e-06 -9.5257202e-06 -2.7590646e-05 -2.9860027 0 Loop time of 4.33018 on 1 procs for 645 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 = -2.98598409182 -2.98600271455 -2.98600271455 Force two-norm initial, final = 0.00907134 4.07362e-08 Force max component initial, final = 0.00871396 3.78335e-08 Final line search alpha, max atom move = 1 3.78335e-08 Iterations, force evaluations = 645 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1977 | 4.1977 | 4.1977 | 0.0 | 96.94 Neigh | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.04 Comm | 0.033148 | 0.033148 | 0.033148 | 0.0 | 0.77 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.0967 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369831 -2.9846767 -2.9846767 4.8463712 -0.10011973 0.58591136 14.053322 -2.9846767 0 369900 -2.9847593 -2.9847593 0.47077157 0.29195705 0.55845696 0.56190068 -2.9847593 0 370000 -2.9847609 -2.9847609 0.2444048 0.18871409 0.35693104 0.18756926 -2.9847609 0 370100 -2.9847615 -2.9847615 0.069151552 0.046378757 0.1279052 0.033170694 -2.9847615 0 370200 -2.9847617 -2.9847617 0.15802605 0.18102687 0.26752781 0.025523477 -2.9847617 0 370300 -2.9847618 -2.9847618 0.0025166403 0.0076035777 -0.0016166839 0.0015630271 -2.9847618 0 370400 -2.9847618 -2.9847618 -1.0140979e-05 -0.00055184845 0.0020756144 -0.0015541889 -2.9847618 0 370500 -2.9847618 -2.9847618 -3.7900527e-05 -0.00081825676 -0.0002830519 0.00098760708 -2.9847618 0 370537 -2.9847618 -2.9847618 -9.52282e-06 -5.8129051e-06 -1.1107943e-05 -1.1647612e-05 -2.9847618 0 Loop time of 4.77386 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98467666119 -2.98476182654 -2.98476182654 Force two-norm initial, final = 0.0200024 1.21085e-07 Force max component initial, final = 0.0192738 2.59431e-08 Final line search alpha, max atom move = 0.5 1.29715e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6233 | 4.6233 | 4.6233 | 0.0 | 96.85 Neigh | 0.0064602 | 0.0064602 | 0.0064602 | 0.0 | 0.14 Comm | 0.037127 | 0.037127 | 0.037127 | 0.0 | 0.78 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.1061 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370537 -2.9829728 -2.9829728 6.4129472 -0.84427709 1.0784786 19.00464 -2.9829728 0 370600 -2.9831224 -2.9831224 -0.10061634 -0.12820262 -0.14474019 -0.028906195 -2.9831224 0 370700 -2.983125 -2.983125 0.079505029 0.033553551 0.12463969 0.080321843 -2.983125 0 370800 -2.9831251 -2.9831251 -0.00033162186 -0.0099471378 0.012072038 -0.0031197661 -2.9831251 0 370900 -2.9831251 -2.9831251 0.0024918279 0.0021348121 0.0031776544 0.0021630173 -2.9831251 0 371000 -2.9831251 -2.9831251 8.0803526e-06 -0.00014285195 -0.00031972901 0.00048682201 -2.9831251 0 371036 -2.9831251 -2.9831251 3.0786963e-05 -7.4716814e-05 -8.3767097e-06 0.00017545441 -2.9831251 0 Loop time of 3.44587 on 1 procs for 499 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 = -2.98297283663 -2.98312506511 -2.98312506511 Force two-norm initial, final = 0.027108 2.65809e-07 Force max component initial, final = 0.026072 2.40685e-07 Final line search alpha, max atom move = 1 2.40685e-07 Iterations, force evaluations = 499 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3335 | 3.3335 | 3.3335 | 0.0 | 96.74 Neigh | 0.0080369 | 0.0080369 | 0.0080369 | 0.0 | 0.23 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 0.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.02 Other | | 0.07637 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371036 -2.9811597 -2.9811597 7.0643514 -1.3904317 1.3209222 21.262564 -2.9811597 0 371100 -2.9813429 -2.9813429 0.014892402 0.48828069 -0.34955417 -0.094049311 -2.9813429 0 371200 -2.9813444 -2.9813444 0.008903239 0.0076751997 -0.0055683859 0.024602903 -2.9813444 0 371300 -2.9813445 -2.9813445 0.0047121011 0.0032260258 0.0088813853 0.0020288921 -2.9813445 0 371400 -2.9813445 -2.9813445 -8.7640851e-05 -0.00034815901 0.00029785198 -0.00021261552 -2.9813445 0 371500 -2.9813445 -2.9813445 0.00012035972 0.00014803199 0.00011002921 0.00010301797 -2.9813445 0 371600 -2.9813445 -2.9813445 2.4744019e-05 8.3636993e-06 4.1312643e-06 6.1737093e-05 -2.9813445 0 371668 -2.9813445 -2.9813445 6.1338276e-06 -2.3558866e-06 4.5016104e-06 1.6255759e-05 -2.9813445 0 Loop time of 4.26011 on 1 procs for 632 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 = -2.98115971834 -2.98134447947 -2.98134447947 Force two-norm initial, final = 0.0303641 2.41945e-08 Force max component initial, final = 0.0291813 2.23083e-08 Final line search alpha, max atom move = 1 2.23083e-08 Iterations, force evaluations = 632 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1257 | 4.1257 | 4.1257 | 0.0 | 96.84 Neigh | 0.0080891 | 0.0080891 | 0.0080891 | 0.0 | 0.19 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 0.75 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.02 Other | | 0.09339 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371668 -2.979417 -2.979417 7.1851467 -1.4602645 1.4111063 21.604598 -2.979417 0 371700 -2.9795881 -2.9795881 0.21345248 0.23594303 0.10714277 0.29727165 -2.9795881 0 371800 -2.9796008 -2.9796008 0.0091482993 -0.0032374213 -0.013371137 0.044053457 -2.9796008 0 371900 -2.9796008 -2.9796008 -0.0074124343 -0.054373476 -0.0190509 0.051187073 -2.9796008 0 372000 -2.9796009 -2.9796009 -0.010424723 -0.028949702 -0.027670943 0.025346476 -2.9796009 0 372100 -2.9796009 -2.9796009 -0.00097991511 -0.0013285114 -0.00030891119 -0.0013023228 -2.9796009 0 372200 -2.9796009 -2.9796009 -0.00052775971 -0.00019365397 -0.00070741775 -0.00068220742 -2.9796009 0 372300 -2.9796009 -2.9796009 -7.4892074e-05 -8.2886441e-06 -0.00012187007 -9.4517512e-05 -2.9796009 0 372391 -2.9796009 -2.9796009 -5.47014e-07 -2.0729709e-05 2.5863341e-05 -6.7746736e-06 -2.9796009 0 Loop time of 4.91121 on 1 procs for 723 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97941697876 -2.97960085842 -2.97960085842 Force two-norm initial, final = 0.0308245 5.15405e-08 Force max component initial, final = 0.0296639 3.55257e-08 Final line search alpha, max atom move = 0.5 1.77629e-08 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7542 | 4.7542 | 4.7542 | 0.0 | 96.80 Neigh | 0.0098667 | 0.0098667 | 0.0098667 | 0.0 | 0.20 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.1082 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372391 -2.9778495 -2.9778495 6.4553309 -1.7352091 1.2305246 19.870677 -2.9778495 0 372400 -2.9779694 -2.9779694 0.21988864 9.8534826 -7.1828408 -2.0109759 -2.9779694 0 372500 -2.9780043 -2.9780043 -0.23973749 -0.54825826 0.11426344 -0.28521763 -2.9780043 0 372600 -2.9780061 -2.9780061 0.01732452 0.066800225 -0.043985595 0.029158932 -2.9780061 0 372700 -2.9780061 -2.9780061 -0.051430243 -0.058004992 -0.022133577 -0.07415216 -2.9780061 0 372800 -2.9780061 -2.9780061 0.002008509 -0.042829314 -0.053657278 0.10251212 -2.9780061 0 372900 -2.9780061 -2.9780061 0.00091992619 0.00092489835 -0.00025232316 0.0020872034 -2.9780061 0 373000 -2.9780061 -2.9780061 7.0616913e-05 0.00013288096 0.00011132262 -3.2352842e-05 -2.9780061 0 373100 -2.9780061 -2.9780061 -2.9869212e-06 5.2608141e-07 -1.0132079e-06 -8.4736372e-06 -2.9780061 0 373102 -2.9780061 -2.9780061 4.4594631e-07 -7.4864038e-07 -7.0980038e-08 2.1574593e-06 -2.9780061 0 Loop time of 4.78495 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97784948908 -2.97800614789 -2.97800614789 Force two-norm initial, final = 0.0283932 6.75226e-09 Force max component initial, final = 0.0272959 2.96354e-09 Final line search alpha, max atom move = 0.5 1.48177e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.634 | 4.634 | 4.634 | 0.0 | 96.85 Neigh | 0.0055878 | 0.0055878 | 0.0055878 | 0.0 | 0.12 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1072 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373102 -2.9764951 -2.9764951 5.77637 -1.5014431 1.1474142 17.683139 -2.9764951 0 373200 -2.9766164 -2.9766164 -0.1261824 -0.60305957 -0.091021797 0.31553416 -2.9766164 0 373300 -2.9766177 -2.9766177 0.11874705 0.12189163 0.068703767 0.16564575 -2.9766177 0 373400 -2.9766177 -2.9766177 -0.0037721982 0.011374498 -0.025116401 0.0024253084 -2.9766177 0 373500 -2.9766177 -2.9766177 -0.013892437 -0.027171839 -0.0018474418 -0.012658032 -2.9766177 0 373600 -2.9766177 -2.9766177 0.002322559 0.0056087873 -0.0014724516 0.0028313414 -2.9766177 0 373700 -2.9766177 -2.9766177 -0.0019529065 -0.0017462128 -0.0014132277 -0.0026992789 -2.9766177 0 373800 -2.9766177 -2.9766177 0.00055751307 0.00051920156 0.00057996968 0.00057336795 -2.9766177 0 373842 -2.9766177 -2.9766177 2.1726936e-06 1.9190022e-06 5.9020842e-07 4.0088701e-06 -2.9766177 0 Loop time of 4.96277 on 1 procs for 740 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97649505834 -2.97661773561 -2.97661773561 Force two-norm initial, final = 0.0252473 1.81296e-08 Force max component initial, final = 0.0243015 5.50919e-09 Final line search alpha, max atom move = 0.5 2.75459e-09 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8068 | 4.8068 | 4.8068 | 0.0 | 96.86 Neigh | 0.0061116 | 0.0061116 | 0.0061116 | 0.0 | 0.12 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 0.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.01 Other | | 0.1102 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373842 -2.9753707 -2.9753707 4.7057154 -1.5026487 0.92683353 14.692961 -2.9753707 0 373900 -2.9754559 -2.9754559 0.7987283 0.74678268 1.0101372 0.63926503 -2.9754559 0 374000 -2.9754572 -2.9754572 -0.029890186 -0.040070236 -0.037475058 -0.012125264 -2.9754572 0 374100 -2.9754573 -2.9754573 -1.9291098e-05 0.00015179124 2.8982104e-05 -0.00023864664 -2.9754573 0 374182 -2.9754573 -2.9754573 -8.7830927e-06 1.6805133e-06 4.3727483e-06 -3.240254e-05 -2.9754573 0 Loop time of 2.23085 on 1 procs for 340 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97537068305 -2.97545725175 -2.97545725175 Force two-norm initial, final = 0.0210158 5.51119e-08 Force max component initial, final = 0.0202002 4.45472e-08 Final line search alpha, max atom move = 0.5 2.22736e-08 Iterations, force evaluations = 340 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1584 | 2.1584 | 2.1584 | 0.0 | 96.75 Neigh | 0.0044158 | 0.0044158 | 0.0044158 | 0.0 | 0.20 Comm | 0.017587 | 0.017587 | 0.017587 | 0.0 | 0.79 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.02 Other | | 0.05001 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374182 -2.9744765 -2.9744765 3.8004903 -1.1583412 0.74588127 11.813931 -2.9744765 0 374200 -2.9745274 -2.9745274 0.25466453 0.28336089 0.41369566 0.066937044 -2.9745274 0 374300 -2.9745319 -2.9745319 0.40054858 0.81612512 0.44749724 -0.061976619 -2.9745319 0 374400 -2.9745325 -2.9745325 0.06333459 0.066673865 0.11105078 0.012279127 -2.9745325 0 374500 -2.9745326 -2.9745326 0.016160777 0.02933855 0.01690122 0.002242562 -2.9745326 0 374600 -2.9745326 -2.9745326 -0.0014829918 0.0026808651 0.00040290854 -0.0075327491 -2.9745326 0 374700 -2.9745326 -2.9745326 -0.001283585 -0.0066554938 -0.0048508818 0.0076556205 -2.9745326 0 374800 -2.9745326 -2.9745326 0.00011136744 0.00017590088 0.0001777354 -1.9533967e-05 -2.9745326 0 374888 -2.9745326 -2.9745326 -1.7122878e-10 3.2447387e-07 -3.6067361e-07 3.5686056e-08 -2.9745326 0 Loop time of 4.82797 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97447648554 -2.97453260068 -2.97453260068 Force two-norm initial, final = 0.0168829 2.05912e-09 Force max component initial, final = 0.0162475 4.96155e-10 Final line search alpha, max atom move = 0.5 2.48077e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6783 | 4.6783 | 4.6783 | 0.0 | 96.90 Neigh | 0.0038421 | 0.0038421 | 0.0038421 | 0.0 | 0.08 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 0.79 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.1069 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374888 -2.9738099 -2.9738099 2.7908139 -0.95884159 0.52608504 8.8051982 -2.9738099 0 374900 -2.9738351 -2.9738351 0.12503306 -0.099723368 0.74400538 -0.26918284 -2.9738351 0 375000 -2.9738415 -2.9738415 0.022534863 0.24333828 0.0027514517 -0.17848514 -2.9738415 0 375100 -2.9738415 -2.9738415 0.0072162001 0.012225701 0.0069463181 0.0024765807 -2.9738415 0 375200 -2.9738415 -2.9738415 0.0056563179 0.0059042265 0.001827135 0.0092375923 -2.9738415 0 375248 -2.9738415 -2.9738415 9.1662468e-07 -5.2376596e-05 2.0030271e-05 3.5096199e-05 -2.9738415 0 Loop time of 2.46136 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97380990323 -2.97384154254 -2.97384154254 Force two-norm initial, final = 0.012592 1.72581e-07 Force max component initial, final = 0.0121131 7.207e-08 Final line search alpha, max atom move = 0.5 3.6035e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3821 | 2.3821 | 2.3821 | 0.0 | 96.78 Neigh | 0.0043399 | 0.0043399 | 0.0043399 | 0.0 | 0.18 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 0.80 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Other | | 0.05469 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375248 -2.973368 -2.973368 1.8550376 -0.62154839 0.35076472 5.8358964 -2.973368 0 375300 -2.9733819 -2.9733819 -0.017675283 0.093412198 -0.04668855 -0.099749498 -2.9733819 0 375400 -2.9733821 -2.9733821 8.2064291e-05 0.0028948928 -0.00084022852 -0.0018084714 -2.9733821 0 375500 -2.9733821 -2.9733821 0.00021063524 0.0015982601 -0.00032324287 -0.00064311149 -2.9733821 0 375600 -2.9733821 -2.9733821 1.8196284e-05 5.1184209e-05 8.1769765e-06 -4.7723333e-06 -2.9733821 0 375687 -2.9733821 -2.9733821 5.192688e-06 3.7471941e-06 9.7234741e-06 2.1073956e-06 -2.9733821 0 Loop time of 2.91358 on 1 procs for 439 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 = -2.97336804281 -2.97338212223 -2.97338212223 Force two-norm initial, final = 0.00834326 1.61204e-08 Force max component initial, final = 0.00803 1.33809e-08 Final line search alpha, max atom move = 1 1.33809e-08 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8236 | 2.8236 | 2.8236 | 0.0 | 96.91 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.06 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.01 Other | | 0.06495 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 375687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375687 -2.9731469 -2.9731469 0.92946268 -0.32599444 0.18206316 2.9323193 -2.9731469 0 375700 -2.9731499 -2.9731499 -0.040965783 0.46860604 0.63327851 -1.2247819 -2.9731499 0 375800 -2.9731505 -2.9731505 0.010177306 -0.00056305427 0.0059277801 0.025167193 -2.9731505 0 375900 -2.9731506 -2.9731506 -0.0063858114 -0.0045275892 -0.0062468996 -0.0083829455 -2.9731506 0 376000 -2.9731506 -2.9731506 0.00020599608 0.00022896149 0.0002725403 0.00011648644 -2.9731506 0 376052 -2.9731506 -2.9731506 5.1316733e-08 1.0938713e-06 -8.0566232e-07 -1.3425878e-07 -2.9731506 0 Loop time of 2.46465 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9731469353 -2.9731505503 -2.9731505503 Force two-norm initial, final = 0.00419452 9.26631e-09 Force max component initial, final = 0.00403535 1.98318e-09 Final line search alpha, max atom move = 0.5 9.91589e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.392 | 2.392 | 2.392 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 0.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Other | | 0.05371 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376052 -2.9731436 -2.9731436 0.10498895 0.11207144 0.047577157 0.15531825 -2.9731436 0 376100 -2.9731436 -2.9731436 0.0019671165 0.0023931273 0.0014463158 0.0020619063 -2.9731436 0 376200 -2.9731436 -2.9731436 0.00030476182 0.00039064408 0.00024981368 0.00027382771 -2.9731436 0 376234 -2.9731436 -2.9731436 -7.0658069e-05 -0.00010786368 -0.00010880238 4.6918529e-06 -2.9731436 0 Loop time of 1.17422 on 1 procs for 182 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97314355565 -2.97314356376 -2.97314356376 Force two-norm initial, final = 0.000274926 2.45964e-07 Force max component initial, final = 0.000213759 1.49742e-07 Final line search alpha, max atom move = 0.5 7.48709e-08 Iterations, force evaluations = 182 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091908 | 0.0091908 | 0.0091908 | 0.0 | 0.78 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Other | | 0.02606 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376234 -2.9733583 -2.9733583 -0.9146346 0.17134298 -0.18161047 -2.7336363 -2.9733583 0 376300 -2.9733614 -2.9733614 -0.039449612 -0.057737336 -0.019811308 -0.040800192 -2.9733614 0 376400 -2.9733614 -2.9733614 -0.0037570209 -0.0056239519 0.00052305306 -0.0061701639 -2.9733614 0 376500 -2.9733614 -2.9733614 3.392589e-06 5.6226271e-05 -2.465233e-05 -2.1396174e-05 -2.9733614 0 376589 -2.9733614 -2.9733614 -1.1480512e-08 -6.0552219e-09 -5.0278878e-10 -2.7883526e-08 -2.9733614 0 Loop time of 2.4897 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97335832177 -2.97336144464 -2.97336144464 Force two-norm initial, final = 0.00388922 3.3204e-09 Force max component initial, final = 0.00376223 9.0873e-10 Final line search alpha, max atom move = 0.5 4.54365e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4149 | 2.4149 | 2.4149 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Other | | 0.05568 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376589 -2.9737934 -2.9737934 -1.6781621 0.61427384 -0.32352195 -5.3252381 -2.9737934 0 376600 -2.9738035 -2.9738035 0.034255437 0.14307555 -0.14849139 0.10818215 -2.9738035 0 376700 -2.9738059 -2.9738059 -0.016637168 -0.028540473 -0.027768122 0.0063970915 -2.9738059 0 376800 -2.9738059 -2.9738059 -0.016075942 -0.013232727 -0.0088021374 -0.026192962 -2.9738059 0 376900 -2.9738059 -2.9738059 -4.0565579e-05 0.00056944303 0.00027706016 -0.00096819993 -2.9738059 0 376943 -2.9738059 -2.9738059 -3.9428672e-05 0.00015191562 -3.375564e-05 -0.000236446 -2.9738059 0 Loop time of 2.37669 on 1 procs for 354 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97379336845 -2.97380592308 -2.97380592308 Force two-norm initial, final = 0.00761917 4.15563e-07 Force max component initial, final = 0.00732846 3.25391e-07 Final line search alpha, max atom move = 0.5 1.62696e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3023 | 2.3023 | 2.3023 | 0.0 | 96.87 Neigh | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.08 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 0.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.05295 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376943 -2.9744513 -2.9744513 -2.5128188 0.84841133 -0.46311585 -7.9237518 -2.9744513 0 377000 -2.9744791 -2.9744791 0.04226766 -0.051531716 0.00057839051 0.1777563 -2.9744791 0 377100 -2.9744797 -2.9744797 0.022104148 0.062975032 0.039205023 -0.035867611 -2.9744797 0 377200 -2.9744797 -2.9744797 -0.0069510263 -0.015804357 -0.020301368 0.015252646 -2.9744797 0 377300 -2.9744797 -2.9744797 9.6058858e-06 -7.6683409e-06 7.7052591e-05 -4.0566593e-05 -2.9744797 0 377400 -2.9744797 -2.9744797 -0.00036941553 -0.00042105172 -0.00017461025 -0.00051258461 -2.9744797 0 377500 -2.9744797 -2.9744797 -0.00020349157 -0.00027562265 -0.00016947304 -0.00016537902 -2.9744797 0 377600 -2.9744797 -2.9744797 -7.5227632e-05 -0.00014599091 -9.627084e-05 1.6578858e-05 -2.9744797 0 377653 -2.9744797 -2.9744797 -6.419467e-09 -2.6103224e-08 5.2996322e-08 -4.6151499e-08 -2.9744797 0 Loop time of 4.78251 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97445129232 -2.9744796701 -2.9744796701 Force two-norm initial, final = 0.011327 2.51905e-09 Force max component initial, final = 0.010903 5.15304e-10 Final line search alpha, max atom move = 0.5 2.57652e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6345 | 4.6345 | 4.6345 | 0.0 | 96.91 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.04 Comm | 0.036995 | 0.036995 | 0.036995 | 0.0 | 0.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.1079 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 377653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377653 -2.9753362 -2.9753362 -3.3624839 0.99123317 -0.64703033 -10.431655 -2.9753362 0 377700 -2.9753849 -2.9753849 -0.79131528 -0.89804627 -0.8904873 -0.58541227 -2.9753849 0 377800 -2.9753864 -2.9753864 0.056372225 0.17419832 0.028985266 -0.034066911 -2.9753864 0 377900 -2.9753865 -2.9753865 -0.0041557719 -0.024863841 -0.0085747808 0.020971306 -2.9753865 0 378000 -2.9753865 -2.9753865 0.0016289562 -0.0080654893 0.023660123 -0.010707765 -2.9753865 0 378100 -2.9753865 -2.9753865 -0.0036081403 -0.0072016456 -0.000757468 -0.0028653074 -2.9753865 0 378200 -2.9753865 -2.9753865 -4.7463767e-05 -0.00018353311 3.3405148e-05 7.7366648e-06 -2.9753865 0 378300 -2.9753865 -2.9753865 -3.4843053e-05 -2.9541066e-05 -0.00015190825 7.6920152e-05 -2.9753865 0 378360 -2.9753865 -2.9753865 5.341073e-09 -3.6511497e-07 4.3231109e-07 -5.1172906e-08 -2.9753865 0 Loop time of 4.61777 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97533623634 -2.97538647938 -2.97538647938 Force two-norm initial, final = 0.0149 7.22896e-09 Force max component initial, final = 0.0143509 1.54481e-09 Final line search alpha, max atom move = 0.5 7.72405e-10 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4746 | 4.4746 | 4.4746 | 0.0 | 96.90 Neigh | 0.0027568 | 0.0027568 | 0.0027568 | 0.0 | 0.06 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 0.79 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.1031 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 378360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378360 -2.9764514 -2.9764514 -4.1269737 1.2046617 -0.7950288 -12.790554 -2.9764514 0 378400 -2.9765243 -2.9765243 0.47563814 0.20007095 0.41300345 0.81384003 -2.9765243 0 378500 -2.9765288 -2.9765288 -0.10066264 -0.070489413 -0.15578587 -0.075712623 -2.9765288 0 378600 -2.9765288 -2.9765288 0.00042070283 -0.0075192445 -0.011102808 0.019884161 -2.9765288 0 378700 -2.9765288 -2.9765288 0.00021121895 0.00012117624 0.00028064913 0.00023183149 -2.9765288 0 378716 -2.9765288 -2.9765288 1.9930023e-06 5.5906295e-06 9.7440712e-07 -5.8602962e-07 -2.9765288 0 Loop time of 2.37401 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97645141262 -2.97652883927 -2.97652883927 Force two-norm initial, final = 0.018271 7.49945e-08 Force max component initial, final = 0.0175912 1.856e-08 Final line search alpha, max atom move = 0.5 9.28e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3004 | 2.3004 | 2.3004 | 0.0 | 96.90 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.09 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.78 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.02 Other | | 0.05253 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378716 -2.9777936 -2.9777936 -4.8360406 1.269307 -0.89842321 -14.879006 -2.9777936 0 378800 -2.9779007 -2.9779007 0.027977498 -0.064239465 0.091233479 0.056938479 -2.9779007 0 378900 -2.977901 -2.977901 0.013255572 0.063683211 -0.038473016 0.014556519 -2.977901 0 379000 -2.977901 -2.977901 0.0032534432 -0.021900475 0.016098423 0.015562382 -2.977901 0 379100 -2.977901 -2.977901 0.0082677808 0.0080268223 0.0077154678 0.0090610522 -2.977901 0 379200 -2.977901 -2.977901 0.00011551324 0.00014336917 0.00012122702 8.1943531e-05 -2.977901 0 379300 -2.977901 -2.977901 1.0629897e-05 1.0258461e-05 1.9869002e-05 1.762229e-06 -2.977901 0 379331 -2.977901 -2.977901 2.6162707e-07 -1.514124e-07 1.1485064e-09 9.3514511e-07 -2.977901 0 Loop time of 4.07062 on 1 procs for 615 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97779362943 -2.97790098091 -2.97790098091 Force two-norm initial, final = 0.0212451 1.51602e-09 Force max component initial, final = 0.0204565 1.28572e-09 Final line search alpha, max atom move = 0.5 6.42858e-10 Iterations, force evaluations = 615 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9471 | 3.9471 | 3.9471 | 0.0 | 96.97 Neigh | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 0.06 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 0.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 Other | | 0.08885 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379331 -2.9793424 -2.9793424 -5.4538057 1.405753 -0.99298642 -16.774184 -2.9793424 0 379400 -2.979477 -2.979477 -0.52326151 -0.33071984 -0.45876991 -0.78029477 -2.979477 0 379500 -2.97948 -2.97948 -0.082109792 -0.24481504 -0.11942945 0.11791512 -2.97948 0 379600 -2.9794804 -2.9794804 0.057568585 0.022432074 -0.0082265576 0.15850024 -2.9794804 0 379700 -2.9794805 -2.9794805 0.0087717034 0.012170314 0.018533207 -0.0043884104 -2.9794805 0 379800 -2.9794806 -2.9794806 -0.0071940055 -0.0056861412 -0.0078785537 -0.0080173217 -2.9794806 0 379896 -2.9794806 -2.9794806 0.00028557232 0.00020302359 0.00022288425 0.00043080912 -2.9794806 0 Loop time of 3.76995 on 1 procs for 565 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 = -2.9793424084 -2.97948055069 -2.97948055069 Force two-norm initial, final = 0.0239399 8.14967e-07 Force max component initial, final = 0.0230531 5.9209e-07 Final line search alpha, max atom move = 1 5.9209e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6565 | 3.6565 | 3.6565 | 0.0 | 96.99 Neigh | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.05 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 0.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.02 Other | | 0.08235 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379896 -2.9810533 -2.9810533 -5.8261275 1.3202752 -1.0740664 -17.724591 -2.9810533 0 379900 -2.9811529 -2.9811529 -7.4940358 -11.01947 2.1588769 -13.621515 -2.9811529 0 380000 -2.9812108 -2.9812108 0.4709706 -0.28934175 0.74004287 0.96221068 -2.9812108 0 380100 -2.9812131 -2.9812131 0.10299611 0.10124127 0.17590966 0.031837414 -2.9812131 0 380200 -2.9812133 -2.9812133 -0.045570366 -0.0067382403 -0.003119894 -0.12685297 -2.9812133 0 380300 -2.9812134 -2.9812134 0.013196432 0.013459776 0.0073751179 0.018754404 -2.9812134 0 380400 -2.9812134 -2.9812134 0.018806864 0.022450858 0.017780813 0.016188921 -2.9812134 0 380500 -2.9812134 -2.9812134 0.0029652459 0.004195623 0.0086162411 -0.0039161266 -2.9812134 0 380600 -2.9812134 -2.9812134 2.7951159e-07 0.00026100441 0.00010814316 -0.00036830904 -2.9812134 0 380606 -2.9812134 -2.9812134 -5.7027624e-05 4.1078553e-05 -0.0001941922 -1.7969221e-05 -2.9812134 0 Loop time of 4.70658 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98105328343 -2.98121342449 -2.98121342449 Force two-norm initial, final = 0.0253053 3.00933e-07 Force max component initial, final = 0.0243486 2.6666e-07 Final line search alpha, max atom move = 0.5 1.3333e-07 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5605 | 4.5605 | 4.5605 | 0.0 | 96.90 Neigh | 0.004334 | 0.004334 | 0.004334 | 0.0 | 0.09 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 0.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.1039 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380606 -2.9828307 -2.9828307 -5.9909279 1.0300697 -1.0887929 -17.91406 -2.9828307 0 380700 -2.9829912 -2.9829912 -0.12623264 -0.20139597 -0.43089558 0.25359363 -2.9829912 0 380800 -2.9829949 -2.9829949 0.0019350499 -0.066920542 -0.0061895671 0.078915259 -2.9829949 0 380900 -2.9829949 -2.9829949 0.0057802135 -0.015962654 0.02349089 0.0098124042 -2.9829949 0 381000 -2.982995 -2.982995 0.0093090871 0.0031075674 0.024650642 0.00016905214 -2.982995 0 381100 -2.982995 -2.982995 0.00096120778 -0.00018254564 -0.00048386333 0.0035500323 -2.982995 0 381134 -2.982995 -2.982995 0.00011392248 0.00016608165 0.00024657916 -7.0893363e-05 -2.982995 0 Loop time of 3.56993 on 1 procs for 528 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 = -2.98283067359 -2.98299496943 -2.98299496943 Force two-norm initial, final = 0.0255506 4.56087e-07 Force max component initial, final = 0.0245976 3.38445e-07 Final line search alpha, max atom move = 1 3.38445e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4598 | 3.4598 | 3.4598 | 0.0 | 96.91 Neigh | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.05 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 0.79 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Other | | 0.0794 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 381134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381134 -2.984508 -2.984508 -5.6151373 0.61271876 -0.98498151 -16.473149 -2.984508 0 381200 -2.9846402 -2.9846402 -0.15716912 -1.044463 -0.05120705 0.62416272 -2.9846402 0 381300 -2.9846459 -2.9846459 0.08356175 0.082236875 -0.25786947 0.42631784 -2.9846459 0 381400 -2.9846468 -2.9846468 0.11026993 0.18859882 0.089550392 0.052660589 -2.9846468 0 381500 -2.9846473 -2.9846473 0.0089058088 0.0032655718 0.085743781 -0.062291926 -2.9846473 0 381600 -2.9846473 -2.9846473 -0.0031968014 -0.0018714145 -0.003883963 -0.0038350267 -2.9846473 0 381700 -2.9846473 -2.9846473 0.00017845406 -0.00025743122 0.0042163739 -0.0034235805 -2.9846473 0 381800 -2.9846473 -2.9846473 0.00018966292 0.00041750232 1.1329693e-05 0.00014015673 -2.9846473 0 381838 -2.9846473 -2.9846473 -5.7827597e-05 7.857974e-06 -0.00013941308 -4.192768e-05 -2.9846473 0 Loop time of 4.7175 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98450800107 -2.98464734354 -2.98464734354 Force two-norm initial, final = 0.0234769 2.54479e-07 Force max component initial, final = 0.0226089 1.91275e-07 Final line search alpha, max atom move = 0.5 9.56373e-08 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5729 | 4.5729 | 4.5729 | 0.0 | 96.94 Neigh | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.04 Comm | 0.036578 | 0.036578 | 0.036578 | 0.0 | 0.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.02 Other | | 0.1053 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52170 ave 52170 max 52170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52170 Ave neighs/atom = 449.741 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 : 381838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381838 -2.9858412 -2.9858412 -4.3175596 0.22548388 -0.51953174 -12.658631 -2.9858412 0 381900 -2.9859222 -2.9859222 -0.71111524 -1.7757439 -0.92010448 0.56250263 -2.9859222 0 382000 -2.9859238 -2.9859238 0.0036244797 0.0085420886 0.0084277957 -0.0060964454 -2.9859238 0 382100 -2.9859238 -2.9859238 -0.00016160065 -0.0015618513 -0.0034517416 0.004528791 -2.9859238 0 382191 -2.9859238 -2.9859238 -3.1941149e-06 3.4424598e-05 2.1629965e-05 -6.5636908e-05 -2.9859238 0 Loop time of 2.42373 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98584117166 -2.98592380396 -2.98592380396 Force two-norm initial, final = 0.0180309 1.6066e-07 Force max component initial, final = 0.0173666 9.00546e-08 Final line search alpha, max atom move = 0.5 4.50273e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.347 | 2.347 | 2.347 | 0.0 | 96.83 Neigh | 0.0041842 | 0.0041842 | 0.0041842 | 0.0 | 0.17 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 0.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.02 Other | | 0.05323 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382191 -2.9865504 -2.9865504 -2.2700211 -0.3591441 0.083944703 -6.534864 -2.9865504 0 382200 -2.9865675 -2.9865675 0.327862 0.4872927 0.29855588 0.19773743 -2.9865675 0 382300 -2.9865716 -2.9865716 0.22914726 0.35066713 0.090547775 0.24622687 -2.9865716 0 382400 -2.9865718 -2.9865718 -0.025619251 -0.052459451 -0.048611945 0.024213642 -2.9865718 0 382500 -2.9865718 -2.9865718 -0.0032505467 0.0022253299 0.00098488071 -0.012961851 -2.9865718 0 382600 -2.9865718 -2.9865718 -0.0066824741 0.004273961 -0.0081365527 -0.01618483 -2.9865718 0 382700 -2.9865718 -2.9865718 0.0016325413 0.0020141925 0.0017753769 0.0011080545 -2.9865718 0 382800 -2.9865718 -2.9865718 1.0484717e-05 1.0556411e-05 -1.2813063e-05 3.3710802e-05 -2.9865718 0 382886 -2.9865718 -2.9865718 -1.8672908e-05 -8.0172036e-05 2.2393932e-05 1.7593789e-06 -2.9865718 0 Loop time of 4.65103 on 1 procs for 695 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 = -2.98655043953 -2.98657181189 -2.98657181189 Force two-norm initial, final = 0.00931611 1.14785e-07 Force max component initial, final = 0.00896258 1.09936e-07 Final line search alpha, max atom move = 1 1.09936e-07 Iterations, force evaluations = 695 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5087 | 4.5087 | 4.5087 | 0.0 | 96.94 Neigh | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.04 Comm | 0.036253 | 0.036253 | 0.036253 | 0.0 | 0.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.02 Other | | 0.1033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382886 -2.986446 -2.986446 0.43885785 -0.91086641 0.88529641 1.3421436 -2.986446 0 382900 -2.9864468 -2.9864468 -0.023653239 -0.0098586358 0.086040986 -0.14714207 -2.9864468 0 383000 -2.9864469 -2.9864469 0.0053615889 0.0046048165 -0.053358639 0.064838589 -2.9864469 0 383100 -2.9864469 -2.9864469 2.5676758e-05 0.0056328334 -0.0019360262 -0.003619777 -2.9864469 0 383200 -2.9864469 -2.9864469 0.00047137143 0.0019847676 -0.0041004591 0.0035298058 -2.9864469 0 383300 -2.9864469 -2.9864469 -0.0037912355 -0.0015641645 -0.0058338287 -0.0039757134 -2.9864469 0 383400 -2.9864469 -2.9864469 0.00034534923 0.0011953507 -0.00051454973 0.00035524668 -2.9864469 0 383500 -2.9864469 -2.9864469 0.00021576986 3.5819046e-05 0.00029419436 0.00031729619 -2.9864469 0 383592 -2.9864469 -2.9864469 -5.6714515e-08 8.9657155e-07 -3.7725056e-08 -1.02899e-06 -2.9864469 0 Loop time of 4.6203 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9864459994 -2.9864469159 -2.9864469159 Force two-norm initial, final = 0.00258474 7.04041e-08 Force max component initial, final = 0.00184048 1.62287e-08 Final line search alpha, max atom move = 0.5 8.11436e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.482 | 4.482 | 4.482 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 0.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1019 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383592 -2.9855726 -2.9855726 3.204437 -1.3589084 1.6390001 9.3332194 -2.9855726 0 383600 -2.9855995 -2.9855995 0.68280304 0.77365844 0.17356227 1.1011884 -2.9855995 0 383700 -2.9856106 -2.9856106 0.13199809 0.43626558 -0.27387239 0.23360109 -2.9856106 0 383800 -2.9856112 -2.9856112 -0.062614859 -0.10076078 -0.02094141 -0.066142386 -2.9856112 0 383900 -2.9856113 -2.9856113 0.0076270822 0.026495861 -0.0044319049 0.00081729039 -2.9856113 0 384000 -2.9856113 -2.9856113 -0.0020178537 -0.014383302 -0.0058734223 0.014203163 -2.9856113 0 384100 -2.9856113 -2.9856113 -0.0031322353 0.0088347359 -0.0073751542 -0.010856287 -2.9856113 0 384200 -2.9856113 -2.9856113 0.0027620167 0.00099398091 0.003979638 0.0033124312 -2.9856113 0 384300 -2.9856113 -2.9856113 0.00018188291 -6.079743e-05 -0.00078680614 0.0013932523 -2.9856113 0 384400 -2.9856113 -2.9856113 0.00053316562 0.00048709723 0.00051327417 0.00059912546 -2.9856113 0 384487 -2.9856113 -2.9856113 9.4138437e-06 -3.7831331e-05 4.4367673e-05 2.1705189e-05 -2.9856113 0 Loop time of 6.00312 on 1 procs for 895 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98557261007 -2.98561126631 -2.98561126631 Force two-norm initial, final = 0.0135859 2.07789e-07 Force max component initial, final = 0.012799 6.08506e-08 Final line search alpha, max atom move = 0.5 3.04253e-08 Iterations, force evaluations = 895 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8176 | 5.8176 | 5.8176 | 0.0 | 96.91 Neigh | 0.003782 | 0.003782 | 0.003782 | 0.0 | 0.06 Comm | 0.047388 | 0.047388 | 0.047388 | 0.0 | 0.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.02 Other | | 0.1332 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384487 -2.9841901 -2.9841901 5.0086351 -1.958309 2.0174564 14.966758 -2.9841901 0 384500 -2.9842721 -2.9842721 1.4455581 6.0659193 0.16962064 -1.8988657 -2.9842721 0 384600 -2.9842869 -2.9842869 -0.29165307 -0.28689256 -0.66406412 0.075997487 -2.9842869 0 384700 -2.9842876 -2.9842876 0.06380431 0.024610671 0.065210887 0.10159137 -2.9842876 0 384800 -2.9842877 -2.9842877 -0.0032614835 0.04018487 0.002224713 -0.052194033 -2.9842877 0 384900 -2.9842877 -2.9842877 0.01089221 0.039174464 -0.010758978 0.004261145 -2.9842877 0 385000 -2.9842877 -2.9842877 -0.0078096213 -0.013095551 -0.0025726662 -0.0077606466 -2.9842877 0 385100 -2.9842877 -2.9842877 -0.001257413 0.00074037411 -0.0032919041 -0.001220709 -2.9842877 0 385200 -2.9842877 -2.9842877 -0.0022298931 -0.0018419193 -0.003024441 -0.0018233191 -2.9842877 0 385300 -2.9842877 -2.9842877 0.00023476672 0.00043232418 0.00027972965 -7.7536559e-06 -2.9842877 0 385400 -2.9842877 -2.9842877 -9.7767701e-05 -0.00022361768 -0.00011450423 4.4818811e-05 -2.9842877 0 385500 -2.9842877 -2.9842877 7.6426245e-06 1.6579449e-05 3.2746611e-05 -2.6398187e-05 -2.9842877 0 385545 -2.9842877 -2.9842877 1.4377587e-08 -1.0571996e-08 5.3579517e-08 1.2523914e-10 -2.9842877 0 Loop time of 7.1117 on 1 procs for 1058 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98419006104 -2.98428770327 -2.98428770327 Force two-norm initial, final = 0.0216504 2.32506e-09 Force max component initial, final = 0.0205285 4.82356e-10 Final line search alpha, max atom move = 0.5 2.41178e-10 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8906 | 6.8906 | 6.8906 | 0.0 | 96.89 Neigh | 0.007127 | 0.007127 | 0.007127 | 0.0 | 0.10 Comm | 0.055247 | 0.055247 | 0.055247 | 0.0 | 0.78 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.02 Other | | 0.1573 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 385545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385545 -2.9825957 -2.9825957 6.1116374 -2.048411 2.2324022 18.150921 -2.9825957 0 385600 -2.9827317 -2.9827317 0.0049526054 -0.080983188 0.14681068 -0.050969678 -2.9827317 0 385700 -2.9827337 -2.9827337 -0.0085651434 -0.048984982 0.031775255 -0.0084857039 -2.9827337 0 385800 -2.9827338 -2.9827338 -3.9179189e-05 -7.6111845e-05 -9.9872871e-05 5.8447149e-05 -2.9827338 0 385899 -2.9827338 -2.9827338 -2.6204318e-06 9.3095413e-06 -6.9870282e-06 -1.0183808e-05 -2.9827338 0 Loop time of 2.3337 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98259574482 -2.98273375365 -2.98273375365 Force two-norm initial, final = 0.0261558 2.34024e-08 Force max component initial, final = 0.0249035 1.39715e-08 Final line search alpha, max atom move = 0.5 6.98575e-09 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2591 | 2.2591 | 2.2591 | 0.0 | 96.81 Neigh | 0.0064571 | 0.0064571 | 0.0064571 | 0.0 | 0.28 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.76 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.0499 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385899 -2.9817199 -2.9817199 3.7490009 0.83444389 -0.59283038 11.005389 -2.9817199 0 385900 -2.9817225 -2.9817225 -2.3549978 -2.5608354 -2.9717271 -1.5324308 -2.9817225 0 386000 -2.9817717 -2.9817717 -0.030500001 -0.048566277 0.076729782 -0.11966351 -2.9817717 0 386100 -2.9817718 -2.9817718 -0.018608511 -0.017775243 -0.050457008 0.012406717 -2.9817718 0 386200 -2.9817718 -2.9817718 0.0039198377 0.0056294016 0.0034498078 0.0026803037 -2.9817718 0 386300 -2.9817718 -2.9817718 5.4944633e-05 -4.8718868e-05 -0.00015856033 0.00037211309 -2.9817718 0 386400 -2.9817718 -2.9817718 -0.00011953101 -0.00011420419 -0.0001467025 -9.7686331e-05 -2.9817718 0 386500 -2.9817718 -2.9817718 1.8297287e-06 3.2645666e-06 3.1562779e-05 -2.933816e-05 -2.9817718 0 386600 -2.9817718 -2.9817718 5.5347862e-06 4.7083363e-06 -2.2106007e-06 1.4106623e-05 -2.9817718 0 386606 -2.9817718 -2.9817718 2.9597343e-08 7.3129552e-07 -4.3050875e-07 -2.1199475e-07 -2.9817718 0 Loop time of 4.86914 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98171991348 -2.98177183342 -2.98177183342 Force two-norm initial, final = 0.015715 1.37633e-08 Force max component initial, final = 0.0151054 3.44008e-09 Final line search alpha, max atom move = 0.5 1.72004e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7206 | 4.7206 | 4.7206 | 0.0 | 96.95 Neigh | 0.0039771 | 0.0039771 | 0.0039771 | 0.0 | 0.08 Comm | 0.038228 | 0.038228 | 0.038228 | 0.0 | 0.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1054 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386606 -2.9799859 -2.9799859 6.6508969 -1.8301028 1.8021723 19.980621 -2.9799859 0 386700 -2.9801414 -2.9801414 -0.45079984 -1.6984944 -0.038753517 0.38484842 -2.9801414 0 386800 -2.9801443 -2.9801443 -0.063277488 -0.13785244 -0.02835375 -0.023626277 -2.9801443 0 386900 -2.9801444 -2.9801444 -0.018871315 -0.029453812 -0.011290816 -0.015869317 -2.9801444 0 387000 -2.9801444 -2.9801444 -0.0013338795 -0.0040532975 0.0010169804 -0.00096532135 -2.9801444 0 387100 -2.9801444 -2.9801444 -1.1436097e-05 0.00032815648 -0.00071652046 0.00035405569 -2.9801444 0 387200 -2.9801444 -2.9801444 0.00022376799 1.9513877e-05 0.00057212674 7.9663351e-05 -2.9801444 0 387300 -2.9801444 -2.9801444 9.8853445e-07 3.2267229e-06 1.1246479e-07 -3.7358439e-07 -2.9801444 0 387316 -2.9801444 -2.9801444 4.1762163e-09 1.0414298e-08 1.4460651e-09 6.6828612e-10 -2.9801444 0 Loop time of 4.69598 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97998592911 -2.98014443429 -2.98014443429 Force two-norm initial, final = 0.0286057 6.55651e-10 Force max component initial, final = 0.027431 1.64954e-10 Final line search alpha, max atom move = 0.5 8.24771e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5473 | 4.5473 | 4.5473 | 0.0 | 96.83 Neigh | 0.0066347 | 0.0066347 | 0.0066347 | 0.0 | 0.14 Comm | 0.036729 | 0.036729 | 0.036729 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.02 Other | | 0.1044 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387316 -2.9785257 -2.9785257 5.9827784 -1.9190067 1.6186356 18.248706 -2.9785257 0 387400 -2.9786577 -2.9786577 0.41894421 0.52483058 0.29991564 0.43208641 -2.9786577 0 387500 -2.9786594 -2.9786594 -0.0042970924 0.0022329727 -0.092414155 0.077289905 -2.9786594 0 387600 -2.9786594 -2.9786594 -0.043403159 -0.065755779 -0.01326573 -0.051187967 -2.9786594 0 387700 -2.9786594 -2.9786594 0.013398076 0.0070358054 0.016299431 0.016858992 -2.9786594 0 387800 -2.9786594 -2.9786594 -0.0019384115 -0.0079619853 -0.001851903 0.0039986537 -2.9786594 0 387900 -2.9786594 -2.9786594 -2.9598905e-05 -1.7996028e-05 -2.0568694e-05 -5.0231994e-05 -2.9786594 0 388000 -2.9786594 -2.9786594 -6.6212651e-07 1.5688767e-06 1.0125412e-05 -1.3680669e-05 -2.9786594 0 388022 -2.9786594 -2.9786594 5.8668812e-10 -2.3381726e-08 4.6609836e-08 -2.1468046e-08 -2.9786594 0 Loop time of 4.677 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97852567209 -2.97865940875 -2.97865940875 Force two-norm initial, final = 0.0261669 2.95594e-09 Force max component initial, final = 0.0250641 6.73515e-10 Final line search alpha, max atom move = 0.5 3.36758e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5279 | 4.5279 | 4.5279 | 0.0 | 96.81 Neigh | 0.00618 | 0.00618 | 0.00618 | 0.0 | 0.13 Comm | 0.036904 | 0.036904 | 0.036904 | 0.0 | 0.79 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Other | | 0.1051 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388022 -2.9772727 -2.9772727 5.2001014 -1.696341 1.3883472 15.908298 -2.9772727 0 388100 -2.9773713 -2.9773713 -0.12390409 -0.15058331 0.024085706 -0.24521466 -2.9773713 0 388200 -2.9773748 -2.9773748 -0.19305781 -0.30850583 -0.16222757 -0.10844005 -2.9773748 0 388300 -2.977375 -2.977375 -0.027243657 -0.10141278 -0.00181425 0.021496057 -2.977375 0 388400 -2.9773751 -2.9773751 -0.0033993295 -0.071005216 0.069095219 -0.0082879913 -2.9773751 0 388500 -2.9773751 -2.9773751 -0.0059221065 0.0052386557 -0.0052904028 -0.017714572 -2.9773751 0 388600 -2.9773751 -2.9773751 0.00010909472 0.00011567739 0.00013493667 7.6670083e-05 -2.9773751 0 388696 -2.9773751 -2.9773751 -1.8395304e-05 -2.1504103e-05 -2.3849413e-05 -9.8323962e-06 -2.9773751 0 Loop time of 4.46781 on 1 procs for 674 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 = -2.97727273087 -2.97737509619 -2.97737509619 Force two-norm initial, final = 0.0228082 4.69741e-08 Force max component initial, final = 0.0218583 3.27801e-08 Final line search alpha, max atom move = 1 3.27801e-08 Iterations, force evaluations = 674 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3259 | 4.3259 | 4.3259 | 0.0 | 96.82 Neigh | 0.0063314 | 0.0063314 | 0.0063314 | 0.0 | 0.14 Comm | 0.035428 | 0.035428 | 0.035428 | 0.0 | 0.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.09931 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388696 -2.9762469 -2.9762469 4.3108419 -1.4113954 1.1264975 13.217423 -2.9762469 0 388700 -2.976266 -2.976266 -8.7748225 -14.644137 -16.095625 4.415295 -2.976266 0 388800 -2.9763173 -2.9763173 0.035480134 -0.11724731 0.22452394 -0.00083622351 -2.9763173 0 388900 -2.9763174 -2.9763174 0.050730998 0.038127936 0.027048051 0.087017007 -2.9763174 0 389000 -2.9763174 -2.9763174 -0.049848422 -0.078136779 -0.021030943 -0.050377543 -2.9763174 0 389100 -2.9763174 -2.9763174 -0.001243107 -0.0013263853 -2.2842629e-05 -0.0023800931 -2.9763174 0 389200 -2.9763174 -2.9763174 -0.00029481911 -6.1848412e-05 -0.00010964455 -0.00071296435 -2.9763174 0 389300 -2.9763174 -2.9763174 -3.7190017e-05 -1.3422301e-05 -7.4927199e-07 -9.7398478e-05 -2.9763174 0 389324 -2.9763174 -2.9763174 -7.4959183e-05 -0.00010487525 -0.00012789573 7.8934347e-06 -2.9763174 0 Loop time of 4.21312 on 1 procs for 628 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 = -2.97624686131 -2.97631744062 -2.97631744062 Force two-norm initial, final = 0.0189392 3.03963e-07 Force max component initial, final = 0.0181676 1.75843e-07 Final line search alpha, max atom move = 1 1.75843e-07 Iterations, force evaluations = 628 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0814 | 4.0814 | 4.0814 | 0.0 | 96.87 Neigh | 0.004307 | 0.004307 | 0.004307 | 0.0 | 0.10 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 0.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.02 Other | | 0.09393 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389324 -2.9754508 -2.9754508 3.3090855 -1.1979945 0.83638948 10.288862 -2.9754508 0 389400 -2.9754927 -2.9754927 0.36586527 0.40853059 0.25192496 0.43714026 -2.9754927 0 389500 -2.975494 -2.975494 0.036907899 0.0070806682 -0.099574048 0.20321708 -2.975494 0 389600 -2.975494 -2.975494 -0.0053026286 -0.012298681 -0.013691467 0.010082262 -2.975494 0 389700 -2.975494 -2.975494 -0.0047230914 -0.0013905847 0.0028932986 -0.015671988 -2.975494 0 389800 -2.975494 -2.975494 0.0014582221 0.00087676515 0.00080811681 0.0026897842 -2.975494 0 389900 -2.975494 -2.975494 -0.00011086419 -8.1290273e-05 -0.00010979877 -0.00014150352 -2.975494 0 390000 -2.975494 -2.975494 7.9720561e-06 6.1556879e-06 7.5327056e-06 1.0227775e-05 -2.975494 0 390031 -2.975494 -2.975494 -7.1405627e-09 2.1988122e-07 -2.8581834e-07 4.4515433e-08 -2.975494 0 Loop time of 4.69913 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97545084844 -2.97549404662 -2.97549404662 Force two-norm initial, final = 0.0147503 4.16312e-09 Force max component initial, final = 0.0141466 8.19842e-10 Final line search alpha, max atom move = 0.5 4.09921e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5534 | 4.5534 | 4.5534 | 0.0 | 96.90 Neigh | 0.003525 | 0.003525 | 0.003525 | 0.0 | 0.08 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1041 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390031 -2.9748842 -2.9748842 2.4146302 -0.80081088 0.63914148 7.40556 -2.9748842 0 390100 -2.9749064 -2.9749064 0.08849696 0.032329473 0.11378911 0.1193723 -2.9749064 0 390200 -2.9749066 -2.9749066 -0.0077164479 -0.024151279 -0.0050197385 0.006021674 -2.9749066 0 390300 -2.9749066 -2.9749066 -0.010836119 -0.01772183 0.014199901 -0.028986427 -2.9749066 0 390391 -2.9749066 -2.9749066 1.8647645e-07 9.1561319e-05 -3.3660033e-05 -5.7341857e-05 -2.9749066 0 Loop time of 2.37018 on 1 procs for 360 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97488424063 -2.9749066067 -2.9749066067 Force two-norm initial, final = 0.0106043 1.90359e-07 Force max component initial, final = 0.0101847 1.25947e-07 Final line search alpha, max atom move = 0.5 6.29733e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2948 | 2.2948 | 2.2948 | 0.0 | 96.82 Neigh | 0.003557 | 0.003557 | 0.003557 | 0.0 | 0.15 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.79 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.05273 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390391 -2.9745454 -2.9745454 1.3905897 -0.55662465 0.34821183 4.3801819 -2.9745454 0 390400 -2.9745517 -2.9745517 -1.3055108 -1.3061306 -0.91548897 -1.694913 -2.9745517 0 390500 -2.9745534 -2.9745534 -0.0089272025 0.0012366259 -0.019089948 -0.0089282853 -2.9745534 0 390600 -2.9745535 -2.9745535 -0.0032581236 -0.0035837973 -0.0043740087 -0.0018165648 -2.9745535 0 390700 -2.9745535 -2.9745535 0.00064293009 0.00065561763 0.00062809441 0.00064507823 -2.9745535 0 390715 -2.9745535 -2.9745535 -0.00032107179 -0.00011243532 -0.00075588332 -9.4896729e-05 -2.9745535 0 Loop time of 2.11136 on 1 procs for 324 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97454535451 -2.97455345449 -2.97455345449 Force two-norm initial, final = 0.00628505 1.36341e-06 Force max component initial, final = 0.00602502 1.03983e-06 Final line search alpha, max atom move = 0.5 5.19917e-07 Iterations, force evaluations = 324 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0471 | 2.0471 | 2.0471 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 0.78 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Other | | 0.04741 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390715 -2.9744314 -2.9744314 0.49978454 -0.13047422 0.12266817 1.5071597 -2.9744314 0 390800 -2.9744324 -2.9744324 -0.028744059 -0.0097680101 -0.10856118 0.032097017 -2.9744324 0 390900 -2.9744324 -2.9744324 -0.0011708275 -0.00011471392 -0.00031303443 -0.0030847342 -2.9744324 0 391000 -2.9744324 -2.9744324 0.00029522839 0.00039233023 0.00026489237 0.00022846257 -2.9744324 0 391070 -2.9744324 -2.9744324 -4.5138346e-08 4.3335028e-08 -1.0585996e-07 -7.2890107e-08 -2.9744324 0 Loop time of 2.36632 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97443141267 -2.97443238345 -2.97443238345 Force two-norm initial, final = 0.00215445 1.77338e-08 Force max component initial, final = 0.00207335 3.65686e-09 Final line search alpha, max atom move = 0.5 1.82843e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.295 | 2.295 | 2.295 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 0.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Other | | 0.05191 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 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 : 391070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391070 -2.9745407 -2.9745407 -0.4008173 0.18453037 -0.10571565 -1.2812666 -2.9745407 0 391100 -2.9745414 -2.9745414 0.048974362 0.092497101 0.026922552 0.027503434 -2.9745414 0 391200 -2.9745414 -2.9745414 0.0040161274 -0.00025208217 -0.007366364 0.019666828 -2.9745414 0 391300 -2.9745414 -2.9745414 -0.0018424385 -0.0048736984 0.0033498971 -0.0040035143 -2.9745414 0 391400 -2.9745414 -2.9745414 -3.6181513e-05 3.1633675e-06 -6.7828144e-05 -4.3879761e-05 -2.9745414 0 391500 -2.9745414 -2.9745414 -1.1377725e-06 -3.7109181e-06 1.8403523e-07 1.1356544e-07 -2.9745414 0 391600 -2.9745414 -2.9745414 -2.345767e-08 4.1057523e-08 -2.4402077e-07 1.3259024e-07 -2.9745414 0 391700 -2.9745414 -2.9745414 2.0764828e-08 -2.3582551e-08 8.3145199e-09 7.7562514e-08 -2.9745414 0 391774 -2.9745414 -2.9745414 3.8954218e-11 2.2947479e-10 2.2738196e-10 -3.3999409e-10 -2.9745414 0 Loop time of 4.77867 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97454070664 -2.97454142943 -2.97454142943 Force two-norm initial, final = 0.00184375 1.41902e-12 Force max component initial, final = 0.00176267 4.67738e-13 Final line search alpha, max atom move = 0.5 2.33869e-13 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6345 | 4.6345 | 4.6345 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036735 | 0.036735 | 0.036735 | 0.0 | 0.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.1065 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391774 -2.9748753 -2.9748753 -1.3348766 0.45027043 -0.3429883 -4.1119119 -2.9748753 0 391800 -2.974882 -2.974882 -0.08377886 -0.23023079 0.083336219 -0.10444201 -2.974882 0 391900 -2.9748825 -2.9748825 -0.022488512 -0.060016246 0.030153536 -0.037602826 -2.9748825 0 392000 -2.9748825 -2.9748825 -0.00048354627 -0.00068958312 -0.00054786992 -0.00021318576 -2.9748825 0 392100 -2.9748825 -2.9748825 -0.0010871154 -0.00044826209 -0.002966213 0.00015312892 -2.9748825 0 392134 -2.9748825 -2.9748825 -1.9729075e-07 3.5556596e-06 -1.3942187e-06 -2.7533131e-06 -2.9748825 0 Loop time of 2.41727 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97487525125 -2.97488252946 -2.97488252946 Force two-norm initial, final = 0.00588331 3.26369e-07 Force max component initial, final = 0.00565667 5.54681e-08 Final line search alpha, max atom move = 0.5 2.77341e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3439 | 2.3439 | 2.3439 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.02 Other | | 0.05449 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392134 -2.9754361 -2.9754361 -2.1538168 0.75743581 -0.53952776 -6.6793586 -2.9754361 0 392200 -2.9754555 -2.9754555 -0.10445819 -0.16827752 -0.16524247 0.02014542 -2.9754555 0 392300 -2.9754559 -2.9754559 0.085450833 0.059825764 0.10000293 0.096523803 -2.9754559 0 392400 -2.9754561 -2.9754561 -0.016269408 0.018311259 0.062755591 -0.12987507 -2.9754561 0 392500 -2.9754561 -2.9754561 0.030403434 0.02209971 0.02935426 0.039756332 -2.9754561 0 392595 -2.9754562 -2.9754562 -0.00071790357 -0.00053969657 -0.0012880796 -0.00032593451 -2.9754562 0 Loop time of 3.05364 on 1 procs for 461 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 = -2.97543608373 -2.97545617527 -2.97545617527 Force two-norm initial, final = 0.00956946 2.06957e-06 Force max component initial, final = 0.00918768 1.77152e-06 Final line search alpha, max atom move = 1 1.77152e-06 Iterations, force evaluations = 461 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9581 | 2.9581 | 2.9581 | 0.0 | 96.87 Neigh | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.06 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 0.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Other | | 0.06879 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 392595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392595 -2.9762254 -2.9762254 -2.9650585 1.0519017 -0.73311828 -9.2139588 -2.9762254 0 392600 -2.9762515 -2.9762515 0.83347651 -0.75929639 3.8609722 -0.60124627 -2.9762515 0 392700 -2.9762646 -2.9762646 0.00035523004 0.0058469097 0.00032336288 -0.0051045824 -2.9762646 0 392800 -2.9762646 -2.9762646 0.0042891007 0.0063448062 0.007404583 -0.00088208705 -2.9762646 0 392900 -2.9762646 -2.9762646 0.00020196061 0.00058245259 -0.00079196132 0.00081539058 -2.9762646 0 393000 -2.9762646 -2.9762646 -0.0002883385 -0.00040762379 -0.0001429968 -0.00031439493 -2.9762646 0 393100 -2.9762646 -2.9762646 2.2474346e-05 1.4453978e-05 -1.2172326e-05 6.5141385e-05 -2.9762646 0 393200 -2.9762646 -2.9762646 6.1674878e-08 2.5421064e-07 -4.3724506e-09 -6.4813552e-08 -2.9762646 0 393300 -2.9762646 -2.9762646 3.2581854e-10 5.9849265e-10 1.123455e-09 -7.4449198e-10 -2.9762646 0 393400 -2.9762646 -2.9762646 3.5116305e-11 6.2206679e-13 3.3753481e-11 7.0973367e-11 -2.9762646 0 393433 -2.9762646 -2.9762646 -9.1991185e-11 -2.0423703e-10 -1.2565149e-10 5.3914964e-11 -2.9762646 0 Loop time of 5.58354 on 1 procs for 838 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 = -2.97622542725 -2.97626464102 -2.97626464102 Force two-norm initial, final = 0.0132021 3.4974e-13 Force max component initial, final = 0.0126719 2.8081e-13 Final line search alpha, max atom move = 1 2.8081e-13 Iterations, force evaluations = 838 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4123 | 5.4123 | 5.4123 | 0.0 | 96.93 Neigh | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.03 Comm | 0.044004 | 0.044004 | 0.044004 | 0.0 | 0.79 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.02 Other | | 0.1244 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 393433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393433 -2.9772454 -2.9772454 -3.7396756 1.2244161 -0.90907253 -11.53437 -2.9772454 0 393500 -2.9773053 -2.9773053 0.43585549 0.40438771 0.8367918 0.066386956 -2.9773053 0 393600 -2.9773083 -2.9773083 -0.012057899 -0.032380667 -0.035295911 0.031502881 -2.9773083 0 393700 -2.9773085 -2.9773085 -0.042471823 -0.013224837 -0.093982935 -0.020207696 -2.9773085 0 393800 -2.9773085 -2.9773085 -0.0057085965 -0.026163843 -0.0029801791 0.012018233 -2.9773085 0 393900 -2.9773085 -2.9773085 0.003977025 0.011051701 0.0092105155 -0.0083311409 -2.9773085 0 394000 -2.9773085 -2.9773085 -0.002878773 -0.0016046701 -0.0098130835 0.0027814347 -2.9773085 0 394100 -2.9773085 -2.9773085 0.0019640242 0.0046673831 0.0019729149 -0.00074822524 -2.9773085 0 394200 -2.9773085 -2.9773085 -7.3450681e-05 -0.00039484032 0.00030708315 -0.00013259487 -2.9773085 0 394300 -2.9773085 -2.9773085 -5.3340624e-05 -6.8962428e-05 -2.8931612e-05 -6.2127833e-05 -2.9773085 0 394400 -2.9773085 -2.9773085 -2.8912561e-05 1.913678e-05 -8.3334042e-05 -2.2540422e-05 -2.9773085 0 394496 -2.9773085 -2.9773085 7.7190674e-09 2.6315821e-08 -9.5568692e-09 6.3982499e-09 -2.9773085 0 Loop time of 7.06063 on 1 procs for 1063 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97724543416 -2.9773084937 -2.9773084937 Force two-norm initial, final = 0.016521 4.36831e-09 Force max component initial, final = 0.0158594 9.55319e-10 Final line search alpha, max atom move = 0.5 4.77659e-10 Iterations, force evaluations = 1063 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8436 | 6.8436 | 6.8436 | 0.0 | 96.93 Neigh | 0.0025411 | 0.0025411 | 0.0025411 | 0.0 | 0.04 Comm | 0.054912 | 0.054912 | 0.054912 | 0.0 | 0.78 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.02 Other | | 0.1582 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 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 : 394496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394496 -2.9784885 -2.9784885 -4.5761773 1.3747221 -1.1546045 -13.94865 -2.9784885 0 394500 -2.9785437 -2.9785437 -7.7574038 -13.132934 0.22970976 -10.368988 -2.9785437 0 394600 -2.9785774 -2.9785774 0.47873014 0.21675737 0.8174637 0.40196936 -2.9785774 0 394700 -2.9785798 -2.9785798 -0.16004476 -0.19125906 -0.17888863 -0.1099866 -2.9785798 0 394800 -2.9785801 -2.9785801 0.10087384 0.22077891 0.011205657 0.070636941 -2.9785801 0 394900 -2.9785803 -2.9785803 0.0055087828 0.018161431 -0.0047719492 0.0031368665 -2.9785803 0 395000 -2.9785803 -2.9785803 0.001399054 0.0026506588 0.0026171793 -0.0010706761 -2.9785803 0 395084 -2.9785803 -2.9785803 3.0706169e-06 -2.9223486e-05 -6.7495308e-06 4.5184867e-05 -2.9785803 0 Loop time of 3.84726 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97848852031 -2.97858026169 -2.97858026169 Force two-norm initial, final = 0.0199515 9.66895e-08 Force max component initial, final = 0.0191732 6.21102e-08 Final line search alpha, max atom move = 0.5 3.10551e-08 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7297 | 3.7297 | 3.7297 | 0.0 | 96.94 Neigh | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.05 Comm | 0.030042 | 0.030042 | 0.030042 | 0.0 | 0.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.02 Other | | 0.08504 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 395084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395084 -2.979936 -2.979936 -5.0838518 1.5503588 -1.2866199 -15.515294 -2.979936 0 395100 -2.9800325 -2.9800325 0.2222111 1.2454725 1.1793718 -1.758211 -2.9800325 0 395200 -2.9800519 -2.9800519 0.1122351 -0.073845105 0.29415194 0.11639846 -2.9800519 0 395300 -2.9800542 -2.9800542 0.045404951 -0.007924429 -0.022376553 0.16651584 -2.9800542 0 395400 -2.9800543 -2.9800543 -0.0013717841 0.0033842607 0.034816396 -0.042316008 -2.9800543 0 395500 -2.9800543 -2.9800543 0.00022058571 -0.0017776019 -0.0006303375 0.0030696965 -2.9800543 0 395600 -2.9800543 -2.9800543 7.2929748e-05 0.00013634242 0.00025025213 -0.00016780531 -2.9800543 0 395645 -2.9800543 -2.9800543 0.00032403283 0.00018816684 0.0002128675 0.00057106414 -2.9800543 0 Loop time of 3.77004 on 1 procs for 561 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 = -2.97993596881 -2.98005430523 -2.98005430523 Force two-norm initial, final = 0.0222194 8.79247e-07 Force max component initial, final = 0.0213189 7.84701e-07 Final line search alpha, max atom move = 1 7.84701e-07 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6523 | 3.6523 | 3.6523 | 0.0 | 96.88 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 0.11 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 0.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.02 Other | | 0.08367 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395645 -2.9815345 -2.9815345 -5.5294326 1.5517126 -1.4849647 -16.655046 -2.9815345 0 395700 -2.9816624 -2.9816624 -0.17598736 -0.93270075 0.74946362 -0.34472494 -2.9816624 0 395800 -2.9816725 -2.9816725 -0.15362978 -0.46818547 0.19118282 -0.18388668 -2.9816725 0 395900 -2.9816738 -2.9816738 0.10905982 0.020479639 0.16649252 0.14020731 -2.9816738 0 396000 -2.9816738 -2.9816738 0.0097204291 0.045358493 0.016486106 -0.032683312 -2.9816738 0 396100 -2.9816739 -2.9816739 0.0031310651 0.003605922 0.0043143748 0.0014728985 -2.9816739 0 396200 -2.9816739 -2.9816739 1.8587687e-05 9.775502e-06 4.4974608e-05 1.0129502e-06 -2.9816739 0 396300 -2.9816739 -2.9816739 7.435098e-06 4.7323808e-06 1.1565382e-05 6.0075309e-06 -2.9816739 0 396350 -2.9816739 -2.9816739 4.775701e-09 -4.4122208e-08 1.7968484e-08 4.0480827e-08 -2.9816739 0 Loop time of 4.81953 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98153453674 -2.98167385644 -2.98167385644 Force two-norm initial, final = 0.0238549 1.00572e-10 Force max component initial, final = 0.0228759 6.05699e-11 Final line search alpha, max atom move = 0.5 3.02849e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6724 | 4.6724 | 4.6724 | 0.0 | 96.95 Neigh | 0.0036063 | 0.0036063 | 0.0036063 | 0.0 | 0.07 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 0.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1063 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396350 -2.9831915 -2.9831915 -5.5463859 1.5406751 -1.5213819 -16.658451 -2.9831915 0 396400 -2.9833232 -2.9833232 0.20562416 0.93790175 -0.66169822 0.34066896 -2.9833232 0 396500 -2.9833337 -2.9833337 0.036306305 -0.20966295 -0.054569594 0.37315146 -2.9833337 0 396600 -2.9833338 -2.9833338 0.0074949855 0.012274507 0.014748607 -0.0045381579 -2.9833338 0 396700 -2.9833339 -2.9833339 -0.0012813883 -0.0017890239 -0.001185823 -0.00086931797 -2.9833339 0 396800 -2.9833339 -2.9833339 1.0627857e-05 -0.00071400913 0.00071103552 3.4857186e-05 -2.9833339 0 396830 -2.9833339 -2.9833339 -0.0008082151 -0.00066334042 -0.00094958618 -0.00081171871 -2.9833339 0 Loop time of 3.26179 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98319146307 -2.98333385643 -2.98333385643 Force two-norm initial, final = 0.0238775 1.94907e-06 Force max component initial, final = 0.0228708 1.30326e-06 Final line search alpha, max atom move = 1 1.30326e-06 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1594 | 3.1594 | 3.1594 | 0.0 | 96.86 Neigh | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 0.13 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 0.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.02 Other | | 0.07216 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396830 -2.9847405 -2.9847405 -5.1291903 1.3107636 -1.546713 -15.151622 -2.9847405 0 396900 -2.9848549 -2.9848549 0.21554898 0.6054761 0.013169794 0.028001052 -2.9848549 0 397000 -2.9848589 -2.9848589 0.22104928 0.012903113 0.28923195 0.36101279 -2.9848589 0 397100 -2.984859 -2.984859 -0.070028099 -0.062978098 -0.092472057 -0.054634142 -2.984859 0 397200 -2.9848591 -2.9848591 0.003550777 0.018351303 0.012197786 -0.019896758 -2.9848591 0 397300 -2.9848591 -2.9848591 0.0065632946 0.0071402199 -0.00094329044 0.013492954 -2.9848591 0 397400 -2.9848591 -2.9848591 -4.7396678e-05 -0.00022308373 -6.383799e-05 0.00014473169 -2.9848591 0 397500 -2.9848591 -2.9848591 -2.9923746e-05 4.0942191e-06 -1.5088508e-05 -7.8776948e-05 -2.9848591 0 397541 -2.9848591 -2.9848591 -1.5923208e-05 -1.2231484e-05 -1.3026399e-05 -2.251174e-05 -2.9848591 0 Loop time of 4.69193 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98474045634 -2.98485906658 -2.98485906658 Force two-norm initial, final = 0.0217352 4.12581e-08 Force max component initial, final = 0.0207933 3.08962e-08 Final line search alpha, max atom move = 0.5 1.54481e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5476 | 4.5476 | 4.5476 | 0.0 | 96.92 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.08 Comm | 0.036314 | 0.036314 | 0.036314 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.02 Other | | 0.1032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397541 -2.9859357 -2.9859357 -3.9229713 0.8922712 -1.2095743 -11.451611 -2.9859357 0 397600 -2.9859984 -2.9859984 0.72212687 0.35127059 0.16047647 1.6546335 -2.9859984 0 397700 -2.9860025 -2.9860025 0.13814312 -0.078529552 -0.10646698 0.59942589 -2.9860025 0 397800 -2.9860029 -2.9860029 -0.073491879 -0.17954358 -0.027159074 -0.013772986 -2.9860029 0 397900 -2.9860029 -2.9860029 0.038833974 0.039796609 0.042129855 0.034575458 -2.9860029 0 398000 -2.9860029 -2.9860029 -0.00086099905 0.0063425702 0.0020727924 -0.01099836 -2.9860029 0 398100 -2.9860029 -2.9860029 -0.00018981468 -0.00046426673 -0.00053864006 0.00043346274 -2.9860029 0 398200 -2.9860029 -2.9860029 2.0394733e-05 2.1742874e-05 3.1154182e-05 8.2871435e-06 -2.9860029 0 398300 -2.9860029 -2.9860029 7.4217299e-06 -9.5722752e-07 2.3337871e-05 -1.1545389e-07 -2.9860029 0 398400 -2.9860029 -2.9860029 -2.5851555e-07 8.4148822e-08 1.8010755e-06 -2.660771e-06 -2.9860029 0 398500 -2.9860029 -2.9860029 -1.3067772e-07 -4.3844465e-08 -1.1853833e-08 -3.3633486e-07 -2.9860029 0 398536 -2.9860029 -2.9860029 2.6342891e-07 9.3248892e-08 -1.4242744e-07 8.3946527e-07 -2.9860029 0 Loop time of 6.68464 on 1 procs for 995 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 = -2.98593568268 -2.98600294619 -2.98600294619 Force two-norm initial, final = 0.0164257 1.17861e-09 Force max component initial, final = 0.0157099 1.15169e-09 Final line search alpha, max atom move = 1 1.15169e-09 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4828 | 6.4828 | 6.4828 | 0.0 | 96.98 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.03 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 0.77 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.02 Other | | 0.1469 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398536 -2.9865011 -2.9865011 -1.7479347 0.57488344 -0.59982057 -5.218867 -2.9865011 0 398600 -2.9865147 -2.9865147 0.027487403 0.063317575 0.047352948 -0.028208314 -2.9865147 0 398700 -2.9865148 -2.9865148 -0.0073634088 -0.016997198 -0.015167565 0.010074536 -2.9865148 0 398800 -2.9865148 -2.9865148 -0.00026185905 -0.00060218065 -0.0059670813 0.0057836848 -2.9865148 0 398900 -2.9865148 -2.9865148 -0.0032530507 0.0024765591 -0.0071779183 -0.005057793 -2.9865148 0 398997 -2.9865148 -2.9865148 -9.8462948e-05 -0.00024943298 -6.4332574e-05 1.8376711e-05 -2.9865148 0 Loop time of 3.14975 on 1 procs for 461 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98650114289 -2.98651480441 -2.98651480441 Force two-norm initial, final = 0.00751786 4.09628e-07 Force max component initial, final = 0.00715754 3.42029e-07 Final line search alpha, max atom move = 0.5 1.71014e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0531 | 3.0531 | 3.0531 | 0.0 | 96.93 Neigh | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.08 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 0.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.02 Other | | 0.06929 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398997 -2.9862515 -2.9862515 0.93810588 -0.011508019 0.10381526 2.7220104 -2.9862515 0 399000 -2.9862527 -2.9862527 2.0531406 1.3068493 -0.1101241 4.9626965 -2.9862527 0 399100 -2.986255 -2.986255 0.044136072 0.052597247 0.11800305 -0.038192082 -2.986255 0 399200 -2.9862551 -2.9862551 -0.00060306808 -0.00059303433 0.0022722906 -0.0034884606 -2.9862551 0 399300 -2.9862551 -2.9862551 -0.00098536661 -0.0014681136 0.00050443738 -0.0019924236 -2.9862551 0 399352 -2.9862551 -2.9862551 -1.5827782e-08 4.6907229e-08 -3.603912e-07 2.6600062e-07 -2.9862551 0 Loop time of 2.40316 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9862515477 -2.98625505118 -2.98625505118 Force two-norm initial, final = 0.00387687 3.11794e-08 Force max component initial, final = 0.00373274 8.06571e-09 Final line search alpha, max atom move = 0.5 4.03286e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3306 | 2.3306 | 2.3306 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.79 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Other | | 0.05309 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399352 -2.9852359 -2.9852359 3.7277657 -0.49906478 0.86009738 10.822265 -2.9852359 0 399400 -2.9852857 -2.9852857 -0.46224233 -0.63372227 -0.3953278 -0.35767693 -2.9852857 0 399500 -2.9852873 -2.9852873 0.061194667 0.053638094 -0.017545138 0.14749105 -2.9852873 0 399600 -2.9852873 -2.9852873 0.015097719 0.017832021 0.0275681 -0.00010696453 -2.9852873 0 399700 -2.9852874 -2.9852874 -0.0044576574 -0.0038585144 -0.00091103178 -0.008603426 -2.9852874 0 399800 -2.9852874 -2.9852874 -0.0024814272 -0.0023995822 -0.0023925466 -0.0026521527 -2.9852874 0 399900 -2.9852874 -2.9852874 0.00026106938 0.00038911133 0.00040132632 -7.2294912e-06 -2.9852874 0 400000 -2.9852874 -2.9852874 -7.2480771e-06 -1.2454284e-05 -1.2956101e-05 3.6661541e-06 -2.9852874 0 400061 -2.9852874 -2.9852874 -2.3015585e-09 -3.0762066e-07 2.26316e-07 7.4399994e-08 -2.9852874 0 Loop time of 4.62315 on 1 procs for 709 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98523593329 -2.9852873584 -2.9852873584 Force two-norm initial, final = 0.0154479 2.64634e-09 Force max component initial, final = 0.0148416 4.30041e-10 Final line search alpha, max atom move = 0.5 2.1502e-10 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4805 | 4.4805 | 4.4805 | 0.0 | 96.91 Neigh | 0.003937 | 0.003937 | 0.003937 | 0.0 | 0.09 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 0.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1017 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400061 -2.9837178 -2.9837178 5.559525 -1.2356549 1.4082387 16.505991 -2.9837178 0 400100 -2.9838297 -2.9838297 -0.0019247026 -0.12173926 -0.35289855 0.46886371 -2.9838297 0 400200 -2.9838344 -2.9838344 0.2691757 0.38717851 0.18808208 0.2322665 -2.9838344 0 400300 -2.9838354 -2.9838354 0.24016886 0.17814191 0.40626115 0.13610352 -2.9838354 0 400400 -2.9838358 -2.9838358 0.02370321 0.017782084 0.071178985 -0.017851439 -2.9838358 0 400500 -2.9838359 -2.9838359 0.0048567142 -0.025038931 -0.046491766 0.086100839 -2.9838359 0 400600 -2.983836 -2.983836 0.011825761 0.0088796841 -0.0066681812 0.03326578 -2.983836 0 400700 -2.983836 -2.983836 0.0067648181 0.0064013528 0.0041361853 0.0097569161 -2.983836 0 400800 -2.983836 -2.983836 -0.00010979553 -0.00051336775 7.2035029e-05 0.00011194614 -2.983836 0 400900 -2.983836 -2.983836 -4.1691558e-06 2.3454539e-06 -1.7469567e-05 2.6166456e-06 -2.983836 0 400939 -2.983836 -2.983836 2.3561426e-06 -4.9253714e-07 4.7752137e-06 2.7857512e-06 -2.983836 0 Loop time of 5.82443 on 1 procs for 878 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98371775699 -2.98383596111 -2.98383596111 Force two-norm initial, final = 0.0236379 8.01884e-09 Force max component initial, final = 0.0226414 6.55207e-09 Final line search alpha, max atom move = 0.5 3.27603e-09 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6409 | 5.6409 | 5.6409 | 0.0 | 96.85 Neigh | 0.0067964 | 0.0067964 | 0.0067964 | 0.0 | 0.12 Comm | 0.045685 | 0.045685 | 0.045685 | 0.0 | 0.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.13 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400939 -2.982001 -2.982001 6.5749428 -1.648063 1.6890114 19.68388 -2.982001 0 401000 -2.98216 -2.98216 0.063535494 0.32141637 -0.13372002 0.0029101371 -2.98216 0 401100 -2.982162 -2.982162 -0.0043173938 0.030271207 -0.049323635 0.0061002463 -2.982162 0 401200 -2.9821621 -2.9821621 0.0011352339 0.017708921 -0.043178405 0.028875186 -2.9821621 0 401300 -2.9821621 -2.9821621 -0.029835595 -0.029532932 -0.020368942 -0.039604911 -2.9821621 0 401400 -2.9821621 -2.9821621 0.0018502845 0.00071078181 0.0011802046 0.0036598671 -2.9821621 0 401500 -2.9821621 -2.9821621 -1.2390626e-06 1.6030179e-05 2.6847072e-06 -2.2432074e-05 -2.9821621 0 401600 -2.9821621 -2.9821621 -3.4003369e-08 -1.3732463e-07 -2.3591424e-07 2.7122876e-07 -2.9821621 0 401700 -2.9821621 -2.9821621 2.8968564e-09 4.2911442e-09 -1.8307076e-08 2.2706501e-08 -2.9821621 0 401800 -2.9821621 -2.9821621 -4.4104279e-10 2.3068841e-10 -2.9773966e-09 1.4235799e-09 -2.9821621 0 401826 -2.9821621 -2.9821621 5.4208489e-10 3.3142973e-10 7.5186701e-10 5.4295794e-10 -2.9821621 0 Loop time of 5.85558 on 1 procs for 887 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 = -2.98200100747 -2.98216213705 -2.98216213705 Force two-norm initial, final = 0.0281962 1.37999e-12 Force max component initial, final = 0.02701 1.03205e-12 Final line search alpha, max atom move = 1 1.03205e-12 Iterations, force evaluations = 887 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6727 | 5.6727 | 5.6727 | 0.0 | 96.88 Neigh | 0.0081336 | 0.0081336 | 0.0081336 | 0.0 | 0.14 Comm | 0.045984 | 0.045984 | 0.045984 | 0.0 | 0.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.02 Other | | 0.1276 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401826 -2.9802999 -2.9802999 6.8182735 -1.7401064 1.6409783 20.553949 -2.9802999 0 401900 -2.9804681 -2.9804681 -1.1518729 -0.91640414 -0.44407425 -2.0951403 -2.9804681 0 402000 -2.9804698 -2.9804698 -0.10198751 -0.19087563 -0.086291607 -0.0287953 -2.9804698 0 402100 -2.9804699 -2.9804699 -0.043280554 -0.024123659 -0.048180672 -0.057537331 -2.9804699 0 402200 -2.9804699 -2.9804699 0.022019516 0.005616139 0.060718218 -0.00027580815 -2.9804699 0 402300 -2.9804699 -2.9804699 -0.010264453 -0.014410317 -0.0045946836 -0.01178836 -2.9804699 0 402400 -2.9804699 -2.9804699 0.0017861759 -0.0032965792 0.0051245576 0.0035305493 -2.9804699 0 402500 -2.9804699 -2.9804699 8.3540875e-05 0.00018335801 0.00025381716 -0.00018655254 -2.9804699 0 402541 -2.9804699 -2.9804699 -7.9671918e-07 7.9113495e-06 -5.9086297e-06 -4.3928774e-06 -2.9804699 0 Loop time of 4.81509 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98029988984 -2.98046992755 -2.98046992755 Force two-norm initial, final = 0.0294031 4.61418e-08 Force max component initial, final = 0.0282154 1.17526e-08 Final line search alpha, max atom move = 0.5 5.87629e-09 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6625 | 4.6625 | 4.6625 | 0.0 | 96.83 Neigh | 0.0069182 | 0.0069182 | 0.0069182 | 0.0 | 0.14 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.78 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.02 Other | | 0.1072 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402541 -2.978743 -2.978743 6.4021691 -1.8021519 1.5613951 19.447264 -2.978743 0 402600 -2.9788886 -2.9788886 -0.015301755 0.40657545 -0.061587929 -0.39089279 -2.9788886 0 402700 -2.9788937 -2.9788937 -0.018859634 0.030908153 -0.13281462 0.045327568 -2.9788937 0 402800 -2.9788938 -2.9788938 0.024071169 -0.0028222215 0.037258403 0.037777325 -2.9788938 0 402900 -2.9788938 -2.9788938 0.0042025755 0.0038064543 0.0021552549 0.0066460172 -2.9788938 0 403000 -2.9788938 -2.9788938 0.00080609552 0.00028221566 0.00086117109 0.0012748998 -2.9788938 0 403100 -2.9788938 -2.9788938 -0.00010602395 -6.8832734e-05 -0.00014054037 -0.00010869875 -2.9788938 0 403200 -2.9788938 -2.9788938 7.9089634e-06 9.1984104e-06 1.0990088e-05 3.5383922e-06 -2.9788938 0 403245 -2.9788938 -2.9788938 -1.9245145e-07 -7.0051651e-07 -6.3239935e-07 7.5556152e-07 -2.9788938 0 Loop time of 4.78824 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97874300957 -2.97889384428 -2.97889384428 Force two-norm initial, final = 0.0278335 2.50172e-09 Force max component initial, final = 0.0267079 1.03761e-09 Final line search alpha, max atom move = 0.5 5.18806e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6366 | 4.6366 | 4.6366 | 0.0 | 96.83 Neigh | 0.0066018 | 0.0066018 | 0.0066018 | 0.0 | 0.14 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1067 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403245 -2.9773848 -2.9773848 5.6436729 -1.7096104 1.3749359 17.265693 -2.9773848 0 403300 -2.9775018 -2.9775018 0.69049819 0.91693428 0.60553976 0.54902054 -2.9775018 0 403400 -2.9775039 -2.9775039 -0.0093435596 -0.12130095 0.054966326 0.038303946 -2.9775039 0 403500 -2.9775045 -2.9775045 -0.035796835 -0.077706919 -0.0011265889 -0.028556995 -2.9775045 0 403600 -2.9775046 -2.9775046 0.069440699 0.062210293 0.072808313 0.073303491 -2.9775046 0 403700 -2.9775046 -2.9775046 -0.011108489 -0.0053754721 -0.016892453 -0.011057542 -2.9775046 0 403800 -2.9775046 -2.9775046 0.0028410804 0.00096934067 0.0073059418 0.00024795885 -2.9775046 0 403900 -2.9775046 -2.9775046 -1.8662509e-05 7.822363e-05 -0.00015948655 2.5275395e-05 -2.9775046 0 403952 -2.9775046 -2.9775046 1.3348673e-08 7.9839238e-08 -2.6998806e-08 -1.2794412e-08 -2.9775046 0 Loop time of 4.73976 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97738475112 -2.9775046308 -2.9775046308 Force two-norm initial, final = 0.0247226 4.3349e-09 Force max component initial, final = 0.0237219 8.2997e-10 Final line search alpha, max atom move = 0.5 4.14985e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5893 | 4.5893 | 4.5893 | 0.0 | 96.82 Neigh | 0.0063541 | 0.0063541 | 0.0063541 | 0.0 | 0.13 Comm | 0.037125 | 0.037125 | 0.037125 | 0.0 | 0.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1061 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403952 -2.9762516 -2.9762516 4.7023259 -1.6008086 1.1299024 14.577884 -2.9762516 0 404000 -2.9763346 -2.9763346 0.28214892 0.12754641 0.63172484 0.087175514 -2.9763346 0 404100 -2.9763372 -2.9763372 -0.020886651 0.015967834 -0.068397601 -0.010230188 -2.9763372 0 404200 -2.9763374 -2.9763374 0.0093258978 -0.00077056652 0.053002302 -0.024254042 -2.9763374 0 404300 -2.9763374 -2.9763374 0.0030699859 -0.02015443 0.02186766 0.0074967272 -2.9763374 0 404400 -2.9763374 -2.9763374 -0.0034293255 -0.0048583791 -0.0026360967 -0.0027935006 -2.9763374 0 404500 -2.9763374 -2.9763374 -0.00061049855 -0.00061611388 -0.00036140479 -0.00085397698 -2.9763374 0 404600 -2.9763374 -2.9763374 -1.8494058e-06 2.9046114e-07 -9.5223932e-07 -4.8864391e-06 -2.9763374 0 404700 -2.9763374 -2.9763374 5.6450597e-07 1.911147e-07 5.4846178e-07 9.5394144e-07 -2.9763374 0 404800 -2.9763374 -2.9763374 1.121417e-06 1.4441606e-06 1.8280448e-06 9.2045553e-08 -2.9763374 0 404900 -2.9763374 -2.9763374 -4.3416198e-07 -5.8293043e-07 -5.281584e-07 -1.9139711e-07 -2.9763374 0 405000 -2.9763374 -2.9763374 4.7091871e-08 5.8760774e-08 4.607721e-08 3.643763e-08 -2.9763374 0 405007 -2.9763374 -2.9763374 3.0195851e-09 -5.1783008e-10 -1.9803613e-10 9.7746214e-09 -2.9763374 0 Loop time of 6.92079 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97625158904 -2.97633744543 -2.97633744543 Force two-norm initial, final = 0.0208897 2.48223e-11 Force max component initial, final = 0.0200369 1.34348e-11 Final line search alpha, max atom move = 0.5 6.71738e-12 Iterations, force evaluations = 1055 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7051 | 6.7051 | 6.7051 | 0.0 | 96.88 Neigh | 0.0051892 | 0.0051892 | 0.0051892 | 0.0 | 0.07 Comm | 0.055224 | 0.055224 | 0.055224 | 0.0 | 0.80 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.02 Other | | 0.1539 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405007 -2.9753474 -2.9753474 3.7961676 -1.2745665 0.89796982 11.765099 -2.9753474 0 405100 -2.9754034 -2.9754034 -0.013699299 -0.013400693 -0.015882887 -0.011814317 -2.9754034 0 405200 -2.9754034 -2.9754034 -0.0050812873 -0.0054209053 0.0050351872 -0.014858144 -2.9754034 0 405275 -2.9754034 -2.9754034 6.6820616e-06 -9.5421648e-05 -2.2252036e-05 0.00013771987 -2.9754034 0 Loop time of 1.76543 on 1 procs for 268 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97534742601 -2.97540342065 -2.97540342065 Force two-norm initial, final = 0.0168465 2.74096e-07 Force max component initial, final = 0.0161762 1.89354e-07 Final line search alpha, max atom move = 1 1.89354e-07 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7074 | 1.7074 | 1.7074 | 0.0 | 96.71 Neigh | 0.0043008 | 0.0043008 | 0.0043008 | 0.0 | 0.24 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 0.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Other | | 0.03948 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405275 -2.9746727 -2.9746727 2.8612967 -0.96346014 0.67852867 8.8688215 -2.9746727 0 405300 -2.9747022 -2.9747022 -0.28458882 1.1874475 -0.54921972 -1.4919942 -2.9747022 0 405400 -2.9747045 -2.9747045 0.027320996 0.028675865 0.022916795 0.030370327 -2.9747045 0 405500 -2.9747046 -2.9747046 -0.04243284 -0.029105877 -0.072011225 -0.026181418 -2.9747046 0 405600 -2.9747046 -2.9747046 0.0045314829 0.0051081191 0.0063304507 0.002155879 -2.9747046 0 405700 -2.9747046 -2.9747046 0.00088989676 0.00030386979 0.001207389 0.0011584315 -2.9747046 0 405800 -2.9747046 -2.9747046 0.00057282231 0.00059654202 0.000674045 0.00044787992 -2.9747046 0 405900 -2.9747046 -2.9747046 5.6794003e-05 0.00011601274 0.00020138743 -0.00014701816 -2.9747046 0 405948 -2.9747046 -2.9747046 1.7868391e-06 -1.4107548e-05 4.1408528e-05 -2.1940463e-05 -2.9747046 0 Loop time of 4.42374 on 1 procs for 673 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 = -2.97467272722 -2.9747045591 -2.9747045591 Force two-norm initial, final = 0.0126917 7.00002e-08 Force max component initial, final = 0.0121974 5.69606e-08 Final line search alpha, max atom move = 1 5.69606e-08 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.284 | 4.284 | 4.284 | 0.0 | 96.84 Neigh | 0.0045929 | 0.0045929 | 0.0045929 | 0.0 | 0.10 Comm | 0.034767 | 0.034767 | 0.034767 | 0.0 | 0.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.09952 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405948 -2.9742253 -2.9742253 1.8484386 -0.70206856 0.4253455 5.8220389 -2.9742253 0 406000 -2.974239 -2.974239 -0.0656926 -0.466553 0.11894846 0.15052675 -2.974239 0 406100 -2.9742394 -2.9742394 -0.0066340432 -0.012517538 0.003718235 -0.011102826 -2.9742394 0 406200 -2.9742394 -2.9742394 0.015203146 0.024676582 0.026670022 -0.0057371655 -2.9742394 0 406300 -2.9742394 -2.9742394 -3.8659104e-05 -0.00015297367 -6.9694367e-05 0.00010669072 -2.9742394 0 406303 -2.9742394 -2.9742394 -3.4486188e-06 -4.7107039e-07 -7.801463e-06 -2.073323e-06 -2.9742394 0 Loop time of 2.4107 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97422527415 -2.9742393744 -2.9742393744 Force two-norm initial, final = 0.00834353 3.21776e-07 Force max component initial, final = 0.00800881 6.76116e-08 Final line search alpha, max atom move = 0.5 3.38058e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.336 | 2.336 | 2.336 | 0.0 | 96.90 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.09 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.02 Other | | 0.05338 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 406303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406303 -2.9740024 -2.9740024 0.96790967 -0.29609795 0.25909246 2.9407345 -2.9740024 0 406400 -2.974006 -2.974006 0.0044550664 0.0048110056 0.0082924975 0.00026169618 -2.974006 0 406500 -2.974006 -2.974006 0.0087308609 0.0081425157 0.012556667 0.0054934 -2.974006 0 406600 -2.974006 -2.974006 1.779736e-05 2.1121335e-05 3.1768669e-05 5.0207708e-07 -2.974006 0 406658 -2.974006 -2.974006 1.4990408e-09 -7.0716532e-08 1.224913e-07 -4.7277648e-08 -2.974006 0 Loop time of 2.36732 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97400240219 -2.97400602763 -2.97400602763 Force two-norm initial, final = 0.00420889 6.26273e-09 Force max component initial, final = 0.00404586 1.2088e-09 Final line search alpha, max atom move = 0.5 6.044e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2962 | 2.2962 | 2.2962 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 0.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Other | | 0.05298 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406658 -2.974001 -2.974001 0.060516933 0.072424865 0.006409164 0.10271677 -2.974001 0 406700 -2.974001 -2.974001 0.0010273512 0.0010436282 0.00159565 0.00044277552 -2.974001 0 406800 -2.974001 -2.974001 0.00010230082 4.5258441e-05 0.00057662108 -0.00031497707 -2.974001 0 406802 -2.974001 -2.974001 -0.00013707897 0.00014382417 -0.00051582805 -3.9233038e-05 -2.974001 0 Loop time of 0.903276 on 1 procs for 144 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 = -2.97400101975 -2.97400102367 -2.97400102367 Force two-norm initial, final = 0.000175895 7.65894e-07 Force max component initial, final = 0.000141328 7.09732e-07 Final line search alpha, max atom move = 1 7.09732e-07 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87592 | 0.87592 | 0.87592 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071669 | 0.0071669 | 0.0071669 | 0.0 | 0.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Other | | 0.02 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406802 -2.9742219 -2.9742219 -0.93348556 0.18922312 -0.21834838 -2.7713314 -2.9742219 0 406900 -2.9742251 -2.9742251 0.026217773 0.025180347 0.034638869 0.018834103 -2.9742251 0 407000 -2.9742251 -2.9742251 0.013600425 0.011917936 0.019586917 0.0092964218 -2.9742251 0 407100 -2.9742251 -2.9742251 0.00036460496 0.00036838343 0.00051433686 0.00021109459 -2.9742251 0 407200 -2.9742251 -2.9742251 -1.4793662e-05 -4.1484593e-05 9.4791758e-06 -1.2375569e-05 -2.9742251 0 407300 -2.9742251 -2.9742251 -3.3654885e-07 6.4416227e-07 -4.2588881e-06 2.6050793e-06 -2.9742251 0 407392 -2.9742251 -2.9742251 2.0122674e-10 2.3979371e-09 -2.9719918e-09 1.1777349e-09 -2.9742251 0 Loop time of 3.94335 on 1 procs for 590 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 = -2.97422188489 -2.9742251105 -2.9742251105 Force two-norm initial, final = 0.00394804 5.80033e-12 Force max component initial, final = 0.00381309 4.08891e-12 Final line search alpha, max atom move = 1 4.08891e-12 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8221 | 3.8221 | 3.8221 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 0.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.02 Other | | 0.0892 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52055 ave 52055 max 52055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52055 Ave neighs/atom = 448.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407392 -2.9746668 -2.9746668 -1.7057264 0.64778474 -0.39440806 -5.370556 -2.9746668 0 407400 -2.9746758 -2.9746758 -0.28630239 0.93967561 1.0654044 -2.8639872 -2.9746758 0 407500 -2.9746796 -2.9746796 0.026387635 0.16715383 -0.086069123 -0.0019218044 -2.9746796 0 407600 -2.9746796 -2.9746796 0.003774524 0.017518967 -0.0096162952 0.0034209005 -2.9746796 0 407700 -2.9746796 -2.9746796 0.001338722 0.0013459624 0.00036510761 0.002305096 -2.9746796 0 407800 -2.9746796 -2.9746796 -4.1375057e-05 -2.2049056e-05 -6.4448408e-05 -3.7627709e-05 -2.9746796 0 407900 -2.9746796 -2.9746796 4.557974e-07 -5.9772809e-07 4.3626947e-07 1.5288508e-06 -2.9746796 0 408000 -2.9746796 -2.9746796 -1.5689998e-06 -1.4736939e-06 -4.5420619e-06 1.3087565e-06 -2.9746796 0 408100 -2.9746796 -2.9746796 1.217891e-09 8.400411e-09 -2.808582e-09 -1.938156e-09 -2.9746796 0 408122 -2.9746796 -2.9746796 -8.7974959e-11 -4.2418941e-09 3.4957135e-09 4.8225574e-10 -2.9746796 0 Loop time of 4.77888 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97466675838 -2.974679586 -2.974679586 Force two-norm initial, final = 0.00769542 1.151e-11 Force max component initial, final = 0.00738884 5.83513e-12 Final line search alpha, max atom move = 0.5 2.91757e-12 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6307 | 4.6307 | 4.6307 | 0.0 | 96.90 Neigh | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.05 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.02 Other | | 0.1072 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408122 -2.9753372 -2.9753372 -2.5451628 0.89911431 -0.56860653 -7.9659963 -2.9753372 0 408200 -2.9753645 -2.9753645 0.063137551 0.043980469 0.21167466 -0.066242476 -2.9753645 0 408300 -2.9753655 -2.9753655 0.031176197 0.010221775 -0.0089110849 0.0922179 -2.9753655 0 408400 -2.9753658 -2.9753658 0.060782699 0.066057636 0.074900834 0.041389626 -2.9753658 0 408500 -2.975366 -2.975366 -0.00042882867 0.018111683 -0.031153442 0.011755273 -2.975366 0 408600 -2.975366 -2.975366 -6.7308171e-05 0.00094558209 0.0011054749 -0.0022529815 -2.975366 0 408700 -2.975366 -2.975366 -5.2696375e-06 3.9930567e-05 8.518318e-05 -0.00014092266 -2.975366 0 408800 -2.975366 -2.975366 3.5743156e-06 5.7801169e-06 7.890151e-06 -2.947321e-06 -2.975366 0 408826 -2.975366 -2.975366 4.5382675e-08 3.018104e-07 3.0310317e-07 -4.6876556e-07 -2.975366 0 Loop time of 4.59763 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97533717243 -2.97536598825 -2.97536598825 Force two-norm initial, final = 0.0114045 1.69672e-09 Force max component initial, final = 0.0109582 6.44845e-10 Final line search alpha, max atom move = 0.5 3.22422e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4557 | 4.4557 | 4.4557 | 0.0 | 96.91 Neigh | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 0.05 Comm | 0.035954 | 0.035954 | 0.035954 | 0.0 | 0.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.1027 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 408826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408826 -2.9762365 -2.9762365 -3.3762892 1.1049666 -0.78271077 -10.451123 -2.9762365 0 408900 -2.9762866 -2.9762866 -0.32520964 0.1682145 -0.80478324 -0.33906018 -2.9762866 0 409000 -2.9762873 -2.9762873 -0.011341953 -0.027250183 0.0037643462 -0.010540023 -2.9762873 0 409100 -2.9762873 -2.9762873 -0.00042289734 0.0025304297 -0.0036431416 -0.00015598007 -2.9762873 0 409186 -2.9762873 -2.9762873 1.7113782e-06 -4.9371053e-06 2.5368342e-06 7.5344056e-06 -2.9762873 0 Loop time of 2.35438 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97623649696 -2.9762873225 -2.9762873225 Force two-norm initial, final = 0.0149569 1.90667e-07 Force max component initial, final = 0.0143738 4.29983e-08 Final line search alpha, max atom move = 0.5 2.14991e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2811 | 2.2811 | 2.2811 | 0.0 | 96.89 Neigh | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.09 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 0.80 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.02 Other | | 0.05192 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 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 : 409186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409186 -2.9773659 -2.9773659 -4.1130189 1.2691164 -0.91521937 -12.692954 -2.9773659 0 409200 -2.9774305 -2.9774305 -0.1007466 -4.1831493 3.6567533 0.22415622 -2.9774305 0 409300 -2.9774427 -2.9774427 -0.21963947 -0.19420589 -0.077040867 -0.38767164 -2.9774427 0 409400 -2.9774428 -2.9774428 0.051615598 0.036955983 0.027597729 0.090293082 -2.9774428 0 409500 -2.9774428 -2.9774428 -0.011899359 -0.0070900581 -0.010962694 -0.017645327 -2.9774428 0 409600 -2.9774428 -2.9774428 0.0014164872 0.0011191339 0.0021728674 0.00095746028 -2.9774428 0 409700 -2.9774428 -2.9774428 -0.00045359292 -0.00075770106 -0.00026408585 -0.00033899185 -2.9774428 0 409800 -2.9774428 -2.9774428 3.7840293e-06 5.6165984e-06 1.7526971e-06 3.9827923e-06 -2.9774428 0 409900 -2.9774428 -2.9774428 2.706472e-06 5.2608775e-06 3.1897306e-06 -3.3119202e-07 -2.9774428 0 410000 -2.9774428 -2.9774428 9.4764001e-07 1.9550597e-06 2.1783732e-06 -1.2905128e-06 -2.9774428 0 410100 -2.9774428 -2.9774428 2.9204326e-08 1.3939656e-07 2.5740572e-07 -3.091893e-07 -2.9774428 0 410200 -2.9774428 -2.9774428 -1.2253422e-08 1.8314469e-07 -3.5381147e-08 -1.8452381e-07 -2.9774428 0 410298 -2.9774428 -2.9774428 -7.5924499e-09 -6.8693048e-09 -5.4709144e-09 -1.0437131e-08 -2.9774428 0 Loop time of 7.47257 on 1 procs for 1112 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 = -2.97736587499 -2.97744283886 -2.97744283886 Force two-norm initial, final = 0.0181609 1.93845e-11 Force max component initial, final = 0.0174523 1.43508e-11 Final line search alpha, max atom move = 1 1.43508e-11 Iterations, force evaluations = 1112 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.245 | 7.245 | 7.245 | 0.0 | 96.96 Neigh | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.02 Comm | 0.057807 | 0.057807 | 0.057807 | 0.0 | 0.77 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.1665 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410298 -2.9787142 -2.9787142 -4.9171387 1.3746893 -1.1344064 -14.991699 -2.9787142 0 410300 -2.9787202 -2.9787202 -1.8769827 -2.8316262 -2.6262223 -0.17309971 -2.9787202 0 410400 -2.978821 -2.978821 0.020425141 0.24525435 -0.1392604 -0.044718532 -2.978821 0 410500 -2.9788212 -2.9788212 0.051786916 0.033909197 0.056405352 0.065046201 -2.9788212 0 410600 -2.9788212 -2.9788212 -0.01117579 -0.012392532 0.006342504 -0.027477341 -2.9788212 0 410700 -2.9788212 -2.9788212 0.00027993424 0.00048273034 -0.00022483369 0.00058190605 -2.9788212 0 410800 -2.9788212 -2.9788212 3.710655e-05 -1.8824515e-05 6.2079243e-05 6.8064923e-05 -2.9788212 0 410810 -2.9788212 -2.9788212 1.9921737e-06 -2.7020388e-07 7.0198481e-06 -7.73123e-07 -2.9788212 0 Loop time of 3.47649 on 1 procs for 512 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97871419031 -2.97882124526 -2.97882124526 Force two-norm initial, final = 0.0214211 1.12673e-08 Force max component initial, final = 0.0206061 9.64547e-09 Final line search alpha, max atom move = 0.5 4.82273e-09 Iterations, force evaluations = 512 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.369 | 3.369 | 3.369 | 0.0 | 96.91 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.05 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.02 Other | | 0.07829 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410810 -2.9802555 -2.9802555 -5.3696996 1.4925173 -1.2297885 -16.371828 -2.9802555 0 410900 -2.9803824 -2.9803824 -0.017985821 0.085819184 0.66135674 -0.80113339 -2.9803824 0 411000 -2.9803878 -2.9803878 -0.26173404 -0.50735917 -0.088238788 -0.18960417 -2.9803878 0 411100 -2.9803883 -2.9803883 0.088152779 0.11513012 0.040899222 0.10842899 -2.9803883 0 411200 -2.9803884 -2.9803884 0.035505473 0.073855786 0.0042202706 0.028440362 -2.9803884 0 411300 -2.9803884 -2.9803884 0.014109377 0.0020331139 0.010579055 0.029715962 -2.9803884 0 411400 -2.9803884 -2.9803884 -0.0041582836 0.005959231 -0.021316319 0.0028822372 -2.9803884 0 411500 -2.9803884 -2.9803884 -0.0045370169 -0.0053747135 -0.0034501779 -0.0047861594 -2.9803884 0 411600 -2.9803884 -2.9803884 0.00056943581 0.0020231792 -5.6514258e-05 -0.00025835746 -2.9803884 0 411700 -2.9803884 -2.9803884 8.7222571e-06 1.1706703e-05 1.5177678e-05 -7.1760996e-07 -2.9803884 0 411800 -2.9803884 -2.9803884 8.5671649e-07 6.9983785e-07 4.9546058e-07 1.3748511e-06 -2.9803884 0 411875 -2.9803884 -2.9803884 -2.5903145e-09 1.1168955e-08 -1.8568674e-08 -3.7122456e-10 -2.9803884 0 Loop time of 7.09038 on 1 procs for 1065 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98025548774 -2.98038838471 -2.98038838471 Force two-norm initial, final = 0.0234159 7.06542e-11 Force max component initial, final = 0.0224943 2.55034e-11 Final line search alpha, max atom move = 0.5 1.27517e-11 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8756 | 6.8756 | 6.8756 | 0.0 | 96.97 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.06 Comm | 0.053695 | 0.053695 | 0.053695 | 0.0 | 0.76 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.1557 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411875 -2.9819243 -2.9819243 -5.7411856 1.4534006 -1.3609459 -17.316011 -2.9819243 0 411900 -2.9820526 -2.9820526 -0.22075864 -0.66011791 -1.6866152 1.6844572 -2.9820526 0 412000 -2.9820693 -2.9820693 -0.47159925 -0.27088828 -0.83229459 -0.31161488 -2.9820693 0 412100 -2.9820733 -2.9820733 0.025931761 -0.14614654 0.238263 -0.014321174 -2.9820733 0 412200 -2.9820742 -2.9820742 -0.00091559532 0.10318159 -0.095769107 -0.010159269 -2.9820742 0 412300 -2.9820745 -2.9820745 0.0022159562 -0.020380254 0.0077947426 0.01923338 -2.9820745 0 412400 -2.9820745 -2.9820745 -2.0503349e-05 -1.9647811e-05 -4.3295836e-05 1.4335981e-06 -2.9820745 0 412480 -2.9820745 -2.9820745 -2.0366856e-07 -6.0620939e-07 -1.5655731e-07 1.51761e-07 -2.9820745 0 Loop time of 3.91923 on 1 procs for 605 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98192428063 -2.98207447946 -2.98207447946 Force two-norm initial, final = 0.024755 1.01567e-09 Force max component initial, final = 0.0237816 8.32098e-10 Final line search alpha, max atom move = 0.5 4.16049e-10 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7969 | 3.7969 | 3.7969 | 0.0 | 96.88 Neigh | 0.0039208 | 0.0039208 | 0.0039208 | 0.0 | 0.10 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 0.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.02 Other | | 0.08666 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412480 -2.9836076 -2.9836076 -5.678977 1.2606638 -1.4786697 -16.818925 -2.9836076 0 412500 -2.9837282 -2.9837282 0.96718459 0.53128439 2.0169482 0.35332121 -2.9837282 0 412600 -2.9837481 -2.9837481 -0.42025889 -0.90769922 -0.065451864 -0.28762558 -2.9837481 0 412700 -2.983752 -2.983752 0.061781335 -0.071511394 -0.033592401 0.2904478 -2.983752 0 412800 -2.9837526 -2.9837526 0.10217466 0.1184788 0.18101812 0.0070270594 -2.9837526 0 412900 -2.9837528 -2.9837528 -0.0013332547 0.009008719 0.01648475 -0.029493233 -2.9837528 0 413000 -2.9837528 -2.9837528 0.010776826 0.0068395766 0.016025032 0.0094658708 -2.9837528 0 413100 -2.9837528 -2.9837528 0.00016258397 -0.00092963022 -1.7738546e-06 0.001419156 -2.9837528 0 413184 -2.9837528 -2.9837528 -6.8056392e-05 -0.00012222852 -0.00022813654 0.00014619588 -2.9837528 0 Loop time of 4.56059 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98360755918 -2.98375276487 -2.98375276487 Force two-norm initial, final = 0.0240647 5.16801e-07 Force max component initial, final = 0.0230888 3.13074e-07 Final line search alpha, max atom move = 0.5 1.56537e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4172 | 4.4172 | 4.4172 | 0.0 | 96.86 Neigh | 0.0047162 | 0.0047162 | 0.0047162 | 0.0 | 0.10 Comm | 0.035752 | 0.035752 | 0.035752 | 0.0 | 0.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.102 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413184 -2.9851106 -2.9851106 -4.9594339 0.94507443 -1.223403 -14.599973 -2.9851106 0 413200 -2.9852051 -2.9852051 -0.036561035 -0.019200512 -0.54937382 0.45889123 -2.9852051 0 413300 -2.9852201 -2.9852201 -0.045582821 -0.12283234 -0.010600565 -0.0033155631 -2.9852201 0 413400 -2.9852203 -2.9852203 0.13260677 0.19376122 0.097014449 0.10704465 -2.9852203 0 413500 -2.9852204 -2.9852204 -0.009554844 -0.0089893244 -0.00041756191 -0.019257646 -2.9852204 0 413600 -2.9852204 -2.9852204 0.00062490232 -0.00041273334 -0.0030730096 0.0053604499 -2.9852204 0 413700 -2.9852204 -2.9852204 1.4402019e-05 -1.0314865e-06 7.7415094e-06 3.6496034e-05 -2.9852204 0 413800 -2.9852204 -2.9852204 5.8149783e-08 5.3085694e-08 3.5299943e-08 8.6063713e-08 -2.9852204 0 413900 -2.9852204 -2.9852204 3.8887069e-10 5.8036044e-10 1.1369193e-09 -5.5066767e-10 -2.9852204 0 413978 -2.9852204 -2.9852204 -7.6459212e-11 -6.7107207e-11 -8.6725788e-11 -7.554464e-11 -2.9852204 0 Loop time of 5.16071 on 1 procs for 794 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 = -2.98511061084 -2.98522035963 -2.98522035963 Force two-norm initial, final = 0.0208774 1.86826e-13 Force max component initial, final = 0.0200342 1.18972e-13 Final line search alpha, max atom move = 1 1.18972e-13 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0032 | 5.0032 | 5.0032 | 0.0 | 96.95 Neigh | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.04 Comm | 0.040341 | 0.040341 | 0.040341 | 0.0 | 0.78 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1139 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413978 -2.9861671 -2.9861671 -3.5078933 0.48245966 -0.80890021 -10.197239 -2.9861671 0 414000 -2.9862134 -2.9862134 -0.33677386 -1.6973722 1.262683 -0.5756324 -2.9862134 0 414100 -2.9862186 -2.9862186 -0.12768161 -0.11015891 -0.16859742 -0.1042885 -2.9862186 0 414200 -2.9862187 -2.9862187 -0.00982477 -0.059174397 0.038294368 -0.0085942806 -2.9862187 0 414300 -2.9862187 -2.9862187 0.0098722716 0.020099029 0.0014155061 0.0081022795 -2.9862187 0 414400 -2.9862187 -2.9862187 0.00022485086 0.00058027597 0.0017520812 -0.0016578046 -2.9862187 0 414500 -2.9862187 -2.9862187 5.7467311e-05 5.2463418e-05 7.6396209e-05 4.3542305e-05 -2.9862187 0 414556 -2.9862187 -2.9862187 5.2541498e-06 -3.1585076e-06 2.3559685e-06 1.6564989e-05 -2.9862187 0 Loop time of 3.80905 on 1 procs for 578 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 = -2.98616711124 -2.98621867152 -2.98621867152 Force two-norm initial, final = 0.0145531 2.36539e-08 Force max component initial, final = 0.0139879 2.2724e-08 Final line search alpha, max atom move = 1 2.2724e-08 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6917 | 3.6917 | 3.6917 | 0.0 | 96.92 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.05 Comm | 0.030093 | 0.030093 | 0.030093 | 0.0 | 0.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Other | | 0.08479 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414556 -2.9865146 -2.9865146 -1.030498 0.10407188 -0.12255928 -3.0730066 -2.9865146 0 414600 -2.9865191 -2.9865191 0.32040151 0.22990861 0.10401738 0.62727855 -2.9865191 0 414700 -2.9865193 -2.9865193 0.0032603222 -0.0002443473 0.00087555623 0.0091497577 -2.9865193 0 414800 -2.9865193 -2.9865193 0.0066751196 0.004447263 0.0001312507 0.015446845 -2.9865193 0 414900 -2.9865193 -2.9865193 7.2666988e-05 -0.00010961918 -2.5754131e-05 0.00035337427 -2.9865193 0 414914 -2.9865193 -2.9865193 -4.0636061e-05 -8.476438e-06 -7.2826045e-05 -4.0605699e-05 -2.9865193 0 Loop time of 2.34815 on 1 procs for 358 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98651460306 -2.98651929348 -2.98651929348 Force two-norm initial, final = 0.00438253 1.269e-07 Force max component initial, final = 0.00421434 9.98685e-08 Final line search alpha, max atom move = 0.5 4.99342e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2773 | 2.2773 | 2.2773 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.78 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.02 Other | | 0.05211 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414914 -2.9860336 -2.9860336 1.7215071 -0.50562911 0.61386835 5.0562821 -2.9860336 0 415000 -2.9860452 -2.9860452 0.18842392 0.0707183 0.0073552933 0.48719816 -2.9860452 0 415100 -2.9860455 -2.9860455 0.008494697 -0.027065914 -0.03879679 0.091346796 -2.9860455 0 415200 -2.9860455 -2.9860455 -0.0011332572 -0.0063801522 -0.0063448855 0.009325266 -2.9860455 0 415300 -2.9860455 -2.9860455 0.0064678593 0.015174919 0.018079851 -0.013851193 -2.9860455 0 415400 -2.9860455 -2.9860455 -0.00087492102 -0.00096564975 -0.00094171325 -0.00071740005 -2.9860455 0 415500 -2.9860455 -2.9860455 2.3322198e-05 -4.0609807e-05 -4.2609171e-05 0.00015318557 -2.9860455 0 415600 -2.9860455 -2.9860455 1.8565119e-05 3.4076681e-05 4.3524497e-05 -2.1905819e-05 -2.9860455 0 415625 -2.9860455 -2.9860455 9.7231575e-09 -3.1351966e-06 9.7149253e-07 2.1928736e-06 -2.9860455 0 Loop time of 4.76996 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98603357352 -2.98604554057 -2.98604554057 Force two-norm initial, final = 0.00727939 5.88038e-09 Force max component initial, final = 0.00693376 4.30007e-09 Final line search alpha, max atom move = 0.5 2.15003e-09 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.627 | 4.627 | 4.627 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036774 | 0.036774 | 0.036774 | 0.0 | 0.77 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.02 Other | | 0.1052 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415625 -2.9848582 -2.9848582 4.3448306 -0.9417647 1.3415224 12.634734 -2.9848582 0 415700 -2.9849222 -2.9849222 0.21576316 0.16079681 0.3452889 0.14120379 -2.9849222 0 415800 -2.9849265 -2.9849265 0.12279331 0.17454256 0.1856505 0.0081868827 -2.9849265 0 415900 -2.9849272 -2.9849272 0.088801703 0.0130213 0.078495036 0.17488877 -2.9849272 0 416000 -2.9849276 -2.9849276 -0.032133843 -0.045339833 -0.016409241 -0.034652455 -2.9849276 0 416100 -2.9849276 -2.9849276 -0.00087117007 0.001525075 -0.0011404041 -0.0029981811 -2.9849276 0 416200 -2.9849276 -2.9849276 0.00096528852 0.00043331348 0.0012215767 0.0012409753 -2.9849276 0 416250 -2.9849276 -2.9849276 -4.6935102e-08 -1.189303e-05 -5.2457942e-06 1.6998019e-05 -2.9849276 0 Loop time of 4.11204 on 1 procs for 625 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 = -2.9848582039 -2.98492760607 -2.98492760607 Force two-norm initial, final = 0.0181068 3.68415e-08 Force max component initial, final = 0.0173281 2.33107e-08 Final line search alpha, max atom move = 1 2.33107e-08 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9828 | 3.9828 | 3.9828 | 0.0 | 96.86 Neigh | 0.0042572 | 0.0042572 | 0.0042572 | 0.0 | 0.10 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 0.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.02 Other | | 0.09197 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416250 -2.983286 -2.983286 5.8842905 -1.5507163 1.7618088 17.441779 -2.983286 0 416300 -2.9834114 -2.9834114 0.24445639 0.12361066 -0.024126879 0.63388538 -2.9834114 0 416400 -2.9834152 -2.9834152 -0.041307408 -0.048803727 -0.040560662 -0.034557836 -2.9834152 0 416500 -2.9834153 -2.9834153 0.0052676435 0.013346225 0.01606002 -0.013603314 -2.9834153 0 416600 -2.9834153 -2.9834153 0.0025006008 0.00041985722 -0.00037655599 0.0074585012 -2.9834153 0 416700 -2.9834153 -2.9834153 -0.0010833342 -0.0017855161 -0.00036636273 -0.0010981237 -2.9834153 0 416800 -2.9834153 -2.9834153 -0.00051863175 -0.00059613086 -0.00022920223 -0.00073056216 -2.9834153 0 416900 -2.9834153 -2.9834153 -1.20933e-06 2.2472511e-06 -3.9507018e-06 -1.9245391e-06 -2.9834153 0 416957 -2.9834153 -2.9834153 1.4567842e-07 2.4112125e-07 5.4884652e-08 1.4102935e-07 -2.9834153 0 Loop time of 4.71973 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98328598186 -2.98341527495 -2.98341527495 Force two-norm initial, final = 0.0250283 4.09043e-10 Force max component initial, final = 0.0239271 3.30945e-10 Final line search alpha, max atom move = 0.5 1.65472e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5713 | 4.5713 | 4.5713 | 0.0 | 96.86 Neigh | 0.006516 | 0.006516 | 0.006516 | 0.0 | 0.14 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 0.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.02 Other | | 0.1044 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416957 -2.9815956 -2.9815956 6.5728781 -1.7980286 1.8200761 19.696587 -2.9815956 0 417000 -2.9817509 -2.9817509 -0.59661669 0.5398792 -1.5509879 -0.77874141 -2.9817509 0 417100 -2.9817551 -2.9817551 0.059072982 0.10789393 -0.06139919 0.1307242 -2.9817551 0 417200 -2.9817553 -2.9817553 -0.012335196 -0.050390317 0.015614728 -0.0022299999 -2.9817553 0 417300 -2.9817553 -2.9817553 0.010282651 0.034290014 0.054591714 -0.058033775 -2.9817553 0 417400 -2.9817553 -2.9817553 -0.00014297707 0.00063929309 0.00043626447 -0.0015044888 -2.9817553 0 417500 -2.9817553 -2.9817553 3.1121548e-05 5.9008145e-06 1.859084e-06 8.5604745e-05 -2.9817553 0 417600 -2.9817553 -2.9817553 -2.4642057e-06 -2.2640926e-06 -2.148897e-06 -2.9796276e-06 -2.9817553 0 417660 -2.9817553 -2.9817553 2.9395092e-08 3.2620297e-08 3.018924e-08 2.5375738e-08 -2.9817553 0 Loop time of 4.68712 on 1 procs for 703 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98159561529 -2.98175528121 -2.98175528121 Force two-norm initial, final = 0.0282369 1.86633e-10 Force max component initial, final = 0.02703 4.479e-11 Final line search alpha, max atom move = 0.5 2.2395e-11 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5428 | 4.5428 | 4.5428 | 0.0 | 96.92 Neigh | 0.0052702 | 0.0052702 | 0.0052702 | 0.0 | 0.11 Comm | 0.035356 | 0.035356 | 0.035356 | 0.0 | 0.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417660 -2.9808094 -2.9808094 3.5480809 0.83602959 -0.62293458 10.431148 -2.9808094 0 417700 -2.9808542 -2.9808542 0.15881175 0.13009074 0.20475758 0.14158693 -2.9808542 0 417800 -2.9808556 -2.9808556 0.031439058 0.027760639 -0.0059302349 0.07248677 -2.9808556 0 417900 -2.9808557 -2.9808557 0.033403744 0.031996432 0.010298263 0.057916538 -2.9808557 0 418000 -2.9808557 -2.9808557 0.013037163 0.012550194 0.0072099287 0.019351365 -2.9808557 0 418100 -2.9808557 -2.9808557 0.003887407 -0.0051152203 0.0068070982 0.0099703431 -2.9808557 0 418200 -2.9808557 -2.9808557 0.00012110264 -0.000111352 0.00036747353 0.0001071864 -2.9808557 0 418300 -2.9808557 -2.9808557 3.7721556e-06 5.1216781e-06 6.6090671e-06 -4.1427833e-07 -2.9808557 0 418367 -2.9808557 -2.9808557 6.3551603e-08 6.1611054e-08 4.3974279e-08 8.5069475e-08 -2.9808557 0 Loop time of 4.91967 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98080939408 -2.98085567119 -2.98085567119 Force two-norm initial, final = 0.0148991 2.50501e-09 Force max component initial, final = 0.0143208 5.72171e-10 Final line search alpha, max atom move = 0.5 2.86085e-10 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7675 | 4.7675 | 4.7675 | 0.0 | 96.91 Neigh | 0.0043666 | 0.0043666 | 0.0043666 | 0.0 | 0.09 Comm | 0.037736 | 0.037736 | 0.037736 | 0.0 | 0.77 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.1091 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418367 -2.9790256 -2.9790256 6.8161294 -1.6086259 1.4383836 20.61863 -2.9790256 0 418400 -2.9791846 -2.9791846 -0.1049043 -0.25427997 0.077203441 -0.13763638 -2.9791846 0 418500 -2.9791927 -2.9791927 -0.17661898 0.10735329 -0.37009523 -0.26711499 -2.9791927 0 418600 -2.9791934 -2.9791934 -0.015930265 -0.015922842 -0.0052619397 -0.026606015 -2.9791934 0 418700 -2.9791934 -2.9791934 -0.010472421 -0.0071258643 -7.4766604e-06 -0.024283921 -2.9791934 0 418800 -2.9791934 -2.9791934 -0.0034528402 -0.0037285837 -0.0018359358 -0.0047940012 -2.9791934 0 418900 -2.9791934 -2.9791934 -0.00049058016 -0.00063406176 -0.00019472219 -0.00064295653 -2.9791934 0 418992 -2.9791934 -2.9791934 -0.00016101348 -0.00024490636 -0.00017114214 -6.6991948e-05 -2.9791934 0 Loop time of 4.10334 on 1 procs for 625 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 = -2.97902561546 -2.97919342645 -2.97919342645 Force two-norm initial, final = 0.029447 4.28567e-07 Force max component initial, final = 0.0283138 3.36492e-07 Final line search alpha, max atom move = 1 3.36492e-07 Iterations, force evaluations = 625 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9736 | 3.9736 | 3.9736 | 0.0 | 96.84 Neigh | 0.0056787 | 0.0056787 | 0.0056787 | 0.0 | 0.14 Comm | 0.032535 | 0.032535 | 0.032535 | 0.0 | 0.79 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.02 Other | | 0.09074 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418992 -2.9775639 -2.9775639 6.0950036 -1.6874733 1.3407452 18.631739 -2.9775639 0 419000 -2.9776576 -2.9776576 -3.583161 -3.3274072 -5.1536341 -2.2684417 -2.9776576 0 419100 -2.9776983 -2.9776983 0.93985519 1.6376837 0.41722878 0.7646531 -2.9776983 0 419200 -2.9777016 -2.9777016 -0.25274605 -0.18789367 -0.41176241 -0.15858206 -2.9777016 0 419300 -2.9777019 -2.9777019 0.055227979 0.040741016 0.024625948 0.10031697 -2.9777019 0 419400 -2.9777019 -2.9777019 0.00077172138 -0.0057581065 -0.0014712179 0.0095444885 -2.9777019 0 419500 -2.9777019 -2.9777019 -0.0023397298 -0.0002972186 0.0032042853 -0.0099262559 -2.9777019 0 419600 -2.9777019 -2.9777019 4.4509539e-06 -5.2637294e-05 -5.9346522e-05 0.00012533668 -2.9777019 0 419698 -2.9777019 -2.9777019 -3.630051e-07 -4.8808689e-07 -1.6481309e-07 -4.3611532e-07 -2.9777019 0 Loop time of 4.66729 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9775638814 -2.97770191221 -2.97770191221 Force two-norm initial, final = 0.0266411 2.98531e-08 Force max component initial, final = 0.0255967 5.93205e-09 Final line search alpha, max atom move = 0.5 2.96603e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5201 | 4.5201 | 4.5201 | 0.0 | 96.85 Neigh | 0.0060871 | 0.0060871 | 0.0060871 | 0.0 | 0.13 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1039 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419698 -2.9763228 -2.9763228 5.1673014 -1.6411098 1.1279645 16.01505 -2.9763228 0 419700 -2.9763295 -2.9763295 0.43021409 2.0117257 1.6319641 -2.3530475 -2.9763295 0 419800 -2.9764244 -2.9764244 -0.43161634 -0.39041444 -0.25411623 -0.65031836 -2.9764244 0 419900 -2.9764254 -2.9764254 -0.025301272 0.070320434 -0.096470772 -0.049753478 -2.9764254 0 420000 -2.9764255 -2.9764255 -0.025506069 -0.094474056 0.019457272 -0.0015014221 -2.9764255 0 420100 -2.9764256 -2.9764256 -0.001308324 0.0060980634 0.0081462638 -0.018169299 -2.9764256 0 420200 -2.9764256 -2.9764256 -0.0073480923 -0.0035661066 -0.0042944703 -0.0141837 -2.9764256 0 420300 -2.9764256 -2.9764256 -0.0010701933 -0.0013766028 -0.0011203957 -0.00071358139 -2.9764256 0 420393 -2.9764256 -2.9764256 -4.0456882e-05 -5.2533602e-05 -4.8535536e-05 -2.0301506e-05 -2.9764256 0 Loop time of 4.67034 on 1 procs for 695 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 = -2.97632275403 -2.97642556406 -2.97642556406 Force two-norm initial, final = 0.0229216 1.02535e-07 Force max component initial, final = 0.022011 7.22325e-08 Final line search alpha, max atom move = 1 7.22325e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5229 | 4.5229 | 4.5229 | 0.0 | 96.84 Neigh | 0.0060701 | 0.0060701 | 0.0060701 | 0.0 | 0.13 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 0.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.1039 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420393 -2.9753105 -2.9753105 4.2859798 -1.3156367 0.9277764 13.2458 -2.9753105 0 420400 -2.9753588 -2.9753588 -0.049260664 -0.33761435 -0.20228642 0.39211879 -2.9753588 0 420500 -2.9753809 -2.9753809 0.10188009 0.19822444 0.13362132 -0.026205477 -2.9753809 0 420600 -2.9753809 -2.9753809 0.0045315172 0.00062433102 0.0044293998 0.0085408208 -2.9753809 0 420700 -2.9753809 -2.9753809 0.0051676025 0.0067542957 0.011808026 -0.0030595144 -2.9753809 0 420800 -2.9753809 -2.9753809 -5.6065313e-05 -9.1746879e-05 -7.6806463e-05 3.5740226e-07 -2.9753809 0 Loop time of 2.6541 on 1 procs for 407 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97531053528 -2.97538093391 -2.97538093391 Force two-norm initial, final = 0.0189426 1.79959e-07 Force max component initial, final = 0.0182116 1.26186e-07 Final line search alpha, max atom move = 0.5 6.30931e-08 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5696 | 2.5696 | 2.5696 | 0.0 | 96.82 Neigh | 0.0040359 | 0.0040359 | 0.0040359 | 0.0 | 0.15 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.79 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.02 Other | | 0.05913 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420800 -2.9745284 -2.9745284 3.2923776 -1.0966078 0.7062099 10.267531 -2.9745284 0 420900 -2.9745711 -2.9745711 -0.01839671 0.021359877 -0.0082345768 -0.068315432 -2.9745711 0 421000 -2.9745712 -2.9745712 -0.018247016 -0.00014037955 -0.010035735 -0.044564935 -2.9745712 0 421100 -2.9745712 -2.9745712 -0.00084046409 -0.00072806069 -0.00052879033 -0.0012645413 -2.9745712 0 421152 -2.9745712 -2.9745712 1.0442344e-05 9.6206158e-06 1.0459707e-05 1.124671e-05 -2.9745712 0 Loop time of 2.35244 on 1 procs for 352 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97452839597 -2.97457115708 -2.97457115708 Force two-norm initial, final = 0.0146901 4.82141e-08 Force max component initial, final = 0.0141211 1.54678e-08 Final line search alpha, max atom move = 0.5 7.73388e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2771 | 2.2771 | 2.2771 | 0.0 | 96.80 Neigh | 0.0035739 | 0.0035739 | 0.0035739 | 0.0 | 0.15 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.78 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.02 Other | | 0.05287 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421152 -2.9739733 -2.9739733 2.3632467 -0.78127743 0.51117396 7.3598436 -2.9739733 0 421200 -2.9739944 -2.9739944 -0.11372843 -0.018951102 -0.08826296 -0.23397122 -2.9739944 0 421300 -2.9739952 -2.9739952 -0.028551121 -0.087769314 0.023698179 -0.021582228 -2.9739952 0 421400 -2.9739952 -2.9739952 0.022600192 -0.01165736 0.00074344144 0.078714496 -2.9739952 0 421500 -2.9739952 -2.9739952 0.0022200591 0.0042193807 0.0016493814 0.00079141529 -2.9739952 0 421600 -2.9739952 -2.9739952 -4.7414479e-05 0.00010532072 -0.0003619962 0.00011443205 -2.9739952 0 421700 -2.9739952 -2.9739952 -0.00010964462 -6.5259272e-05 -0.00013234492 -0.00013132967 -2.9739952 0 421800 -2.9739952 -2.9739952 7.9949113e-06 -6.9832234e-05 0.00010586766 -1.2050693e-05 -2.9739952 0 421863 -2.9739952 -2.9739952 4.1671333e-08 2.1771658e-05 -2.2533832e-06 -1.939326e-05 -2.9739952 0 Loop time of 4.73309 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97397327734 -2.97399524264 -2.97399524264 Force two-norm initial, final = 0.0105224 4.944e-08 Force max component initial, final = 0.0101246 2.99562e-08 Final line search alpha, max atom move = 0.5 1.49781e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5872 | 4.5872 | 4.5872 | 0.0 | 96.92 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.02 Other | | 0.1064 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 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 : 421863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421863 -2.9736428 -2.9736428 1.3647497 -0.52755266 0.28459133 4.3372104 -2.9736428 0 421900 -2.9736502 -2.9736502 -0.13132775 -0.17529435 -0.043308014 -0.17538088 -2.9736502 0 422000 -2.9736507 -2.9736507 -0.028622975 0.018737514 -0.016927502 -0.087678937 -2.9736507 0 422100 -2.9736507 -2.9736507 0.012075206 0.0049412531 0.020744833 0.010539532 -2.9736507 0 422200 -2.9736507 -2.9736507 -0.00069138529 -0.0030950372 -0.0019284467 0.002949328 -2.9736507 0 422300 -2.9736507 -2.9736507 0.00016346311 0.0003307419 0.00016264048 -2.9930549e-06 -2.9736507 0 422400 -2.9736507 -2.9736507 -0.00013470588 -0.00038978688 -0.00020781891 0.00019348815 -2.9736507 0 422500 -2.9736507 -2.9736507 -9.2118768e-09 -1.5996704e-08 1.221141e-07 -1.3375303e-07 -2.9736507 0 422572 -2.9736507 -2.9736507 2.526905e-09 -1.8322412e-08 -1.5067444e-08 4.0970571e-08 -2.9736507 0 Loop time of 4.67402 on 1 procs for 709 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 = -2.97364280384 -2.9736506647 -2.9736506647 Force two-norm initial, final = 0.00621285 8.47754e-11 Force max component initial, final = 0.00596757 5.63714e-11 Final line search alpha, max atom move = 1 5.63714e-11 Iterations, force evaluations = 709 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5317 | 4.5317 | 4.5317 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036846 | 0.036846 | 0.036846 | 0.0 | 0.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1045 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422572 -2.9735329 -2.9735329 0.5220487 -0.075984921 0.14214825 1.4999828 -2.9735329 0 422600 -2.9735337 -2.9735337 0.054931316 0.03212468 0.059528481 0.073140788 -2.9735337 0 422700 -2.9735338 -2.9735338 0.022424403 0.018500406 0.018991221 0.029781582 -2.9735338 0 422800 -2.9735338 -2.9735338 0.00054990104 0.0024729064 0.0006367193 -0.0014599225 -2.9735338 0 422900 -2.9735338 -2.9735338 -9.9685869e-06 9.5672896e-06 5.2155874e-06 -4.4688638e-05 -2.9735338 0 422927 -2.9735338 -2.9735338 7.9368116e-09 9.8606705e-08 -1.3769181e-07 6.2895541e-08 -2.9735338 0 Loop time of 2.43267 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97353285628 -2.97353379942 -2.97353379942 Force two-norm initial, final = 0.00213969 1.16128e-08 Force max component initial, final = 0.00206405 2.51517e-09 Final line search alpha, max atom move = 0.5 1.25759e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3613 | 2.3613 | 2.3613 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 0.75 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Other | | 0.05277 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 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 : 422927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422927 -2.9736423 -2.9736423 -0.40415305 0.17931078 -0.089792515 -1.3019774 -2.9736423 0 423000 -2.973643 -2.973643 0.00028390559 0.12991399 -0.037333352 -0.091728919 -2.973643 0 423100 -2.9736431 -2.9736431 0.013078956 0.011345218 0.007364424 0.020527226 -2.9736431 0 423200 -2.9736431 -2.9736431 -0.003162077 -0.0013942892 -0.0026732474 -0.0054186944 -2.9736431 0 423300 -2.9736431 -2.9736431 6.961857e-05 0.00029300442 0.00035930155 -0.00044345026 -2.9736431 0 423305 -2.9736431 -2.9736431 -0.00021152456 -0.00041112909 -0.00028436063 6.0916035e-05 -2.9736431 0 Loop time of 2.49466 on 1 procs for 378 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 = -2.97364232312 -2.97364306602 -2.97364306602 Force two-norm initial, final = 0.00187002 6.93743e-07 Force max component initial, final = 0.00179165 5.65735e-07 Final line search alpha, max atom move = 1 5.65735e-07 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4194 | 2.4194 | 2.4194 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.78 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.02 Other | | 0.05536 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423305 -2.9739731 -2.9739731 -1.3280044 0.4276278 -0.28872276 -4.1229183 -2.9739731 0 423400 -2.9739804 -2.9739804 0.088100495 -0.0014872969 0.18938196 0.076406826 -2.9739804 0 423500 -2.9739804 -2.9739804 0.014425512 0.019219018 -0.0074218947 0.031479412 -2.9739804 0 423600 -2.9739804 -2.9739804 0.0035552791 0.0024093064 0.011470841 -0.0032143099 -2.9739804 0 423700 -2.9739804 -2.9739804 0.0031105011 0.0023853416 0.0022717617 0.0046744 -2.9739804 0 423769 -2.9739804 -2.9739804 7.3765492e-05 -0.0003507828 0.00062887748 -5.6798199e-05 -2.9739804 0 Loop time of 3.13008 on 1 procs for 464 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 = -2.97397311742 -2.97398040116 -2.97398040116 Force two-norm initial, final = 0.00588937 1.05721e-06 Force max component initial, final = 0.00567337 8.65288e-07 Final line search alpha, max atom move = 1 8.65288e-07 Iterations, force evaluations = 464 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0361 | 3.0361 | 3.0361 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 0.77 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.02 Other | | 0.06927 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423769 -2.9745267 -2.9745267 -2.120614 0.74733135 -0.426129 -6.6830443 -2.9745267 0 423800 -2.9745457 -2.9745457 -0.16980067 0.66797295 -0.86244733 -0.31492764 -2.9745457 0 423900 -2.9745467 -2.9745467 -0.024742442 -0.040388522 -0.018466781 -0.015372023 -2.9745467 0 424000 -2.9745467 -2.9745467 0.0028945704 0.0049129375 -0.00046308894 0.0042338628 -2.9745467 0 424100 -2.9745467 -2.9745467 0.00070209751 0.0025334192 -0.00046009194 3.296531e-05 -2.9745467 0 424195 -2.9745467 -2.9745467 -0.00013920984 -0.00012933969 -5.5284772e-05 -0.00023300505 -2.9745467 0 Loop time of 2.89481 on 1 procs for 426 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 = -2.97452670292 -2.9745467222 -2.9745467222 Force two-norm initial, final = 0.00956102 3.76138e-07 Force max component initial, final = 0.00919528 3.20595e-07 Final line search alpha, max atom move = 1 3.20595e-07 Iterations, force evaluations = 426 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8053 | 2.8053 | 2.8053 | 0.0 | 96.91 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.07 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.02 Other | | 0.06433 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 424195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424195 -2.9753066 -2.9753066 -2.9651639 0.96271398 -0.62376852 -9.2344371 -2.9753066 0 424200 -2.9753327 -2.9753327 0.70186302 -1.00654 3.4970533 -0.38492431 -2.9753327 0 424300 -2.9753454 -2.9753454 -0.135011 -0.017339954 -0.22326064 -0.16443242 -2.9753454 0 424400 -2.9753457 -2.9753457 0.0096763706 0.038558623 -0.0079891054 -0.0015404053 -2.9753457 0 424500 -2.9753457 -2.9753457 0.039752902 0.02899455 0.038375279 0.051888878 -2.9753457 0 424600 -2.9753457 -2.9753457 -0.017687752 -0.0098094338 -0.0213041 -0.021949723 -2.9753457 0 424700 -2.9753457 -2.9753457 -0.00011680868 -0.00031997039 -0.0004006882 0.00037023255 -2.9753457 0 424800 -2.9753457 -2.9753457 6.2860146e-06 4.9556794e-06 -3.1865642e-06 1.7088929e-05 -2.9753457 0 424900 -2.9753457 -2.9753457 -5.9457999e-08 -2.1281833e-07 2.869111e-07 -2.5246676e-07 -2.9753457 0 425000 -2.9753457 -2.9753457 2.2949879e-07 -2.3693294e-07 3.8123295e-07 5.4419637e-07 -2.9753457 0 425100 -2.9753457 -2.9753457 -4.8355969e-09 -6.5423228e-11 -3.5944355e-08 2.1502988e-08 -2.9753457 0 425200 -2.9753457 -2.9753457 -1.8000933e-10 -2.0306266e-10 -2.487607e-10 -8.8204642e-11 -2.9753457 0 425239 -2.9753457 -2.9753457 1.4421332e-11 3.0672702e-11 6.9931375e-12 5.5981552e-12 -2.9753457 0 Loop time of 6.96855 on 1 procs for 1044 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 = -2.97530664337 -2.97534569056 -2.97534569056 Force two-norm initial, final = 0.0132056 5.09961e-14 Force max component initial, final = 0.0127036 4.21844e-14 Final line search alpha, max atom move = 1 4.21844e-14 Iterations, force evaluations = 1044 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.756 | 6.756 | 6.756 | 0.0 | 96.95 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.04 Comm | 0.054062 | 0.054062 | 0.054062 | 0.0 | 0.78 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.02 Other | | 0.1546 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 425239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425239 -2.9763159 -2.9763159 -3.7804538 1.1220364 -0.80297146 -11.660426 -2.9763159 0 425300 -2.976378 -2.976378 0.10397687 0.026111366 0.3556988 -0.069879554 -2.976378 0 425400 -2.9763796 -2.9763796 0.035675726 -0.11090356 0.057309152 0.16062159 -2.9763796 0 425500 -2.9763797 -2.9763797 -0.0031241254 0.00045210632 0.017799553 -0.027624036 -2.9763797 0 425600 -2.9763797 -2.9763797 0.0023371994 0.004561408 -0.0004787376 0.0029289279 -2.9763797 0 425700 -2.9763797 -2.9763797 0.002024703 -0.0012109692 0.0058131509 0.0014719274 -2.9763797 0 425789 -2.9763797 -2.9763797 -1.3540519e-05 -2.3153493e-05 -2.8952066e-06 -1.4572859e-05 -2.9763797 0 Loop time of 3.65497 on 1 procs for 550 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 = -2.97631590024 -2.97637969627 -2.97637969627 Force two-norm initial, final = 0.0166662 3.81308e-08 Force max component initial, final = 0.0160371 3.18329e-08 Final line search alpha, max atom move = 1 3.18329e-08 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5428 | 3.5428 | 3.5428 | 0.0 | 96.93 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.05 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 0.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.02 Other | | 0.08124 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 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 : 425789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425789 -2.977554 -2.977554 -4.4948901 1.2757927 -0.92425286 -13.83621 -2.977554 0 425800 -2.9776283 -2.9776283 -0.055969408 -0.74717472 -0.86107414 1.4403406 -2.9776283 0 425900 -2.9776459 -2.9776459 -0.08464346 -0.061702685 -0.24855192 0.056324227 -2.9776459 0 426000 -2.977646 -2.977646 0.0050571118 -0.094420402 0.023542163 0.086049574 -2.977646 0 426100 -2.977646 -2.977646 0.02043335 0.010958925 0.011965283 0.038375841 -2.977646 0 426200 -2.977646 -2.977646 0.00010935866 -0.00037972419 -0.00073242102 0.0014402212 -2.977646 0 426300 -2.977646 -2.977646 0.00029074882 0.0015137853 0.0012562084 -0.0018977473 -2.977646 0 426400 -2.977646 -2.977646 -7.453791e-06 -2.2886458e-05 -1.1752499e-05 1.2277584e-05 -2.977646 0 426495 -2.977646 -2.977646 -1.923549e-10 7.0847045e-09 -2.5966025e-09 -5.0651667e-09 -2.977646 0 Loop time of 4.69932 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9775539571 -2.9776460159 -2.9776460159 Force two-norm initial, final = 0.0197746 3.31914e-10 Force max component initial, final = 0.0190237 5.94186e-11 Final line search alpha, max atom move = 0.5 2.97093e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5554 | 4.5554 | 4.5554 | 0.0 | 96.94 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.04 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 0.77 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.02 Other | | 0.105 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 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 : 426495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426495 -2.9790057 -2.9790057 -5.2080909 1.4036874 -1.0701474 -15.957813 -2.9790057 0 426500 -2.9790872 -2.9790872 1.7532245 0.33392173 6.4656485 -1.5398967 -2.9790872 0 426600 -2.9791272 -2.9791272 -0.047245061 0.51009118 -0.28091829 -0.37090808 -2.9791272 0 426700 -2.9791284 -2.9791284 -0.0054781713 -0.039568408 0.045742338 -0.022608444 -2.9791284 0 426800 -2.9791284 -2.9791284 -0.0065367823 -0.019671084 0.02051317 -0.020452433 -2.9791284 0 426900 -2.9791284 -2.9791284 -2.4879934e-05 -0.00020487518 -0.00027228537 0.00040252075 -2.9791284 0 427000 -2.9791284 -2.9791284 -1.6193201e-05 -2.3902282e-05 -3.304337e-05 8.366048e-06 -2.9791284 0 427100 -2.9791284 -2.9791284 -5.279492e-06 -5.4295223e-06 -6.3833444e-06 -4.0256093e-06 -2.9791284 0 427200 -2.9791284 -2.9791284 -6.3324481e-11 -2.9140618e-10 1.6022839e-10 -5.8795656e-11 -2.9791284 0 427300 -2.9791284 -2.9791284 4.6527425e-11 -1.1547468e-10 -1.0387702e-10 3.5893397e-10 -2.9791284 0 427306 -2.9791284 -2.9791284 -1.281348e-10 -8.0154254e-11 -6.2769169e-11 -2.4148097e-10 -2.9791284 0 Loop time of 5.307 on 1 procs for 811 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 = -2.97900570817 -2.97912841242 -2.97912841242 Force two-norm initial, final = 0.022785 4.12521e-13 Force max component initial, final = 0.0219328 3.31906e-13 Final line search alpha, max atom move = 1 3.31906e-13 Iterations, force evaluations = 811 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1449 | 5.1449 | 5.1449 | 0.0 | 96.95 Neigh | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.04 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.78 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.02 Other | | 0.1176 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 427306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427306 -2.9806359 -2.9806359 -5.578061 1.4617666 -1.1311058 -17.064844 -2.9806359 0 427400 -2.9807824 -2.9807824 -0.59382805 -0.64068993 -0.3095609 -0.83123331 -2.9807824 0 427500 -2.9807826 -2.9807826 -0.0018104074 0.0050231855 0.00033421301 -0.010788621 -2.9807826 0 427600 -2.9807827 -2.9807827 -0.00011337287 -0.00061219088 -0.0026559163 0.0029279885 -2.9807827 0 427700 -2.9807827 -2.9807827 0.0023752309 -0.00087914877 0.0053185624 0.002686279 -2.9807827 0 427800 -2.9807827 -2.9807827 0.000199144 3.4287092e-06 0.00043400371 0.00015999957 -2.9807827 0 427900 -2.9807827 -2.9807827 8.7980894e-08 1.1064044e-07 2.3964635e-07 -8.6344106e-08 -2.9807827 0 428000 -2.9807827 -2.9807827 1.3910438e-08 2.1849506e-08 1.8834191e-08 1.0476172e-09 -2.9807827 0 428036 -2.9807827 -2.9807827 5.8660726e-10 -1.1016647e-09 -7.3281885e-10 3.5943053e-09 -2.9807827 0 Loop time of 4.78704 on 1 procs for 730 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98063586706 -2.98078265781 -2.98078265781 Force two-norm initial, final = 0.0243901 1.08792e-11 Force max component initial, final = 0.0234445 4.93825e-12 Final line search alpha, max atom move = 0.5 2.46913e-12 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6404 | 4.6404 | 4.6404 | 0.0 | 96.94 Neigh | 0.0035858 | 0.0035858 | 0.0035858 | 0.0 | 0.07 Comm | 0.036316 | 0.036316 | 0.036316 | 0.0 | 0.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.1059 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428036 -2.9823654 -2.9823654 -5.9520834 1.2449481 -1.3317818 -17.769416 -2.9823654 0 428100 -2.9825199 -2.9825199 -0.2099705 -0.49380564 -0.56904429 0.43293842 -2.9825199 0 428200 -2.9825243 -2.9825243 -0.038361472 -0.079881468 -0.048226483 0.013023535 -2.9825243 0 428300 -2.9825243 -2.9825243 -0.014105442 -0.057918867 -0.027958029 0.04356057 -2.9825243 0 428400 -2.9825243 -2.9825243 0.0024475147 -0.0019024903 0.0045598148 0.0046852195 -2.9825243 0 428500 -2.9825243 -2.9825243 0.00080037007 0.0011667028 0.00074232163 0.00049208576 -2.9825243 0 428561 -2.9825243 -2.9825243 1.8673769e-05 -2.9178853e-05 2.6946442e-05 5.8253719e-05 -2.9825243 0 Loop time of 3.53917 on 1 procs for 525 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 = -2.98236541708 -2.98252434335 -2.98252434335 Force two-norm initial, final = 0.025372 1.40659e-07 Force max component initial, final = 0.0244018 8.00014e-08 Final line search alpha, max atom move = 1 8.00014e-08 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4289 | 3.4289 | 3.4289 | 0.0 | 96.89 Neigh | 0.0029438 | 0.0029438 | 0.0029438 | 0.0 | 0.08 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 0.79 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.03 Other | | 0.07825 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428561 -2.9840559 -2.9840559 -5.6952265 0.92211186 -1.2272895 -16.780502 -2.9840559 0 428600 -2.9841955 -2.9841955 0.035863355 0.65070223 0.16739248 -0.71050465 -2.9841955 0 428700 -2.9842 -2.9842 0.0093433781 0.00041879025 0.0014541629 0.026157181 -2.9842 0 428800 -2.9842 -2.9842 0.00642832 0.0037850017 0.004055593 0.011444365 -2.9842 0 428900 -2.9842 -2.9842 6.4579566e-05 4.9306015e-05 5.0034276e-05 9.4398406e-05 -2.9842 0 429000 -2.9842 -2.9842 1.0632562e-05 -1.1584611e-05 -1.9477212e-05 6.295951e-05 -2.9842 0 429100 -2.9842 -2.9842 1.7037195e-06 1.1992809e-06 6.7533337e-06 -2.841456e-06 -2.9842 0 429187 -2.9842 -2.9842 -2.5968651e-06 -1.2515627e-06 -5.7228649e-06 -8.1616776e-07 -2.9842 0 Loop time of 4.03594 on 1 procs for 626 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 = -2.98405593605 -2.98420003682 -2.98420003682 Force two-norm initial, final = 0.0239499 8.72584e-09 Force max component initial, final = 0.0230334 7.85265e-09 Final line search alpha, max atom move = 1 7.85265e-09 Iterations, force evaluations = 626 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9107 | 3.9107 | 3.9107 | 0.0 | 96.90 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.05 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 0.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.02 Other | | 0.09058 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429187 -2.9854854 -2.9854854 -4.6712482 0.6032519 -0.87956272 -13.737434 -2.9854854 0 429200 -2.9855646 -2.9855646 -1.8995177 -0.92712295 -2.1085249 -2.6629054 -2.9855646 0 429300 -2.9855825 -2.9855825 -0.057133489 0.018890695 -0.18584257 -0.0044485965 -2.9855825 0 429400 -2.9855826 -2.9855826 0.023205851 0.0097334239 0.03324595 0.026638178 -2.9855826 0 429500 -2.9855826 -2.9855826 -0.00025128208 0.0018707696 -0.0011613025 -0.0014633134 -2.9855826 0 429600 -2.9855826 -2.9855826 -0.00028087404 -0.00058088073 -0.0002936126 3.1871228e-05 -2.9855826 0 429700 -2.9855826 -2.9855826 0.00012594478 -0.00033572819 0.00028170044 0.0004318621 -2.9855826 0 429800 -2.9855826 -2.9855826 3.3635052e-05 5.2528419e-05 -1.0423494e-05 5.8800231e-05 -2.9855826 0 429893 -2.9855826 -2.9855826 -3.9451292e-09 1.4134146e-09 -6.0629878e-08 4.7381076e-08 -2.9855826 0 Loop time of 4.66686 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98548542611 -2.9855825755 -2.9855825755 Force two-norm initial, final = 0.0195996 1.27616e-08 Force max component initial, final = 0.0188486 2.71097e-09 Final line search alpha, max atom move = 0.5 1.35548e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5242 | 4.5242 | 4.5242 | 0.0 | 96.94 Neigh | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.05 Comm | 0.036174 | 0.036174 | 0.036174 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.1034 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429893 -2.9863756 -2.9863756 -2.9187365 0.097911013 -0.36027257 -8.4938478 -2.9863756 0 429900 -2.9864004 -2.9864004 -3.3260739 -3.657553 -4.7471762 -1.5734926 -2.9864004 0 430000 -2.9864085 -2.9864085 -0.1687542 0.015444135 -0.21553109 -0.30617565 -2.9864085 0 430100 -2.9864103 -2.9864103 -0.10677482 -0.0016202298 -0.11228326 -0.20642098 -2.9864103 0 430200 -2.9864108 -2.9864108 -0.050397953 -0.083204108 0.006255893 -0.074245645 -2.9864108 0 430300 -2.986411 -2.986411 0.00090210811 -0.0091369282 0.01186297 -1.9717699e-05 -2.986411 0 430400 -2.9864111 -2.9864111 -0.0003710099 -0.0047663703 0.0031905532 0.00046278743 -2.9864111 0 430500 -2.9864111 -2.9864111 0.00088820084 -0.0027617955 0.0012542122 0.0041721858 -2.9864111 0 430600 -2.9864111 -2.9864111 -0.0019255369 -0.00075986234 -0.0022247134 -0.0027920351 -2.9864111 0 430700 -2.9864111 -2.9864111 -0.0018969835 -0.0023541463 -0.0019092384 -0.0014275659 -2.9864111 0 430800 -2.9864111 -2.9864111 6.0672336e-05 4.8323247e-05 6.5632285e-05 6.8061475e-05 -2.9864111 0 430900 -2.9864111 -2.9864111 -4.3166307e-06 -3.6498541e-06 -5.650521e-07 -8.734986e-06 -2.9864111 0 430955 -2.9864111 -2.9864111 7.6457257e-09 -1.9911624e-07 3.3077957e-07 -1.0872615e-07 -2.9864111 0 Loop time of 7.10245 on 1 procs for 1062 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9863756351 -2.98641105113 -2.98641105113 Force two-norm initial, final = 0.0120852 1.20748e-09 Force max component initial, final = 0.0116503 4.53625e-10 Final line search alpha, max atom move = 0.5 2.26813e-10 Iterations, force evaluations = 1062 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8877 | 6.8877 | 6.8877 | 0.0 | 96.98 Neigh | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.03 Comm | 0.055206 | 0.055206 | 0.055206 | 0.0 | 0.78 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.02 Other | | 0.1563 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430955 -2.9864929 -2.9864929 -0.31100637 -0.44846173 0.35468958 -0.83924694 -2.9864929 0 431000 -2.9864933 -2.9864933 0.0043909712 -0.010910069 0.0077935584 0.016289424 -2.9864933 0 431100 -2.9864933 -2.9864933 0.003037063 0.0035817911 -0.00097295263 0.0065023504 -2.9864933 0 431200 -2.9864933 -2.9864933 0.0025817776 0.0037386857 0.0014251253 0.002581522 -2.9864933 0 431253 -2.9864933 -2.9864933 -7.2860583e-05 0.00034162551 -0.00081963024 0.00025942298 -2.9864933 0 Loop time of 1.99242 on 1 procs for 298 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 = -2.98649291762 -2.98649326945 -2.98649326945 Force two-norm initial, final = 0.00142984 1.39827e-06 Force max component initial, final = 0.0011509 1.12396e-06 Final line search alpha, max atom move = 1 1.12396e-06 Iterations, force evaluations = 298 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9329 | 1.9329 | 1.9329 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 0.77 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Other | | 0.04391 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431253 -2.9857983 -2.9857983 2.495761 -0.93039968 1.1566504 7.2610322 -2.9857983 0 431300 -2.9858215 -2.9858215 -0.047791878 -0.28756524 -0.090858904 0.23504851 -2.9858215 0 431400 -2.9858228 -2.9858228 -0.077833421 -0.084751579 -0.08582532 -0.062923364 -2.9858228 0 431500 -2.9858229 -2.9858229 -0.016837371 -0.014787137 -0.023347917 -0.012377057 -2.9858229 0 431600 -2.9858229 -2.9858229 -0.011209542 -0.0046119578 -0.0067332713 -0.022283398 -2.9858229 0 431700 -2.9858229 -2.9858229 0.0015493446 0.0039488091 0.00064804312 5.1181556e-05 -2.9858229 0 431800 -2.9858229 -2.9858229 -0.0030331514 -0.0068646874 -0.0022947843 6.0017532e-05 -2.9858229 0 431900 -2.9858229 -2.9858229 0.00022434903 0.00033475671 0.00036331804 -2.502767e-05 -2.9858229 0 431960 -2.9858229 -2.9858229 2.80634e-08 5.3969134e-07 -1.1825336e-07 -3.3724779e-07 -2.9858229 0 Loop time of 4.74453 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98579830514 -2.98582288966 -2.98582288966 Force two-norm initial, final = 0.0105343 5.26626e-08 Force max component initial, final = 0.00995722 1.10872e-08 Final line search alpha, max atom move = 0.5 5.54359e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6 | 4.6 | 4.6 | 0.0 | 96.95 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 0.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.1051 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431960 -2.9844997 -2.9844997 4.6505991 -1.620115 1.7405124 13.8314 -2.9844997 0 432000 -2.9845801 -2.9845801 0.71452722 2.0379901 -0.84697004 0.95256159 -2.9845801 0 432100 -2.9845842 -2.9845842 -0.16601771 -0.23642156 -0.071105497 -0.19052608 -2.9845842 0 432200 -2.9845845 -2.9845845 0.023635364 0.019119871 -0.035922222 0.087708442 -2.9845845 0 432300 -2.9845845 -2.9845845 0.034884842 0.085324971 0.021713764 -0.0023842101 -2.9845845 0 432400 -2.9845845 -2.9845845 0.010852368 0.0073648471 0.01156938 0.013622877 -2.9845845 0 432500 -2.9845845 -2.9845845 -0.0050524094 0.0027531179 -0.014901699 -0.0030086467 -2.9845845 0 432600 -2.9845845 -2.9845845 -0.0024859951 -0.002898763 -0.0033311243 -0.0012280979 -2.9845845 0 432683 -2.9845845 -2.9845845 -3.0710304e-07 3.3715311e-07 -5.079672e-06 3.8212097e-06 -2.9845845 0 Loop time of 4.86 on 1 procs for 723 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98449968172 -2.98458450423 -2.98458450423 Force two-norm initial, final = 0.0199628 2.31221e-07 Force max component initial, final = 0.0189703 5.18535e-08 Final line search alpha, max atom move = 0.5 2.59268e-08 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7058 | 4.7058 | 4.7058 | 0.0 | 96.83 Neigh | 0.0077422 | 0.0077422 | 0.0077422 | 0.0 | 0.16 Comm | 0.037672 | 0.037672 | 0.037672 | 0.0 | 0.78 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.1079 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 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 : 432683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432683 -2.9829036 -2.9829036 6.0226503 -1.8437258 1.9628771 17.9488 -2.9829036 0 432700 -2.9830199 -2.9830199 -0.60577899 1.1194067 -2.3155043 -0.6212393 -2.9830199 0 432800 -2.9830391 -2.9830391 -0.21339779 -0.26547857 -0.081847516 -0.29286727 -2.9830391 0 432900 -2.9830393 -2.9830393 0.010756192 -0.075011589 0.045956698 0.061323466 -2.9830393 0 433000 -2.9830394 -2.9830394 0.014220725 0.043928958 -0.023752414 0.022485631 -2.9830394 0 433100 -2.9830394 -2.9830394 -0.0067042354 -0.0070481374 -0.0065666357 -0.0064979331 -2.9830394 0 433200 -2.9830394 -2.9830394 -0.0032235797 -0.0038922949 -0.002456984 -0.00332146 -2.9830394 0 433300 -2.9830394 -2.9830394 -0.001086157 -0.00066945886 -0.0012557872 -0.001333225 -2.9830394 0 433388 -2.9830394 -2.9830394 4.3924324e-06 3.1814645e-06 -1.6103533e-05 2.6099365e-05 -2.9830394 0 Loop time of 4.67558 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98290358669 -2.98303943732 -2.98303943732 Force two-norm initial, final = 0.0258055 4.88892e-08 Force max component initial, final = 0.0246246 3.5804e-08 Final line search alpha, max atom move = 0.5 1.7902e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5315 | 4.5315 | 4.5315 | 0.0 | 96.92 Neigh | 0.0060022 | 0.0060022 | 0.0060022 | 0.0 | 0.13 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.76 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.1018 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433388 -2.9812579 -2.9812579 6.4873116 -1.96071 2.0348737 19.387771 -2.9812579 0 433400 -2.981383 -2.981383 -0.72084774 2.1852903 -2.0593235 -2.28851 -2.981383 0 433500 -2.9814122 -2.9814122 0.039813655 0.12617825 -0.036995837 0.030258547 -2.9814122 0 433600 -2.9814124 -2.9814124 0.0080622219 -0.011553785 0.015858654 0.019881796 -2.9814124 0 433700 -2.9814125 -2.9814125 0.0074032049 0.022641119 0.0089428552 -0.009374359 -2.9814125 0 433800 -2.9814125 -2.9814125 -7.30488e-08 -4.8404719e-06 -1.4112999e-06 6.0326254e-06 -2.9814125 0 433801 -2.9814125 -2.9814125 -7.30488e-08 -4.8404719e-06 -1.4112999e-06 6.0326254e-06 -2.9814125 0 Loop time of 2.69351 on 1 procs for 413 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98125794117 -2.98141246014 -2.98141246014 Force two-norm initial, final = 0.0278454 1.11929e-07 Force max component initial, final = 0.0266086 3.0322e-08 Final line search alpha, max atom move = 0.5 1.5161e-08 Iterations, force evaluations = 413 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6055 | 2.6055 | 2.6055 | 0.0 | 96.73 Neigh | 0.0068538 | 0.0068538 | 0.0068538 | 0.0 | 0.25 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.81 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.02 Other | | 0.0589 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433801 -2.979719 -2.979719 6.2608823 -1.9687996 1.8882466 18.8632 -2.979719 0 433900 -2.979862 -2.979862 0.36553617 0.1675605 0.33993101 0.589117 -2.979862 0 434000 -2.9798623 -2.9798623 -0.025555365 -0.036974025 -0.089799142 0.050107072 -2.9798623 0 434100 -2.9798624 -2.9798624 -0.0034098788 -0.00094282275 -0.00310383 -0.0061829836 -2.9798624 0 434176 -2.9798624 -2.9798624 9.4236097e-06 3.7971187e-06 1.1734825e-05 1.2738886e-05 -2.9798624 0 Loop time of 2.50269 on 1 procs for 375 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97971901261 -2.97986236135 -2.97986236135 Force two-norm initial, final = 0.0270735 1.56129e-07 Force max component initial, final = 0.0258994 3.54164e-08 Final line search alpha, max atom move = 0.5 1.77082e-08 Iterations, force evaluations = 375 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4201 | 2.4201 | 2.4201 | 0.0 | 96.70 Neigh | 0.0063539 | 0.0063539 | 0.0063539 | 0.0 | 0.25 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 0.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Other | | 0.05545 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434176 -2.9783608 -2.9783608 5.5829898 -1.8597837 1.6583478 16.950405 -2.9783608 0 434200 -2.9784677 -2.9784677 -0.68424021 0.53374098 -1.8897932 -0.69666845 -2.9784677 0 434300 -2.9784769 -2.9784769 0.21202722 0.44550483 -0.14540729 0.33598412 -2.9784769 0 434400 -2.9784771 -2.9784771 0.01090222 0.02513931 -0.0063217949 0.013889144 -2.9784771 0 434500 -2.9784771 -2.9784771 -0.0036286218 0.0015238507 -0.013805306 0.0013955899 -2.9784771 0 434600 -2.9784771 -2.9784771 -0.00015917472 0.0009290342 -0.0013768834 -2.9675015e-05 -2.9784771 0 434700 -2.9784771 -2.9784771 -3.1624918e-05 0.00022171491 0.0001799233 -0.00049651296 -2.9784771 0 434800 -2.9784771 -2.9784771 -9.3165239e-07 -2.4744277e-06 9.4508625e-07 -1.2656157e-06 -2.9784771 0 434881 -2.9784771 -2.9784771 -3.2450822e-08 1.9891383e-07 -4.407499e-07 1.444836e-07 -2.9784771 0 Loop time of 4.64221 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97836082442 -2.97847711255 -2.97847711255 Force two-norm initial, final = 0.0243371 7.65488e-10 Force max component initial, final = 0.0232826 6.056e-10 Final line search alpha, max atom move = 0.5 3.028e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4955 | 4.4955 | 4.4955 | 0.0 | 96.84 Neigh | 0.005672 | 0.005672 | 0.005672 | 0.0 | 0.12 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 0.79 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.1034 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434881 -2.9772179 -2.9772179 4.7696312 -1.5955803 1.3785593 14.525915 -2.9772179 0 434900 -2.9772946 -2.9772946 -0.70393251 1.0109288 -0.92175471 -2.2009716 -2.9772946 0 435000 -2.9773035 -2.9773035 0.0087274865 0.014556862 -0.00046475849 0.012090356 -2.9773035 0 435100 -2.9773035 -2.9773035 0.002991362 0.020482029 -0.011124397 -0.00038354612 -2.9773035 0 435200 -2.9773035 -2.9773035 3.1314215e-05 5.953515e-05 2.1977199e-05 1.2430297e-05 -2.9773035 0 435237 -2.9773035 -2.9773035 3.0551357e-07 -9.6339328e-07 9.3600116e-07 9.4393282e-07 -2.9773035 0 Loop time of 2.31916 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97721789577 -2.97730348698 -2.97730348698 Force two-norm initial, final = 0.0208412 3.71039e-08 Force max component initial, final = 0.0199599 9.09319e-09 Final line search alpha, max atom move = 0.5 4.5466e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2449 | 2.2449 | 2.2449 | 0.0 | 96.80 Neigh | 0.0040371 | 0.0040371 | 0.0040371 | 0.0 | 0.17 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.02 Other | | 0.05111 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435237 -2.9763046 -2.9763046 3.7898542 -1.3890061 1.0599943 11.698574 -2.9763046 0 435300 -2.9763599 -2.9763599 0.11247785 -0.3370101 0.2093326 0.46511106 -2.9763599 0 435400 -2.9763604 -2.9763604 0.039494179 0.052858706 0.055639515 0.0099843148 -2.9763604 0 435500 -2.9763604 -2.9763604 -1.0887569e-05 0.0026632966 0.0018214853 -0.0045174446 -2.9763604 0 435580 -2.9763604 -2.9763604 5.1464066e-05 0.00018134765 0.00021588207 -0.00024283752 -2.9763604 0 Loop time of 2.27598 on 1 procs for 343 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 = -2.97630462171 -2.97636038238 -2.97636038238 Force two-norm initial, final = 0.0167907 5.42481e-07 Force max component initial, final = 0.0160803 3.33788e-07 Final line search alpha, max atom move = 1 3.33788e-07 Iterations, force evaluations = 343 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2032 | 2.2032 | 2.2032 | 0.0 | 96.80 Neigh | 0.0039551 | 0.0039551 | 0.0039551 | 0.0 | 0.17 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.80 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Other | | 0.05024 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435580 -2.9756215 -2.9756215 2.8957315 -0.99146076 0.83338762 8.8452677 -2.9756215 0 435600 -2.9756496 -2.9756496 -0.39884199 -0.38736711 -0.62011944 -0.18903941 -2.9756496 0 435700 -2.9756532 -2.9756532 0.080512012 0.12707709 0.07666383 0.037795117 -2.9756532 0 435800 -2.9756533 -2.9756533 -0.028437597 -0.026845516 -0.045145249 -0.013322025 -2.9756533 0 435900 -2.9756534 -2.9756534 0.0030692618 0.0051152129 0.003376623 0.00071594954 -2.9756534 0 435978 -2.9756534 -2.9756534 6.6529797e-06 -7.5907508e-05 8.7277047e-05 8.5894006e-06 -2.9756534 0 Loop time of 2.62294 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.975621482 -2.97565335558 -2.97565335558 Force two-norm initial, final = 0.0126822 1.84269e-07 Force max component initial, final = 0.0121615 1.20022e-07 Final line search alpha, max atom move = 0.5 6.0011e-08 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 96.84 Neigh | 0.0041437 | 0.0041437 | 0.0041437 | 0.0 | 0.16 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 0.78 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.02 Other | | 0.05783 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435978 -2.975168 -2.975168 1.8607227 -0.73715456 0.51183881 5.8074839 -2.975168 0 436000 -2.9751809 -2.9751809 0.17631583 0.58017119 -0.07186008 0.020636394 -2.9751809 0 436100 -2.9751821 -2.9751821 0.18939906 0.16804875 0.26969268 0.13045575 -2.9751821 0 436200 -2.9751821 -2.9751821 0.030798592 0.0097789679 0.022790825 0.059825982 -2.9751821 0 436300 -2.9751821 -2.9751821 0.0055957914 0.0091031192 0.0041303752 0.0035538797 -2.9751821 0 436400 -2.9751821 -2.9751821 0.00095979741 -5.8681952e-05 0.00039996708 0.0025381071 -2.9751821 0 436500 -2.9751821 -2.9751821 -0.00093601271 -0.0011684052 -0.001199246 -0.00044038701 -2.9751821 0 436600 -2.9751821 -2.9751821 -2.9567334e-05 0.00014736952 0.0001566888 -0.00039276032 -2.9751821 0 436700 -2.9751821 -2.9751821 2.4768119e-05 -2.9958531e-05 3.8894952e-05 6.5367937e-05 -2.9751821 0 436717 -2.9751821 -2.9751821 -3.1652246e-06 -4.155317e-08 -5.8136532e-06 -3.6404675e-06 -2.9751821 0 Loop time of 4.91423 on 1 procs for 739 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97516803073 -2.97518213117 -2.97518213117 Force two-norm initial, final = 0.0083393 1.08144e-08 Force max component initial, final = 0.00798652 7.99603e-09 Final line search alpha, max atom move = 0.5 3.99802e-09 Iterations, force evaluations = 739 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7619 | 4.7619 | 4.7619 | 0.0 | 96.90 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.1114 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 436717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436717 -2.9749434 -2.9749434 0.95196929 -0.3609905 0.29850856 2.9183898 -2.9749434 0 436800 -2.974947 -2.974947 0.04522016 0.10531485 0.047617528 -0.0172719 -2.974947 0 436900 -2.974947 -2.974947 -0.00094772213 -0.00092731239 -0.0001420934 -0.0017737606 -2.974947 0 437000 -2.974947 -2.974947 6.8366306e-06 -5.5841118e-05 3.6199549e-06 7.2731055e-05 -2.974947 0 437072 -2.974947 -2.974947 -9.6729322e-10 6.7114534e-08 -4.9376884e-08 -2.063953e-08 -2.974947 0 Loop time of 2.36858 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97494342546 -2.97494701845 -2.97494701845 Force two-norm initial, final = 0.0041927 1.86848e-09 Force max component initial, final = 0.00401397 5.1456e-10 Final line search alpha, max atom move = 0.5 2.5728e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.297 | 2.297 | 2.297 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018483 | 0.018483 | 0.018483 | 0.0 | 0.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Other | | 0.0527 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437072 -2.974944 -2.974944 0.015888554 -0.0075107689 0.0050362051 0.050140225 -2.974944 0 437100 -2.974944 -2.974944 -0.0029277061 -2.9303475e-05 -0.0062529783 -0.0025008367 -2.974944 0 437200 -2.974944 -2.974944 -5.0440692e-05 4.2942908e-05 -0.00012951756 -6.4747429e-05 -2.974944 0 437300 -2.974944 -2.974944 -2.4797174e-06 6.6074387e-08 -5.6649856e-06 -1.840241e-06 -2.974944 0 437340 -2.974944 -2.974944 -3.1397042e-06 -5.4034962e-06 -5.0937576e-07 -3.5062405e-06 -2.974944 0 Loop time of 1.79804 on 1 procs for 268 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97494403078 -2.97494403198 -2.97494403198 Force two-norm initial, final = 7.26706e-05 9.10139e-09 Force max component initial, final = 6.89681e-05 7.43255e-09 Final line search alpha, max atom move = 1 7.43255e-09 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7439 | 1.7439 | 1.7439 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 0.78 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Other | | 0.03984 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437340 -2.9751712 -2.9751712 -0.89840746 0.34253596 -0.25795974 -2.7797986 -2.9751712 0 437400 -2.9751745 -2.9751745 0.038323548 0.12372697 0.055236534 -0.063992862 -2.9751745 0 437500 -2.9751745 -2.9751745 -0.00016768297 -0.001123004 0.00048257661 0.00013737845 -2.9751745 0 437600 -2.9751745 -2.9751745 -4.5382126e-06 0.00031592092 -0.00019826951 -0.00013126605 -2.9751745 0 437700 -2.9751745 -2.9751745 8.5436286e-08 -1.3392578e-05 4.9491819e-05 -3.5842932e-05 -2.9751745 0 437705 -2.9751745 -2.9751745 2.7767546e-06 2.0886962e-06 3.056658e-06 3.1849095e-06 -2.9751745 0 Loop time of 2.45461 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97517124335 -2.97517453516 -2.97517453516 Force two-norm initial, final = 0.00398597 3.8266e-08 Force max component initial, final = 0.00382363 9.1743e-09 Final line search alpha, max atom move = 0.5 4.58715e-09 Iterations, force evaluations = 365 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3801 | 2.3801 | 2.3801 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 0.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.02 Other | | 0.05498 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437705 -2.9756263 -2.9756263 -1.7343904 0.68685624 -0.47748081 -5.4125468 -2.9756263 0 437800 -2.9756392 -2.9756392 0.01200725 0.10164064 -0.029985936 -0.035632957 -2.9756392 0 437900 -2.9756394 -2.9756394 0.075644707 0.090965005 0.12905377 0.0069153463 -2.9756394 0 438000 -2.9756394 -2.9756394 0.0022252074 -0.0014186319 0.0050427904 0.0030514637 -2.9756394 0 438100 -2.9756394 -2.9756394 7.2107542e-05 0.000154053 -0.00097518042 0.00103745 -2.9756394 0 438200 -2.9756394 -2.9756394 0.0025089378 0.0040743072 0.0020195429 0.0014329634 -2.9756394 0 438300 -2.9756394 -2.9756394 1.2399691e-06 1.1077887e-05 -2.3179542e-06 -5.0400252e-06 -2.9756394 0 438400 -2.9756394 -2.9756394 -7.0739962e-07 -4.7611332e-07 -1.0767328e-06 -5.6935274e-07 -2.9756394 0 438411 -2.9756394 -2.9756394 4.0580949e-09 1.1896481e-08 -8.7380627e-09 9.0158664e-09 -2.9756394 0 Loop time of 4.52559 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97562633863 -2.97563943734 -2.97563943734 Force two-norm initial, final = 0.00777077 4.3262e-10 Force max component initial, final = 0.00744447 8.79282e-11 Final line search alpha, max atom move = 0.5 4.39641e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3837 | 4.3837 | 4.3837 | 0.0 | 96.86 Neigh | 0.0024259 | 0.0024259 | 0.0024259 | 0.0 | 0.05 Comm | 0.036873 | 0.036873 | 0.036873 | 0.0 | 0.81 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.02 Other | | 0.1017 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 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 : 438411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438411 -2.97631 -2.97631 -2.5968587 0.92623345 -0.71167042 -8.0051392 -2.97631 0 438500 -2.9763386 -2.9763386 -0.45791658 -0.4308626 0.067529591 -1.0104167 -2.9763386 0 438600 -2.9763394 -2.9763394 -0.032445374 0.042838847 -0.082768979 -0.057405991 -2.9763394 0 438700 -2.9763394 -2.9763394 -0.010039084 0.0047106465 -0.023520557 -0.011307341 -2.9763394 0 438800 -2.9763394 -2.9763394 0.00073313597 -0.0011417552 -0.0048069527 0.0081481158 -2.9763394 0 438900 -2.9763394 -2.9763394 -0.00044675767 -0.0023679524 -0.0017873105 0.0028149899 -2.9763394 0 439000 -2.9763394 -2.9763394 -0.00044188111 -0.0012069529 -0.00080162501 0.0006829346 -2.9763394 0 439100 -2.9763394 -2.9763394 -0.00011709722 -0.00014379037 -0.00023061505 2.311376e-05 -2.9763394 0 439115 -2.9763394 -2.9763394 -5.2090134e-07 1.4203149e-05 -9.9047143e-06 -5.8611386e-06 -2.9763394 0 Loop time of 4.6805 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97630995915 -2.97633937056 -2.97633937056 Force two-norm initial, final = 0.0114805 3.8345e-08 Force max component initial, final = 0.0110088 1.95279e-08 Final line search alpha, max atom move = 0.5 9.76396e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5366 | 4.5366 | 4.5366 | 0.0 | 96.93 Neigh | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.04 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 0.78 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.1049 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 439115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439115 -2.9772249 -2.9772249 -3.3364732 1.2373654 -0.86538309 -10.381402 -2.9772249 0 439200 -2.9772749 -2.9772749 0.20645008 -0.0035570628 0.32720756 0.29569976 -2.9772749 0 439300 -2.9772756 -2.9772756 -0.057032059 -0.11150619 0.0031360447 -0.062726034 -2.9772756 0 439400 -2.9772756 -2.9772756 -0.0045972492 -0.010604181 0.0047047578 -0.007892324 -2.9772756 0 439500 -2.9772756 -2.9772756 0.010024793 0.0062310063 0.010096548 0.013746825 -2.9772756 0 439600 -2.9772756 -2.9772756 0.0014116095 -0.00032011153 0.0016295188 0.0029254212 -2.9772756 0 439700 -2.9772756 -2.9772756 3.0369041e-05 0.00010795838 -9.7245998e-05 8.0394746e-05 -2.9772756 0 439800 -2.9772756 -2.9772756 -9.6048798e-07 6.3667622e-06 -6.1548118e-06 -3.0934144e-06 -2.9772756 0 439821 -2.9772756 -2.9772756 3.1515667e-10 3.20225e-08 -6.8966372e-08 3.7889343e-08 -2.9772756 0 Loop time of 4.62445 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9772248535 -2.97727558507 -2.97727558507 Force two-norm initial, final = 0.0148954 1.76825e-09 Force max component initial, final = 0.0142737 4.17863e-10 Final line search alpha, max atom move = 0.5 2.08931e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4827 | 4.4827 | 4.4827 | 0.0 | 96.93 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.04 Comm | 0.036008 | 0.036008 | 0.036008 | 0.0 | 0.78 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.103 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 439821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439821 -2.9783655 -2.9783655 -4.2545008 1.3076108 -1.1701869 -12.900926 -2.9783655 0 439900 -2.9784408 -2.9784408 -0.42845732 -0.81209888 -0.079150741 -0.39412234 -2.9784408 0 440000 -2.9784431 -2.9784431 -0.076424832 -0.14702406 0.00028477415 -0.082535207 -2.9784431 0 440100 -2.9784431 -2.9784431 -0.026792589 0.040833411 -0.052607554 -0.068603623 -2.9784431 0 440200 -2.9784432 -2.9784432 0.02243655 0.021961775 0.025038177 0.020309698 -2.9784432 0 440300 -2.9784432 -2.9784432 0.0011830482 -0.0010805433 -0.00030376623 0.004933454 -2.9784432 0 440400 -2.9784432 -2.9784432 -0.00010388662 -0.00014098049 -0.00012528285 -4.5396521e-05 -2.9784432 0 440500 -2.9784432 -2.9784432 -5.0891265e-05 -2.7203042e-05 -1.8966909e-05 -0.00010650385 -2.9784432 0 440530 -2.9784432 -2.9784432 -1.2687754e-06 -7.0573062e-06 4.1423559e-06 -8.91376e-07 -2.9784432 0 Loop time of 4.73451 on 1 procs for 709 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97836545061 -2.97844316224 -2.97844316224 Force two-norm initial, final = 0.018468 1.46248e-08 Force max component initial, final = 0.0177332 9.697e-09 Final line search alpha, max atom move = 0.5 4.8485e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5892 | 4.5892 | 4.5892 | 0.0 | 96.93 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.04 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 0.79 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.02 Other | | 0.1054 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 440530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440530 -2.9797189 -2.9797189 -4.7888499 1.5780276 -1.329382 -14.615195 -2.9797189 0 440600 -2.9798171 -2.9798171 -0.13110905 0.92682663 0.23673547 -1.5568893 -2.9798171 0 440700 -2.9798224 -2.9798224 0.5704644 0.57131702 0.87588783 0.26418834 -2.9798224 0 440800 -2.979823 -2.979823 -0.0769725 -0.014252457 -0.099822969 -0.11684208 -2.979823 0 440900 -2.9798231 -2.9798231 0.0083625857 0.0075772714 0.0078854248 0.0096250608 -2.9798231 0 441000 -2.9798231 -2.9798231 -0.0038697897 -0.0015883913 -0.0025780871 -0.0074428905 -2.9798231 0 441100 -2.9798231 -2.9798231 0.0001725294 0.00018222661 0.0001707441 0.00016461748 -2.9798231 0 441200 -2.9798231 -2.9798231 -5.5531587e-06 -9.4428127e-06 -7.5205831e-06 3.0391959e-07 -2.9798231 0 441251 -2.9798231 -2.9798231 2.715042e-09 2.5557612e-07 -8.6333586e-07 6.1590487e-07 -2.9798231 0 Loop time of 4.77603 on 1 procs for 721 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 = -2.97971891167 -2.97982308207 -2.97982308207 Force two-norm initial, final = 0.0209593 1.53256e-09 Force max component initial, final = 0.0200829 1.18593e-09 Final line search alpha, max atom move = 1 1.18593e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6232 | 4.6232 | 4.6232 | 0.0 | 96.80 Neigh | 0.0039473 | 0.0039473 | 0.0039473 | 0.0 | 0.08 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.80 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.01 Other | | 0.1099 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 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 : 441251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441251 -2.9812416 -2.9812416 -5.309373 1.6426208 -1.5713534 -15.999386 -2.9812416 0 441300 -2.9813619 -2.9813619 -0.20288134 0.032477783 -0.14841414 -0.49270767 -2.9813619 0 441400 -2.9813689 -2.9813689 -0.053742393 -0.13931829 -0.034202697 0.012293807 -2.9813689 0 441500 -2.9813689 -2.9813689 0.032547052 0.13835015 0.0081349109 -0.048843907 -2.9813689 0 441600 -2.9813689 -2.9813689 -0.0028175643 -0.0035817959 -0.0060672568 0.0011963596 -2.9813689 0 441700 -2.9813689 -2.9813689 -1.8728127e-05 -0.00014877183 -0.0002131413 0.00030572875 -2.9813689 0 441742 -2.9813689 -2.9813689 -0.00020847184 -0.00010381287 -0.00014279397 -0.00037880868 -2.9813689 0 Loop time of 3.16533 on 1 procs for 491 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 = -2.98124155954 -2.98136893136 -2.98136893136 Force two-norm initial, final = 0.0229519 6.08887e-07 Force max component initial, final = 0.0219767 5.20352e-07 Final line search alpha, max atom move = 1 5.20352e-07 Iterations, force evaluations = 491 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0685 | 3.0685 | 3.0685 | 0.0 | 96.94 Neigh | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.07 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 0.78 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.02 Other | | 0.06926 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 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 : 441742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441742 -2.9828555 -2.9828555 -5.573142 1.6061305 -1.6865351 -16.639021 -2.9828555 0 441800 -2.982986 -2.982986 0.55598355 -0.34747626 1.6256203 0.38980657 -2.982986 0 441900 -2.9829926 -2.9829926 0.0042024852 -0.60399508 0.37070831 0.24589423 -2.9829926 0 442000 -2.9829934 -2.9829934 -0.025264243 -0.13839208 0.006212487 0.056386867 -2.9829934 0 442100 -2.9829935 -2.9829935 0.00085663831 -0.037409587 -0.02663165 0.066611152 -2.9829935 0 442200 -2.9829936 -2.9829936 0.0019273319 0.0032559813 -0.00020546719 0.0027314815 -2.9829936 0 442300 -2.9829936 -2.9829936 0.00014090761 7.394888e-05 2.9609697e-05 0.00031916426 -2.9829936 0 442400 -2.9829936 -2.9829936 3.3921663e-06 -3.3360401e-06 9.6018143e-06 3.9107246e-06 -2.9829936 0 442500 -2.9829936 -2.9829936 1.5935434e-06 7.2036863e-06 5.3446959e-06 -7.7677519e-06 -2.9829936 0 442600 -2.9829936 -2.9829936 -4.1876802e-06 -3.051483e-06 -2.7750435e-06 -6.7365141e-06 -2.9829936 0 442700 -2.9829936 -2.9829936 -4.282087e-07 -6.5142838e-07 -5.6017172e-07 -7.3025994e-08 -2.9829936 0 442786 -2.9829936 -2.9829936 1.1184175e-07 1.7980459e-07 1.9480781e-07 -3.9087158e-08 -2.9829936 0 Loop time of 6.93127 on 1 procs for 1044 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 = -2.9828554681 -2.98299355246 -2.98299355246 Force two-norm initial, final = 0.0238549 3.70347e-10 Force max component initial, final = 0.022846 2.67386e-10 Final line search alpha, max atom move = 1 2.67386e-10 Iterations, force evaluations = 1044 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7159 | 6.7159 | 6.7159 | 0.0 | 96.89 Neigh | 0.0046558 | 0.0046558 | 0.0046558 | 0.0 | 0.07 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.79 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.1545 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442786 -2.9844211 -2.9844211 -5.2173117 1.5504542 -1.7018969 -15.500492 -2.9844211 0 442800 -2.9845216 -2.9845216 0.39017039 -0.63049852 1.1005313 0.70047842 -2.9845216 0 442900 -2.984542 -2.984542 -0.60364078 -0.40728182 -0.68796485 -0.71567569 -2.984542 0 443000 -2.9845442 -2.9845442 0.16752262 0.24278121 0.19867527 0.06111139 -2.9845442 0 443100 -2.9845443 -2.9845443 -0.038035703 -0.050356105 -0.017899855 -0.04585115 -2.9845443 0 443200 -2.9845443 -2.9845443 0.042846116 0.05150908 0.019818605 0.057210663 -2.9845443 0 443300 -2.9845444 -2.9845444 0.0021471303 -0.00015086656 -0.0067011273 0.013293385 -2.9845444 0 443400 -2.9845444 -2.9845444 -0.00056173438 -0.0012796425 -0.00037579635 -2.9764273e-05 -2.9845444 0 443492 -2.9845444 -2.9845444 -1.5286533e-06 -1.2414537e-06 -1.578298e-06 -1.7662082e-06 -2.9845444 0 Loop time of 4.65074 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98442106533 -2.98454435197 -2.98454435197 Force two-norm initial, final = 0.0222711 5.60736e-08 Force max component initial, final = 0.0212739 1.07181e-08 Final line search alpha, max atom move = 0.5 5.35903e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5061 | 4.5061 | 4.5061 | 0.0 | 96.89 Neigh | 0.0039499 | 0.0039499 | 0.0039499 | 0.0 | 0.08 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 0.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.1034 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443492 -2.9857153 -2.9857153 -4.2858798 1.2704718 -1.6019746 -12.526137 -2.9857153 0 443500 -2.9857704 -2.9857704 0.47756715 1.1524107 1.8569163 -1.5766255 -2.9857704 0 443600 -2.9857933 -2.9857933 -0.054221849 -0.47406897 0.66428083 -0.35287741 -2.9857933 0 443700 -2.9857954 -2.9857954 -0.0097791175 -0.13431535 0.176328 -0.07135 -2.9857954 0 443800 -2.9857956 -2.9857956 0.026675319 0.0054165504 0.085756414 -0.011147009 -2.9857956 0 443900 -2.9857957 -2.9857957 0.0075358361 0.0076904366 0.011273356 0.0036437159 -2.9857957 0 444000 -2.9857957 -2.9857957 -0.0009456284 -0.00071652352 0.0012558714 -0.003376233 -2.9857957 0 444100 -2.9857957 -2.9857957 -0.00014250472 -0.00018898828 -0.00015593877 -8.2587113e-05 -2.9857957 0 444198 -2.9857957 -2.9857957 1.7368361e-08 4.6970499e-06 -3.6560668e-06 -9.8887803e-07 -2.9857957 0 Loop time of 4.73554 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98571534978 -2.98579569539 -2.98579569539 Force two-norm initial, final = 0.0180406 6.07306e-08 Force max component initial, final = 0.0171852 1.45462e-08 Final line search alpha, max atom move = 0.5 7.2731e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5883 | 4.5883 | 4.5883 | 0.0 | 96.89 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.05 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.02 Other | | 0.1067 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 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 : 444198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444198 -2.9864625 -2.9864625 -2.4936309 0.85559825 -1.112125 -7.224366 -2.9864625 0 444200 -2.9864639 -2.9864639 -0.89089165 -1.4115533 -1.2474539 -0.013667794 -2.9864639 0 444300 -2.9864877 -2.9864877 0.023913665 0.0026831088 0.047689802 0.021368086 -2.9864877 0 444400 -2.9864878 -2.9864878 -0.026397753 -0.034928838 0.002677175 -0.046941596 -2.9864878 0 444500 -2.9864878 -2.9864878 0.016216091 0.015648219 0.019499365 0.013500689 -2.9864878 0 444600 -2.9864879 -2.9864879 0.0015594327 0.0019870456 0.0023380939 0.00035315867 -2.9864879 0 444700 -2.9864879 -2.9864879 0.00013409966 -0.00050231116 -0.00012163511 0.0010262453 -2.9864879 0 444800 -2.9864879 -2.9864879 -0.00068855264 -0.00075090063 -0.00075693589 -0.00055782138 -2.9864879 0 444900 -2.9864879 -2.9864879 8.6560617e-07 5.2217142e-07 -5.4108977e-06 7.4855448e-06 -2.9864879 0 444909 -2.9864879 -2.9864879 -1.8900663e-08 -4.1059113e-07 -5.8730866e-07 9.4119779e-07 -2.9864879 0 Loop time of 4.64674 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9864624872 -2.98648785198 -2.98648785198 Force two-norm initial, final = 0.0104451 7.43899e-09 Force max component initial, final = 0.00990854 1.63143e-09 Final line search alpha, max atom move = 0.5 8.15714e-10 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5031 | 4.5031 | 4.5031 | 0.0 | 96.91 Neigh | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 0.06 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.80 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.1031 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444909 -2.9864313 -2.9864313 0.24587651 0.53527135 -0.36567163 0.5680298 -2.9864313 0 445000 -2.9864315 -2.9864315 0.00055701173 0.0024321054 -0.0092476612 0.008486591 -2.9864315 0 445100 -2.9864315 -2.9864315 -0.0012817933 -0.0011576704 -0.00099080482 -0.0016969047 -2.9864315 0 445200 -2.9864315 -2.9864315 0.0003793432 0.00017469829 0.0017961431 -0.00083281185 -2.9864315 0 445262 -2.9864315 -2.9864315 5.2284069e-06 -4.9126899e-05 7.8712448e-05 -1.3900328e-05 -2.9864315 0 Loop time of 2.40403 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98643130497 -2.98643146047 -2.98643146047 Force two-norm initial, final = 0.00120004 1.57974e-07 Force max component initial, final = 0.000778951 1.07943e-07 Final line search alpha, max atom move = 0.5 5.39717e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3321 | 2.3321 | 2.3321 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Other | | 0.05319 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445262 -2.9855895 -2.9855895 3.0282164 -0.045528905 0.38018279 8.7499953 -2.9855895 0 445300 -2.9856229 -2.9856229 -1.1974124 -0.85477154 -1.7633948 -0.97407074 -2.9856229 0 445400 -2.9856247 -2.9856247 0.017793381 -0.011830457 0.030341744 0.034868855 -2.9856247 0 445500 -2.9856247 -2.9856247 -0.00084730926 0.0080191769 0.00091186246 -0.011472967 -2.9856247 0 445600 -2.9856247 -2.9856247 -0.0002653893 0.00030068834 -0.00069019716 -0.00040665909 -2.9856247 0 445615 -2.9856247 -2.9856247 2.0640138e-06 -1.6033135e-05 1.2320429e-05 9.9047475e-06 -2.9856247 0 Loop time of 2.3051 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98558951032 -2.98562469674 -2.98562469674 Force two-norm initial, final = 0.0124664 1.16065e-07 Force max component initial, final = 0.0119992 2.39353e-08 Final line search alpha, max atom move = 0.5 1.19677e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2345 | 2.2345 | 2.2345 | 0.0 | 96.94 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.08 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 0.78 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.02 Other | | 0.05037 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 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 : 445615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445615 -2.9841499 -2.9841499 5.3252569 -0.65756813 1.0893366 15.544002 -2.9841499 0 445700 -2.9842523 -2.9842523 -0.2564045 -0.74352309 -0.84868473 0.82299431 -2.9842523 0 445800 -2.9842544 -2.9842544 -0.0098098214 -0.056994494 -0.043099617 0.070664646 -2.9842544 0 445900 -2.9842544 -2.9842544 -0.0007479568 -0.0083612091 -0.010372626 0.016489965 -2.9842544 0 446000 -2.9842545 -2.9842545 -0.021483677 -0.00016979421 -0.033391468 -0.030889771 -2.9842545 0 446100 -2.9842545 -2.9842545 -0.0011196453 0.0040997364 -0.0045526726 -0.0029059996 -2.9842545 0 446200 -2.9842545 -2.9842545 9.8766016e-05 6.1953163e-05 1.8796766e-05 0.00021554812 -2.9842545 0 446300 -2.9842545 -2.9842545 9.5527334e-06 8.8176921e-08 8.5901008e-06 1.9979922e-05 -2.9842545 0 446336 -2.9842545 -2.9842545 3.8304979e-08 6.5207391e-07 -1.222123e-06 6.8496402e-07 -2.9842545 0 Loop time of 4.8629 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98414993552 -2.98425446754 -2.98425446754 Force two-norm initial, final = 0.0221893 3.92505e-09 Force max component initial, final = 0.0213202 1.67672e-09 Final line search alpha, max atom move = 0.5 8.38358e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7075 | 4.7075 | 4.7075 | 0.0 | 96.80 Neigh | 0.008503 | 0.008503 | 0.008503 | 0.0 | 0.17 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.02 Other | | 0.1079 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 446336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446336 -2.9824231 -2.9824231 6.6009694 -1.2287084 1.4247832 19.606834 -2.9824231 0 446400 -2.9825803 -2.9825803 0.035591997 -0.48100096 0.97916923 -0.39139228 -2.9825803 0 446500 -2.9825829 -2.9825829 -0.1056548 0.053423057 -0.099405562 -0.27098188 -2.9825829 0 446600 -2.9825831 -2.9825831 -0.05222587 -0.060933713 -0.046598806 -0.049145092 -2.9825831 0 446700 -2.9825831 -2.9825831 -0.01969093 -0.035643197 -0.041244147 0.017814556 -2.9825831 0 446800 -2.9825831 -2.9825831 0.0046844293 -0.0039517106 0.0052510237 0.012753975 -2.9825831 0 446900 -2.9825831 -2.9825831 0.00035941843 0.00015983034 -0.0005410093 0.0014594343 -2.9825831 0 447000 -2.9825831 -2.9825831 -0.00020616084 -0.00016493033 -0.00031149085 -0.00014206134 -2.9825831 0 447040 -2.9825831 -2.9825831 2.3421072e-06 8.6798799e-06 9.1265379e-06 -1.0780096e-05 -2.9825831 0 Loop time of 4.70845 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98242311771 -2.98258310686 -2.98258310686 Force two-norm initial, final = 0.0280153 4.82929e-08 Force max component initial, final = 0.0269015 1.47897e-08 Final line search alpha, max atom move = 0.5 7.39485e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5587 | 4.5587 | 4.5587 | 0.0 | 96.82 Neigh | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 0.16 Comm | 0.037106 | 0.037106 | 0.037106 | 0.0 | 0.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.01 Other | | 0.1044 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 447040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447040 -2.9806592 -2.9806592 7.0431438 -1.4942812 1.5667299 21.056983 -2.9806592 0 447100 -2.9808301 -2.9808301 0.92389706 1.0275677 1.0207833 0.72334023 -2.9808301 0 447200 -2.9808377 -2.9808377 0.37271593 0.6246799 0.65788453 -0.16441665 -2.9808377 0 447300 -2.9808385 -2.9808385 -0.052638912 -0.056779265 -0.054986487 -0.046150983 -2.9808385 0 447400 -2.9808385 -2.9808385 -0.029809886 -0.098275723 0.060506246 -0.051660181 -2.9808385 0 447500 -2.9808385 -2.9808385 -0.0012247355 -0.0016603503 -0.00018918737 -0.0018246689 -2.9808385 0 447600 -2.9808385 -2.9808385 -5.2803886e-05 -5.6353293e-05 -5.2912517e-05 -4.9145847e-05 -2.9808385 0 447700 -2.9808385 -2.9808385 -7.510781e-07 -3.4069983e-07 -1.4398128e-06 -4.7272168e-07 -2.9808385 0 447745 -2.9808385 -2.9808385 2.5694375e-09 -5.3593954e-08 4.5081396e-08 1.6220871e-08 -2.9808385 0 Loop time of 4.63175 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98065921566 -2.9808385474 -2.9808385474 Force two-norm initial, final = 0.0300919 1.04665e-10 Force max component initial, final = 0.0289029 7.36054e-11 Final line search alpha, max atom move = 0.5 3.68027e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.488 | 4.488 | 4.488 | 0.0 | 96.90 Neigh | 0.0056551 | 0.0056551 | 0.0056551 | 0.0 | 0.12 Comm | 0.035663 | 0.035663 | 0.035663 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1015 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447745 -2.9799679 -2.9799679 3.1910276 0.71486815 -0.75306825 9.6112829 -2.9799679 0 447800 -2.9800072 -2.9800072 0.4618574 0.38055849 0.40796226 0.59705143 -2.9800072 0 447900 -2.9800079 -2.9800079 -0.015855676 -0.018804435 -0.0079964712 -0.020766122 -2.9800079 0 448000 -2.9800079 -2.9800079 0.038631266 0.047425633 0.057037833 0.011430333 -2.9800079 0 448100 -2.9800079 -2.9800079 7.908175e-06 2.2040675e-05 -1.3030474e-05 1.4714324e-05 -2.9800079 0 448200 -2.9800079 -2.9800079 -0.00021355348 5.0565431e-05 -0.00061342597 -7.7799893e-05 -2.9800079 0 448300 -2.9800079 -2.9800079 -4.1280149e-05 -1.4141296e-05 -8.8959165e-05 -2.0739985e-05 -2.9800079 0 448400 -2.9800079 -2.9800079 -1.2858036e-05 -4.9537375e-06 -1.9317809e-05 -1.4302561e-05 -2.9800079 0 448449 -2.9800079 -2.9800079 3.6777257e-07 3.3587128e-06 -1.8704762e-06 -3.8491896e-07 -2.9800079 0 Loop time of 4.67413 on 1 procs for 704 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97996789299 -2.98000794442 -2.98000794442 Force two-norm initial, final = 0.0137461 6.73058e-09 Force max component initial, final = 0.0131984 4.61323e-09 Final line search alpha, max atom move = 0.5 2.30662e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5309 | 4.5309 | 4.5309 | 0.0 | 96.94 Neigh | 0.003922 | 0.003922 | 0.003922 | 0.0 | 0.08 Comm | 0.035923 | 0.035923 | 0.035923 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.1026 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448449 -2.9781454 -2.9781454 6.9555992 -1.4482873 1.1943519 21.120733 -2.9781454 0 448500 -2.9783171 -2.9783171 0.28979744 -0.027096732 0.39790557 0.49858348 -2.9783171 0 448600 -2.9783208 -2.9783208 -0.00028026966 0.061136479 0.03022224 -0.092199529 -2.9783208 0 448700 -2.9783209 -2.9783209 -0.0059613406 -0.10086958 0.063948222 0.019037331 -2.9783209 0 448800 -2.978321 -2.978321 0.013918588 0.025997036 0.013893742 0.0018649862 -2.978321 0 448900 -2.978321 -2.978321 0.00022974409 -0.00063953823 -0.00076011503 0.0020888855 -2.978321 0 449000 -2.978321 -2.978321 -6.2929153e-05 -0.00022187153 -0.00017667347 0.00020975754 -2.978321 0 449100 -2.978321 -2.978321 -3.5139109e-05 -4.9167576e-05 -4.6313571e-05 -9.9361814e-06 -2.978321 0 449153 -2.978321 -2.978321 2.6895937e-07 -3.6721112e-07 -3.5212774e-07 1.526217e-06 -2.978321 0 Loop time of 4.74666 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97814540092 -2.97832097161 -2.97832097161 Force two-norm initial, final = 0.0301237 4.82203e-09 Force max component initial, final = 0.0290098 2.09622e-09 Final line search alpha, max atom move = 0.5 1.04811e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.595 | 4.595 | 4.595 | 0.0 | 96.80 Neigh | 0.0063052 | 0.0063052 | 0.0063052 | 0.0 | 0.13 Comm | 0.037578 | 0.037578 | 0.037578 | 0.0 | 0.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.1069 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449153 -2.9766882 -2.9766882 6.1437858 -1.5918668 1.058164 18.96506 -2.9766882 0 449200 -2.9768234 -2.9768234 0.10904876 -0.17143863 0.59993842 -0.10135352 -2.9768234 0 449300 -2.9768288 -2.9768288 0.015820407 -0.060237197 -0.12572773 0.23342615 -2.9768288 0 449400 -2.976829 -2.976829 -0.013208602 0.023131302 -0.037772043 -0.024985064 -2.976829 0 449500 -2.9768291 -2.9768291 0.028955291 0.019008623 0.010136625 0.057720624 -2.9768291 0 449600 -2.9768291 -2.9768291 -0.010075453 -0.010539973 -0.018908352 -0.00077803383 -2.9768291 0 449700 -2.9768291 -2.9768291 -0.004823947 -0.0078811441 -0.0037581388 -0.002832558 -2.9768291 0 449800 -2.9768291 -2.9768291 -0.00098626232 -0.00065704511 -0.0013631819 -0.00093855995 -2.9768291 0 449862 -2.9768291 -2.9768291 4.9783938e-08 -9.9223176e-06 1.0479325e-05 -4.0765578e-07 -2.9768291 0 Loop time of 4.63282 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97668821634 -2.97682907204 -2.97682907204 Force two-norm initial, final = 0.0270672 4.87052e-08 Force max component initial, final = 0.026061 1.44057e-08 Final line search alpha, max atom move = 0.5 7.20283e-09 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4868 | 4.4868 | 4.4868 | 0.0 | 96.85 Neigh | 0.0056682 | 0.0056682 | 0.0056682 | 0.0 | 0.12 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 0.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.02 Other | | 0.1027 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449862 -2.9754586 -2.9754586 5.1820744 -1.5096233 0.91778349 16.138063 -2.9754586 0 449900 -2.9755577 -2.9755577 0.46327731 0.24328779 0.69797815 0.44856597 -2.9755577 0 450000 -2.9755622 -2.9755622 -0.010502011 0.043881565 -0.12338463 0.047997029 -2.9755622 0 450100 -2.9755623 -2.9755623 -0.0054228845 -0.0091294495 -0.0030006472 -0.0041385567 -2.9755623 0 450200 -2.9755623 -2.9755623 -3.0228444e-05 -4.1057109e-05 5.7322483e-05 -0.00010695071 -2.9755623 0 450217 -2.9755623 -2.9755623 -6.0981923e-08 -8.6171425e-08 -1.3945223e-06 1.297748e-06 -2.9755623 0 Loop time of 2.25125 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97545858627 -2.97556226669 -2.97556226669 Force two-norm initial, final = 0.0230543 8.05492e-08 Force max component initial, final = 0.0221856 1.71519e-08 Final line search alpha, max atom move = 0.5 8.57595e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1734 | 2.1734 | 2.1734 | 0.0 | 96.54 Neigh | 0.007858 | 0.007858 | 0.007858 | 0.0 | 0.35 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.81 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Other | | 0.05135 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 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 : 450217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450217 -2.9744611 -2.9744611 4.202213 -1.3090782 0.74929415 13.166423 -2.9744611 0 450300 -2.9745291 -2.9745291 -0.02142305 0.25078021 0.11995216 -0.43500152 -2.9745291 0 450400 -2.9745306 -2.9745306 0.015813863 0.091952427 0.020596437 -0.065107277 -2.9745306 0 450500 -2.9745308 -2.9745308 0.010476488 0.055608389 -0.016012722 -0.0081662023 -2.9745308 0 450600 -2.9745308 -2.9745308 -0.0024846798 -0.030880122 0.018818705 0.0046073773 -2.9745308 0 450700 -2.9745308 -2.9745308 0.00043787774 -0.00060143886 0.0030777884 -0.0011627163 -2.9745308 0 450800 -2.9745308 -2.9745308 1.5233566e-06 3.729178e-06 8.7851297e-06 -7.9442379e-06 -2.9745308 0 450895 -2.9745308 -2.9745308 1.932692e-08 2.9886236e-07 -7.8662891e-08 -1.6221871e-07 -2.9745308 0 Loop time of 4.41727 on 1 procs for 678 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 = -2.97446110857 -2.97453080978 -2.97453080978 Force two-norm initial, final = 0.0188181 6.93914e-10 Force max component initial, final = 0.0181071 4.11152e-10 Final line search alpha, max atom move = 1 4.11152e-10 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2779 | 4.2779 | 4.2779 | 0.0 | 96.85 Neigh | 0.0039518 | 0.0039518 | 0.0039518 | 0.0 | 0.09 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 0.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.02 Other | | 0.09944 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450895 -2.9736924 -2.9736924 3.25684 -1.0365235 0.57646852 10.230575 -2.9736924 0 450900 -2.9737203 -2.9737203 -3.7982158 -2.2003353 -1.1069597 -8.0873526 -2.9737203 0 451000 -2.9737342 -2.9737342 0.11721897 0.0054191325 0.18398149 0.16225629 -2.9737342 0 451100 -2.9737346 -2.9737346 -0.0035073521 -0.0379471 0.010502615 0.016922429 -2.9737346 0 451200 -2.9737346 -2.9737346 -0.0263165 -0.044199913 0.0043389713 -0.03908856 -2.9737346 0 451300 -2.9737347 -2.9737347 0.0021341366 -0.00079367352 0.0052760613 0.0019200221 -2.9737347 0 451400 -2.9737347 -2.9737347 0.00010354368 3.1158672e-05 0.00018735541 9.2116976e-05 -2.9737347 0 451500 -2.9737347 -2.9737347 2.3565986e-06 4.9933045e-06 -5.7489732e-07 2.6513887e-06 -2.9737347 0 451554 -2.9737347 -2.9737347 5.2277083e-06 9.9975234e-06 9.1003766e-08 5.5945977e-06 -2.9737347 0 Loop time of 4.42223 on 1 procs for 659 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 = -2.973692416 -2.97373465499 -2.97373465499 Force two-norm initial, final = 0.0146169 1.58356e-08 Force max component initial, final = 0.0140739 1.3757e-08 Final line search alpha, max atom move = 1 1.3757e-08 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2836 | 4.2836 | 4.2836 | 0.0 | 96.87 Neigh | 0.0050545 | 0.0050545 | 0.0050545 | 0.0 | 0.11 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 0.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Other | | 0.09753 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451554 -2.973148 -2.973148 2.2951517 -0.80978992 0.40788097 7.287364 -2.973148 0 451600 -2.973168 -2.973168 0.30052436 0.7988244 -0.54078413 0.64353281 -2.973168 0 451700 -2.9731695 -2.9731695 0.0011948117 0.06681132 -0.11120061 0.047973726 -2.9731695 0 451800 -2.9731695 -2.9731695 -0.03280125 -0.051199054 -0.015432773 -0.031771924 -2.9731695 0 451900 -2.9731695 -2.9731695 -0.0015028843 0.0041845661 -0.0021172762 -0.0065759428 -2.9731695 0 451971 -2.9731695 -2.9731695 1.5685602e-05 2.5861278e-05 -6.1617266e-06 2.7357255e-05 -2.9731695 0 Loop time of 2.79827 on 1 procs for 417 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97314796046 -2.97316953817 -2.97316953817 Force two-norm initial, final = 0.0104159 3.01737e-07 Force max component initial, final = 0.0100275 5.24187e-08 Final line search alpha, max atom move = 0.5 2.62093e-08 Iterations, force evaluations = 417 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7117 | 2.7117 | 2.7117 | 0.0 | 96.91 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.08 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.78 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.02 Other | | 0.0622 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 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 : 451971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451971 -2.9728255 -2.9728255 1.3400066 -0.50252918 0.23042105 4.2921279 -2.9728255 0 452000 -2.9728326 -2.9728326 -0.22589728 0.26064642 -0.92649284 -0.011845431 -2.9728326 0 452100 -2.9728332 -2.9728332 -0.052481896 -0.11359195 -0.007615834 -0.036237901 -2.9728332 0 452200 -2.9728332 -2.9728332 -0.0032973181 -0.0016004197 -0.0053612046 -0.0029303301 -2.9728332 0 452300 -2.9728332 -2.9728332 -0.0012572979 -0.0020133924 -0.00045538029 -0.0013031209 -2.9728332 0 452326 -2.9728332 -2.9728332 1.2802613e-07 -2.6423616e-07 2.7272094e-06 -2.0788949e-06 -2.9728332 0 Loop time of 2.3916 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97282550729 -2.97283317028 -2.97283317028 Force two-norm initial, final = 0.00614037 1.73036e-07 Force max component initial, final = 0.00590706 3.69932e-08 Final line search alpha, max atom move = 0.5 1.84966e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3185 | 2.3185 | 2.3185 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.78 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Other | | 0.05411 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452326 -2.9727194 -2.9727194 0.50819947 -0.065373567 0.12288423 1.4670877 -2.9727194 0 452400 -2.9727202 -2.9727202 -0.14351613 -0.088138017 -0.17598302 -0.16642737 -2.9727202 0 452500 -2.9727203 -2.9727203 0.0032947342 0.00071510198 0.012399432 -0.0032303316 -2.9727203 0 452600 -2.9727203 -2.9727203 0.0017865656 0.0022916068 -0.0014694935 0.0045375835 -2.9727203 0 452679 -2.9727203 -2.9727203 8.8135531e-06 2.1828918e-06 3.639436e-06 2.0618332e-05 -2.9727203 0 Loop time of 2.34274 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97271935574 -2.972720253 -2.972720253 Force two-norm initial, final = 0.00208995 4.5631e-08 Force max component initial, final = 0.0020193 2.83792e-08 Final line search alpha, max atom move = 0.5 1.41896e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2713 | 2.2713 | 2.2713 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Other | | 0.05248 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452679 -2.9728291 -2.9728291 -0.44404755 0.13246042 -0.087898147 -1.3767049 -2.9728291 0 452700 -2.9728297 -2.9728297 0.10697697 -0.19355466 0.10772651 0.40675907 -2.9728297 0 452800 -2.9728298 -2.9728298 -0.066481324 -0.082616383 -0.05211835 -0.064709238 -2.9728298 0 452900 -2.9728299 -2.9728299 0.0058302802 0.0092957454 0.0080176685 0.00017742679 -2.9728299 0 453000 -2.9728299 -2.9728299 -0.001224174 -0.0014412078 -0.0024461527 0.0002148386 -2.9728299 0 453100 -2.9728299 -2.9728299 0.00010436296 -0.00014279718 -0.00046857476 0.00092446083 -2.9728299 0 453200 -2.9728299 -2.9728299 -5.7837626e-05 -5.0952646e-05 -7.1406618e-05 -5.1153615e-05 -2.9728299 0 453256 -2.9728299 -2.9728299 8.259929e-05 2.220289e-05 0.0001907136 3.4881379e-05 -2.9728299 0 Loop time of 3.80285 on 1 procs for 577 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 = -2.97282906676 -2.97282985308 -2.97282985308 Force two-norm initial, final = 0.00196388 2.69479e-07 Force max component initial, final = 0.00189497 2.625e-07 Final line search alpha, max atom move = 1 2.625e-07 Iterations, force evaluations = 577 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6879 | 3.6879 | 3.6879 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.02 Other | | 0.08446 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453256 -2.9731564 -2.9731564 -1.2852499 0.45178223 -0.22899678 -4.0785353 -2.9731564 0 453300 -2.9731632 -2.9731632 -0.36715295 -0.64810263 0.018798675 -0.47215491 -2.9731632 0 453400 -2.9731636 -2.9731636 -0.060889959 0.02807708 -0.11630802 -0.094438941 -2.9731636 0 453500 -2.9731637 -2.9731637 -0.010573594 -0.025976857 -0.00024047952 -0.0055034449 -2.9731637 0 453600 -2.9731637 -2.9731637 -0.0021025208 -0.00040621717 -0.0044916046 -0.0014097406 -2.9731637 0 453700 -2.9731637 -2.9731637 0.00016810334 0.0002408362 -3.215357e-05 0.00029562738 -2.9731637 0 453800 -2.9731637 -2.9731637 8.041413e-05 0.00015832804 0.00011372676 -3.0812408e-05 -2.9731637 0 453831 -2.9731637 -2.9731637 -1.4111415e-05 7.2498913e-06 -4.3907407e-05 -5.6767298e-06 -2.9731637 0 Loop time of 3.91483 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 = -2.97315644551 -2.97316366363 -2.97316366363 Force two-norm initial, final = 0.00582832 8.13357e-08 Force max component initial, final = 0.00561372 6.04287e-08 Final line search alpha, max atom move = 1 6.04287e-08 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7972 | 3.7972 | 3.7972 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03022 | 0.03022 | 0.03022 | 0.0 | 0.77 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.01 Other | | 0.08667 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453831 -2.9737034 -2.9737034 -2.1070732 0.71305257 -0.34806752 -6.6862048 -2.9737034 0 453900 -2.9737225 -2.9737225 0.0076577746 -0.44909436 0.54626879 -0.074201106 -2.9737225 0 454000 -2.9737233 -2.9737233 -0.010118824 -0.024035821 0.041864719 -0.04818537 -2.9737233 0 454100 -2.9737233 -2.9737233 0.0038089304 0.020910802 -0.010290769 0.00080675823 -2.9737233 0 454200 -2.9737233 -2.9737233 -0.0022500588 -0.0016101949 -0.0039184697 -0.0012215119 -2.9737233 0 454300 -2.9737233 -2.9737233 0.0022747976 -0.0021856929 0.0030363744 0.0059737113 -2.9737233 0 454400 -2.9737233 -2.9737233 2.7057695e-05 0.0001406534 -1.5240513e-05 -4.42398e-05 -2.9737233 0 454500 -2.9737233 -2.9737233 -2.9203782e-06 -1.9494239e-06 1.2823939e-06 -8.0941045e-06 -2.9737233 0 454505 -2.9737233 -2.9737233 4.6673293e-06 -8.9843764e-06 9.0651385e-06 1.3921226e-05 -2.9737233 0 Loop time of 4.45226 on 1 procs for 674 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9737033562 -2.97372332392 -2.97372332392 Force two-norm initial, final = 0.00955343 2.62238e-08 Force max component initial, final = 0.00920197 1.91593e-08 Final line search alpha, max atom move = 1 1.91593e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3163 | 4.3163 | 4.3163 | 0.0 | 96.95 Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.04 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 0.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.02 Other | | 0.0987 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 454505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454505 -2.9744741 -2.9744741 -2.9477923 0.91264797 -0.51229318 -9.2437316 -2.9744741 0 454600 -2.9745129 -2.9745129 -0.013803106 0.0021651676 -0.2919145 0.24834001 -2.9745129 0 454700 -2.9745131 -2.9745131 0.038607878 0.030268305 0.030646944 0.054908386 -2.9745131 0 454800 -2.9745131 -2.9745131 0.0028468556 -0.0039770652 0.015059619 -0.0025419869 -2.9745131 0 454900 -2.9745131 -2.9745131 0.0020328493 0.00089604 0.0047156149 0.00048689313 -2.9745131 0 455000 -2.9745131 -2.9745131 0.00024923433 -0.00018831613 0.00065572659 0.00028029252 -2.9745131 0 455100 -2.9745131 -2.9745131 8.5727735e-06 1.0835199e-05 -1.2599547e-05 2.7482669e-05 -2.9745131 0 455177 -2.9745131 -2.9745131 -1.3994807e-06 -2.828803e-06 -1.4234863e-06 5.3847226e-08 -2.9745131 0 Loop time of 4.50129 on 1 procs for 672 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 = -2.97447414804 -2.97451312282 -2.97451312282 Force two-norm initial, final = 0.0132013 4.41269e-09 Force max component initial, final = 0.0127196 3.89145e-09 Final line search alpha, max atom move = 1 3.89145e-09 Iterations, force evaluations = 672 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3639 | 4.3639 | 4.3639 | 0.0 | 96.95 Neigh | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.04 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 0.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.09954 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 455177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455177 -2.9754738 -2.9754738 -3.767292 1.0507195 -0.65664222 -11.695953 -2.9754738 0 455200 -2.9755303 -2.9755303 0.2061031 0.52663423 1.1906208 -1.0989457 -2.9755303 0 455300 -2.9755364 -2.9755364 0.021085304 0.21478015 0.30508023 -0.45660447 -2.9755364 0 455400 -2.9755375 -2.9755375 -0.013552266 0.09672779 -0.0099893785 -0.12739521 -2.9755375 0 455500 -2.9755375 -2.9755375 -0.020638107 -0.02756285 0.022225324 -0.056576796 -2.9755375 0 455600 -2.9755376 -2.9755376 0.0042135343 -0.011305519 -0.010013411 0.033959533 -2.9755376 0 455700 -2.9755376 -2.9755376 7.0188423e-05 -9.9340416e-05 -8.9447556e-05 0.00039935324 -2.9755376 0 455800 -2.9755376 -2.9755376 0.00010316791 5.2872097e-06 3.2696842e-06 0.00030094684 -2.9755376 0 455900 -2.9755376 -2.9755376 -5.8219652e-07 -3.9348399e-07 -2.0844127e-06 7.3130718e-07 -2.9755376 0 455940 -2.9755376 -2.9755376 -5.7646352e-08 -1.37019e-07 -8.2257792e-08 4.6337737e-08 -2.9755376 0 Loop time of 5.16906 on 1 procs for 763 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 = -2.97547380038 -2.97553755684 -2.97553755684 Force two-norm initial, final = 0.0166933 5.07357e-10 Force max component initial, final = 0.01609 1.88431e-10 Final line search alpha, max atom move = 1 1.88431e-10 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.011 | 5.011 | 5.011 | 0.0 | 96.94 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.04 Comm | 0.040552 | 0.040552 | 0.040552 | 0.0 | 0.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.02 Other | | 0.1144 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 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 : 455940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455940 -2.9767037 -2.9767037 -4.5135259 1.2246452 -0.78452805 -13.980695 -2.9767037 0 456000 -2.9767956 -2.9767956 -0.37513719 -0.010463461 -1.0811486 -0.033799548 -2.9767956 0 456100 -2.976797 -2.976797 -0.028238431 0.0034122169 -0.007067735 -0.081059776 -2.976797 0 456200 -2.9767971 -2.9767971 -0.0024510192 -0.0070529863 -0.00022325384 -7.6817585e-05 -2.9767971 0 456300 -2.9767971 -2.9767971 -0.00086979896 -0.00097921305 -0.0012742785 -0.00035590537 -2.9767971 0 456400 -2.9767971 -2.9767971 6.2319417e-05 0.0001661674 -7.4677053e-06 2.8258552e-05 -2.9767971 0 456500 -2.9767971 -2.9767971 -8.6077881e-05 -0.00042605694 6.0831839e-05 0.00010699146 -2.9767971 0 456600 -2.9767971 -2.9767971 5.9392187e-06 4.6364724e-06 1.156616e-05 1.6150236e-06 -2.9767971 0 456656 -2.9767971 -2.9767971 5.7479365e-08 5.6586691e-08 4.4235938e-08 7.1615467e-08 -2.9767971 0 Loop time of 4.86594 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97670366584 -2.97679707102 -2.97679707102 Force two-norm initial, final = 0.019954 8.45353e-10 Force max component initial, final = 0.0192271 1.68424e-10 Final line search alpha, max atom move = 0.5 8.42118e-11 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.716 | 4.716 | 4.716 | 0.0 | 96.92 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.04 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.78 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.1092 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52028 ave 52028 max 52028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52028 Ave neighs/atom = 448.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456656 -2.9781578 -2.9781578 -5.1749505 1.2562219 -0.85458212 -15.926491 -2.9781578 0 456700 -2.9782766 -2.9782766 -0.49079242 -1.4905395 0.13959522 -0.12143302 -2.9782766 0 456800 -2.9782819 -2.9782819 0.20866776 0.17499513 -0.30163796 0.7526461 -2.9782819 0 456900 -2.9782824 -2.9782824 0.0224964 -0.021889415 0.070910747 0.018467869 -2.9782824 0 457000 -2.9782824 -2.9782824 -0.026741528 -0.009932136 -0.044750508 -0.025541938 -2.9782824 0 457100 -2.9782825 -2.9782825 -0.0030500355 -0.0036572297 -0.0036801498 -0.001812727 -2.9782825 0 457159 -2.9782825 -2.9782825 2.3716276e-05 8.13557e-05 8.3751683e-05 -9.3958555e-05 -2.9782825 0 Loop time of 3.2637 on 1 procs for 503 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 = -2.97815784418 -2.97828247609 -2.97828247609 Force two-norm initial, final = 0.0227249 3.1671e-07 Force max component initial, final = 0.021895 1.29173e-07 Final line search alpha, max atom move = 1 1.29173e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.163 | 3.163 | 3.163 | 0.0 | 96.91 Neigh | 0.0021582 | 0.0021582 | 0.0021582 | 0.0 | 0.07 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.80 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.02 Other | | 0.07196 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 457159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457159 -2.979809 -2.979809 -5.7411557 1.2992624 -0.94931863 -17.573411 -2.979809 0 457200 -2.9799502 -2.9799502 0.69939245 2.6761996 0.9320882 -1.5101105 -2.9799502 0 457300 -2.9799627 -2.9799627 0.091920023 0.064201892 0.014824085 0.19673409 -2.9799627 0 457400 -2.9799628 -2.9799628 0.076479115 -0.027210109 0.094036647 0.16261081 -2.9799628 0 457500 -2.9799628 -2.9799628 0.0012042796 -0.0015594451 0.0036799529 0.0014923309 -2.9799628 0 457581 -2.9799628 -2.9799628 0.00063699154 0.00043215898 0.00091175449 0.00056706116 -2.9799628 0 Loop time of 2.78738 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 = -2.97980900824 -2.97996284851 -2.97996284851 Force two-norm initial, final = 0.025065 1.6075e-06 Force max component initial, final = 0.0241489 1.25241e-06 Final line search alpha, max atom move = 1 1.25241e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7026 | 2.7026 | 2.7026 | 0.0 | 96.96 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.08 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 0.75 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.02 Other | | 0.06104 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457581 -2.981597 -2.981597 -6.1804374 1.022408 -0.98918544 -18.574535 -2.981597 0 457600 -2.9817431 -2.9817431 0.92260743 -2.0453891 0.84165288 3.9715585 -2.9817431 0 457700 -2.9817661 -2.9817661 0.16468481 0.49129117 0.3850673 -0.38230405 -2.9817661 0 457800 -2.9817693 -2.9817693 -0.2184672 -0.29770407 -0.19685342 -0.16084411 -2.9817693 0 457900 -2.9817696 -2.9817696 0.11687663 0.04971428 0.13834516 0.16257044 -2.9817696 0 458000 -2.9817697 -2.9817697 0.035184898 0.084688227 0.0080351758 0.012831292 -2.9817697 0 458100 -2.9817697 -2.9817697 0.019958483 0.039435141 -0.013749136 0.034189443 -2.9817697 0 458200 -2.9817697 -2.9817697 -0.00016355573 0.00097609961 -0.0015787977 0.00011203096 -2.9817697 0 458285 -2.9817697 -2.9817697 -1.9624228e-06 6.1184088e-06 7.0532614e-06 -1.9058938e-05 -2.9817697 0 Loop time of 4.69887 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98159704828 -2.98176973739 -2.98176973739 Force two-norm initial, final = 0.0264555 4.17944e-08 Force max component initial, final = 0.025513 2.61797e-08 Final line search alpha, max atom move = 0.5 1.30899e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5537 | 4.5537 | 4.5537 | 0.0 | 96.91 Neigh | 0.0038261 | 0.0038261 | 0.0038261 | 0.0 | 0.08 Comm | 0.036417 | 0.036417 | 0.036417 | 0.0 | 0.78 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.104 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458285 -2.9834049 -2.9834049 -6.0583443 0.72951235 -0.92042432 -17.984121 -2.9834049 0 458300 -2.9835451 -2.9835451 -0.11150111 0.30962168 -0.75749572 0.11337072 -2.9835451 0 458400 -2.9835678 -2.9835678 -0.10423327 0.21953684 0.47928012 -1.0115168 -2.9835678 0 458500 -2.9835711 -2.9835711 0.0073076596 0.065375345 -0.21378672 0.17033436 -2.9835711 0 458600 -2.9835716 -2.9835716 -0.039108554 -0.10399531 -0.013191754 -0.00013859728 -2.9835716 0 458700 -2.9835717 -2.9835717 0.0064445841 -0.011155743 0.019034881 0.011454615 -2.9835717 0 458800 -2.9835717 -2.9835717 -0.012233008 -0.014820326 -0.0079382985 -0.013940399 -2.9835717 0 458900 -2.9835717 -2.9835717 0.0010792454 0.0020319774 0.00034048205 0.00086527688 -2.9835717 0 458989 -2.9835717 -2.9835717 3.0882292e-05 9.7280672e-05 0.00018465701 -0.0001892908 -2.9835717 0 Loop time of 4.71378 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98340485837 -2.98357165415 -2.98357165415 Force two-norm initial, final = 0.0256216 6.43517e-07 Force max component initial, final = 0.0246903 2.59893e-07 Final line search alpha, max atom move = 0.5 1.29947e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5663 | 4.5663 | 4.5663 | 0.0 | 96.87 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.09 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.78 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.1056 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458989 -2.9850364 -2.9850364 -5.3177609 0.36189349 -0.59143437 -15.723742 -2.9850364 0 459000 -2.9851401 -2.9851401 1.3232124 1.9324635 0.49754813 1.5396256 -2.9851401 0 459100 -2.9851645 -2.9851645 -0.2507162 -0.17159327 0.048914866 -0.6294702 -2.9851645 0 459200 -2.9851647 -2.9851647 0.010528645 0.059369362 0.021036345 -0.048819771 -2.9851647 0 459300 -2.9851647 -2.9851647 0.015507065 0.030009368 0.011927744 0.0045840837 -2.9851647 0 459400 -2.9851647 -2.9851647 0.0018866829 0.002020009 -0.0029687899 0.0066088297 -2.9851647 0 459500 -2.9851647 -2.9851647 3.0717601e-05 2.8607437e-05 8.8602142e-05 -2.5056777e-05 -2.9851647 0 459600 -2.9851647 -2.9851647 1.3878379e-07 1.6480103e-07 -1.1791565e-08 2.633419e-07 -2.9851647 0 459700 -2.9851647 -2.9851647 7.8545682e-11 3.9276347e-10 -3.1754452e-11 -1.2537197e-10 -2.9851647 0 459707 -2.9851647 -2.9851647 -5.7768372e-11 -3.067274e-10 -1.1022258e-10 2.4364487e-10 -2.9851647 0 Loop time of 4.72795 on 1 procs for 718 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 = -2.98503643498 -2.9851647157 -2.9851647157 Force two-norm initial, final = 0.022389 8.48207e-13 Force max component initial, final = 0.0215772 4.207e-13 Final line search alpha, max atom move = 1 4.207e-13 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5825 | 4.5825 | 4.5825 | 0.0 | 96.92 Neigh | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 0.05 Comm | 0.036611 | 0.036611 | 0.036611 | 0.0 | 0.77 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.02 Other | | 0.1057 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459707 -2.9862243 -2.9862243 -3.9018189 -0.26910814 -0.11589942 -11.320449 -2.9862243 0 459800 -2.9862883 -2.9862883 0.09152944 0.12453279 0.083048536 0.067006994 -2.9862883 0 459900 -2.9862884 -2.9862884 0.015482015 0.063132189 0.021940151 -0.038626295 -2.9862884 0 460000 -2.9862885 -2.9862885 -0.00085259764 0.00020276217 -0.00077303301 -0.0019875221 -2.9862885 0 460060 -2.9862885 -2.9862885 -2.8141729e-05 -6.3787141e-05 -6.9251083e-05 4.8613038e-05 -2.9862885 0 Loop time of 2.36121 on 1 procs for 353 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98622429371 -2.98628845716 -2.98628845716 Force two-norm initial, final = 0.0161007 2.96184e-07 Force max component initial, final = 0.0155288 9.49716e-08 Final line search alpha, max atom move = 0.5 4.74858e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2865 | 2.2865 | 2.2865 | 0.0 | 96.83 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.08 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 0.85 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Other | | 0.05252 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460060 -2.9867026 -2.9867026 -1.5160063 -0.86840312 0.59423936 -4.2738551 -2.9867026 0 460100 -2.9867112 -2.9867112 0.10391922 -0.27491038 0.46416023 0.12250782 -2.9867112 0 460200 -2.9867116 -2.9867116 -0.097736177 -0.16444877 -0.084138665 -0.0446211 -2.9867116 0 460300 -2.9867116 -2.9867116 0.0014226867 -0.016668372 0.014735223 0.0062012091 -2.9867116 0 460400 -2.9867116 -2.9867116 0.0079658731 0.0064709343 0.010337401 0.0070892845 -2.9867116 0 460500 -2.9867116 -2.9867116 -7.9763033e-05 -0.00012757171 -3.7820399e-05 -7.3896996e-05 -2.9867116 0 460600 -2.9867116 -2.9867116 3.6191193e-05 1.2998705e-05 3.2685894e-05 6.2888979e-05 -2.9867116 0 460617 -2.9867116 -2.9867116 2.0606274e-06 3.1652252e-05 -3.2556616e-05 7.0862464e-06 -2.9867116 0 Loop time of 3.71339 on 1 procs for 557 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 = -2.98670256991 -2.98671162486 -2.98671162486 Force two-norm initial, final = 0.00625367 6.32106e-08 Force max component initial, final = 0.00586111 4.46423e-08 Final line search alpha, max atom move = 1 4.46423e-08 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6012 | 3.6012 | 3.6012 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029378 | 0.029378 | 0.029378 | 0.0 | 0.79 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.02 Other | | 0.08212 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460617 -2.986352 -2.986352 1.2833675 -1.3991593 1.458146 3.7911159 -2.986352 0 460700 -2.9863589 -2.9863589 -0.02626981 -0.043982568 -0.038717459 0.003890599 -2.9863589 0 460800 -2.9863589 -2.9863589 -0.0016851964 -0.003922659 -0.0060591439 0.0049262136 -2.9863589 0 460900 -2.9863589 -2.9863589 0.0022557597 0.0018289814 -0.0011627492 0.0061010469 -2.9863589 0 460975 -2.9863589 -2.9863589 2.5785594e-07 2.0337062e-05 -2.1501247e-05 1.9377532e-06 -2.9863589 0 Loop time of 2.40018 on 1 procs for 358 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98635198701 -2.98635891743 -2.98635891743 Force two-norm initial, final = 0.00606617 6.0491e-08 Force max component initial, final = 0.00519858 2.94841e-08 Final line search alpha, max atom move = 0.5 1.4742e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3279 | 2.3279 | 2.3279 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.02 Other | | 0.05318 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460975 -2.9853059 -2.9853059 3.6972335 -2.011959 2.0044664 11.099193 -2.9853059 0 461000 -2.9853548 -2.9853548 0.14950269 -0.34495598 1.9994311 -1.205967 -2.9853548 0 461100 -2.9853602 -2.9853602 -0.078631736 -0.027732524 -0.31331199 0.10514931 -2.9853602 0 461200 -2.9853608 -2.9853608 0.064039786 0.048291598 0.13542314 0.0084046206 -2.9853608 0 461300 -2.9853608 -2.9853608 -0.017960234 -0.014935623 -0.023369317 -0.015575763 -2.9853608 0 461400 -2.9853608 -2.9853608 -0.0035119559 -0.014312605 -0.014777801 0.018554538 -2.9853608 0 461500 -2.9853608 -2.9853608 0.0015080693 0.0064511324 0.0048791144 -0.0068060391 -2.9853608 0 461600 -2.9853608 -2.9853608 -0.0004876228 -0.00071086197 -0.0017778338 0.0010258273 -2.9853608 0 461700 -2.9853608 -2.9853608 -0.00064275015 6.7214201e-05 6.9717861e-05 -0.0020651825 -2.9853608 0 461800 -2.9853608 -2.9853608 0.00023663288 0.000172904 0.00048354153 5.3453115e-05 -2.9853608 0 461900 -2.9853608 -2.9853608 -4.3648769e-05 -7.0877006e-05 7.0654025e-05 -0.00013072333 -2.9853608 0 462000 -2.9853608 -2.9853608 -2.9010985e-05 -4.1559859e-05 -3.3829768e-05 -1.1643326e-05 -2.9853608 0 462032 -2.9853608 -2.9853608 -2.6542718e-09 -3.8683236e-08 5.6246317e-08 -2.5525895e-08 -2.9853608 0 Loop time of 7.07235 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98530588713 -2.98536081022 -2.98536081022 Force two-norm initial, final = 0.0162657 6.25516e-09 Force max component initial, final = 0.015221 2.11479e-09 Final line search alpha, max atom move = 0.5 1.0574e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8545 | 6.8545 | 6.8545 | 0.0 | 96.92 Neigh | 0.0039461 | 0.0039461 | 0.0039461 | 0.0 | 0.06 Comm | 0.054914 | 0.054914 | 0.054914 | 0.0 | 0.78 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.02 Other | | 0.1576 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462032 -2.9838588 -2.9838588 5.4212135 -2.0920865 2.3799468 15.97578 -2.9838588 0 462100 -2.9839653 -2.9839653 -0.61180979 -0.48191321 -0.82680313 -0.52671304 -2.9839653 0 462200 -2.9839681 -2.9839681 0.021819835 -0.0013313378 0.11041948 -0.043628638 -2.9839681 0 462300 -2.9839681 -2.9839681 0.0015819583 0.0050851298 -0.014432488 0.014093233 -2.9839681 0 462400 -2.9839681 -2.9839681 -0.010668875 -0.015364785 -0.0034782575 -0.013163581 -2.9839681 0 462500 -2.9839681 -2.9839681 -0.00079557299 -0.0018743684 0.0017804699 -0.0022928205 -2.9839681 0 462600 -2.9839681 -2.9839681 0.00075731242 -0.00014261022 0.0046507653 -0.0022362178 -2.9839681 0 462700 -2.9839681 -2.9839681 0.00032417338 0.00037812151 0.00059892514 -4.5265179e-06 -2.9839681 0 462724 -2.9839681 -2.9839681 -0.0001487611 -8.9625969e-05 -0.00023457446 -0.00012208287 -2.9839681 0 Loop time of 4.70123 on 1 procs for 692 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 = -2.98385875887 -2.9839681419 -2.9839681419 Force two-norm initial, final = 0.0231429 4.09225e-07 Force max component initial, final = 0.0219136 3.21839e-07 Final line search alpha, max atom move = 1 3.21839e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5555 | 4.5555 | 4.5555 | 0.0 | 96.90 Neigh | 0.0061884 | 0.0061884 | 0.0061884 | 0.0 | 0.13 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.1033 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462724 -2.9822857 -2.9822857 6.0559669 -2.3301284 2.4190341 18.078995 -2.9822857 0 462800 -2.9824211 -2.9824211 -0.12655092 -0.48491054 -0.0095380263 0.11479581 -2.9824211 0 462900 -2.9824224 -2.9824224 0.057128325 0.068813387 0.1657408 -0.063169215 -2.9824224 0 463000 -2.9824224 -2.9824224 -0.011745364 0.0058106236 -0.059478744 0.018432029 -2.9824224 0 463100 -2.9824224 -2.9824224 0.00095805584 0.0025419146 0.001119987 -0.00078773404 -2.9824224 0 463200 -2.9824224 -2.9824224 -0.0026440168 -0.0019973319 -0.0010406279 -0.0048940907 -2.9824224 0 463300 -2.9824224 -2.9824224 -0.00017454816 -0.00044739879 -0.0013732994 0.0012970537 -2.9824224 0 463400 -2.9824224 -2.9824224 7.4609775e-05 0.00011724875 5.7371644e-05 4.9208927e-05 -2.9824224 0 463435 -2.9824224 -2.9824224 1.2976677e-06 -4.8420089e-07 -5.4108159e-06 9.7880199e-06 -2.9824224 0 Loop time of 4.66266 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9822857084 -2.98242243016 -2.98242243016 Force two-norm initial, final = 0.02613 3.52279e-08 Force max component initial, final = 0.0248067 1.34296e-08 Final line search alpha, max atom move = 0.5 6.71478e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5161 | 4.5161 | 4.5161 | 0.0 | 96.86 Neigh | 0.0060778 | 0.0060778 | 0.0060778 | 0.0 | 0.13 Comm | 0.036531 | 0.036531 | 0.036531 | 0.0 | 0.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.103 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463435 -2.9807739 -2.9807739 6.0071172 -2.277752 2.2485726 18.050531 -2.9807739 0 463500 -2.9809018 -2.9809018 0.71380399 0.27622398 0.80596517 1.0592228 -2.9809018 0 463600 -2.9809075 -2.9809075 0.063170209 0.11745872 -0.034500654 0.10655256 -2.9809075 0 463700 -2.9809078 -2.9809078 0.029932197 0.0074186003 0.067892845 0.014485146 -2.9809078 0 463800 -2.9809078 -2.9809078 0.0035751592 0.0062258667 0.0016829042 0.0028167068 -2.9809078 0 463900 -2.9809078 -2.9809078 0.0030904345 0.0052441968 -0.0049520091 0.008979116 -2.9809078 0 463936 -2.9809078 -2.9809078 -5.4416803e-05 -0.00013109847 -7.1509994e-05 3.9358058e-05 -2.9809078 0 Loop time of 3.31498 on 1 procs for 501 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98077387327 -2.98090784527 -2.98090784527 Force two-norm initial, final = 0.0260438 2.41997e-07 Force max component initial, final = 0.0247772 1.80043e-07 Final line search alpha, max atom move = 0.5 9.00216e-08 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2092 | 3.2092 | 3.2092 | 0.0 | 96.81 Neigh | 0.0060697 | 0.0060697 | 0.0060697 | 0.0 | 0.18 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 0.79 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.02 Other | | 0.07305 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463936 -2.9794198 -2.9794198 5.4649602 -2.1103378 1.968299 16.536919 -2.9794198 0 464000 -2.9795248 -2.9795248 -0.61593309 -0.58038721 -0.3675588 -0.89985325 -2.9795248 0 464100 -2.9795315 -2.9795315 0.013727054 0.10750923 0.043675366 -0.11000343 -2.9795315 0 464200 -2.9795319 -2.9795319 0.010841441 0.068329963 -0.073182657 0.037377017 -2.9795319 0 464300 -2.9795319 -2.9795319 -0.041605577 -0.0520088 -0.033860695 -0.038947238 -2.9795319 0 464400 -2.9795319 -2.9795319 0.0040179732 0.0010945748 -0.00083041239 0.011789757 -2.9795319 0 464500 -2.9795319 -2.9795319 0.0004015379 0.0025131482 0.00089268763 -0.0022012222 -2.9795319 0 464600 -2.9795319 -2.9795319 -0.0014900437 -0.0014474562 -0.0017380678 -0.0012846071 -2.9795319 0 464643 -2.9795319 -2.9795319 -9.1900701e-06 -2.4663876e-05 3.9416188e-06 -6.8479525e-06 -2.9795319 0 Loop time of 4.85325 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97941979244 -2.97953191766 -2.97953191766 Force two-norm initial, final = 0.0238464 3.1809e-07 Force max component initial, final = 0.0227083 6.65078e-08 Final line search alpha, max atom move = 0.5 3.32539e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7004 | 4.7004 | 4.7004 | 0.0 | 96.85 Neigh | 0.0060019 | 0.0060019 | 0.0060019 | 0.0 | 0.12 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 0.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1081 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464643 -2.9782703 -2.9782703 4.787591 -1.6569135 1.6588681 14.360819 -2.9782703 0 464700 -2.9783476 -2.9783476 0.16807096 0.2758384 0.60432948 -0.37595502 -2.9783476 0 464800 -2.9783532 -2.9783532 0.097084505 0.38954729 -0.14707632 0.048782544 -2.9783532 0 464900 -2.9783541 -2.9783541 0.054993515 -0.016969735 0.06475218 0.1171981 -2.9783541 0 465000 -2.9783543 -2.9783543 0.021638196 0.057223336 0.043713503 -0.03602225 -2.9783543 0 465100 -2.9783543 -2.9783543 0.017946149 0.020939976 0.0013394217 0.031559048 -2.9783543 0 465200 -2.9783543 -2.9783543 0.0016795589 1.6946317e-05 0.0041433391 0.0008783913 -2.9783543 0 465254 -2.9783543 -2.9783543 7.8392399e-05 0.00016953656 3.8258425e-06 6.18148e-05 -2.9783543 0 Loop time of 4.12204 on 1 procs for 611 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 = -2.97827030373 -2.97835427642 -2.97835427642 Force two-norm initial, final = 0.0206596 2.54717e-07 Force max component initial, final = 0.0197273 2.32979e-07 Final line search alpha, max atom move = 1 2.32979e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9923 | 3.9923 | 3.9923 | 0.0 | 96.85 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.09 Comm | 0.032879 | 0.032879 | 0.032879 | 0.0 | 0.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.02 Other | | 0.0922 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465254 -2.9773465 -2.9773465 3.8008873 -1.4889679 1.2711285 11.620501 -2.9773465 0 465300 -2.9774008 -2.9774008 0.13953849 0.45178424 0.062503625 -0.095672411 -2.9774008 0 465400 -2.9774022 -2.9774022 -0.047634994 -0.15596026 -0.012695532 0.025750806 -2.9774022 0 465500 -2.9774022 -2.9774022 -0.010928264 -0.0050625768 -0.0062114399 -0.021510777 -2.9774022 0 465600 -2.9774022 -2.9774022 0.0015382938 0.00056742298 0.0067975872 -0.0027501289 -2.9774022 0 465700 -2.9774022 -2.9774022 0.00016935125 0.00014779035 -0.00013780946 0.00049807285 -2.9774022 0 465800 -2.9774022 -2.9774022 3.1319239e-06 1.451761e-06 -6.0585888e-06 1.40026e-05 -2.9774022 0 465900 -2.9774022 -2.9774022 4.7414898e-07 -6.0853018e-07 -1.9510391e-06 3.9820162e-06 -2.9774022 0 465958 -2.9774022 -2.9774022 -1.6056515e-08 3.9588205e-08 2.5485272e-08 -1.1324302e-07 -2.9774022 0 Loop time of 4.6913 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97734645766 -2.97740220403 -2.97740220403 Force two-norm initial, final = 0.0167281 3.82637e-10 Force max component initial, final = 0.0159681 1.55609e-10 Final line search alpha, max atom move = 0.5 7.78044e-11 Iterations, force evaluations = 704 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5458 | 4.5458 | 4.5458 | 0.0 | 96.90 Neigh | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.08 Comm | 0.036557 | 0.036557 | 0.036557 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465958 -2.9766551 -2.9766551 2.9114014 -1.0593853 0.9875048 8.8060848 -2.9766551 0 466000 -2.9766847 -2.9766847 0.099125281 0.39090219 0.46678282 -0.56030916 -2.9766847 0 466100 -2.9766867 -2.9766867 -0.015449922 0.22262581 0.12690812 -0.39588369 -2.9766867 0 466200 -2.9766869 -2.9766869 -0.010298776 0.030918134 0.0016610313 -0.063475495 -2.9766869 0 466300 -2.9766869 -2.9766869 -0.012313589 0.016637546 -0.0078760173 -0.045702297 -2.9766869 0 466400 -2.9766869 -2.9766869 0.00093709858 -0.0017074926 -0.0074127857 0.011931574 -2.9766869 0 466500 -2.9766869 -2.9766869 -0.0056305875 -0.0058427055 -0.0082811737 -0.0027678832 -2.9766869 0 466600 -2.9766869 -2.9766869 -0.0007071051 0.00097870701 -0.0001762317 -0.0029237906 -2.9766869 0 466700 -2.9766869 -2.9766869 5.7583443e-05 -0.00019326577 -0.00057362351 0.0009396396 -2.9766869 0 466714 -2.9766869 -2.9766869 1.6770677e-05 -0.00027174823 -0.00012213713 0.0004441974 -2.9766869 0 Loop time of 4.9559 on 1 procs for 756 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 = -2.97665507832 -2.97668691141 -2.97668691141 Force two-norm initial, final = 0.0126608 8.06625e-07 Force max component initial, final = 0.012104 6.10549e-07 Final line search alpha, max atom move = 1 6.10549e-07 Iterations, force evaluations = 756 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8009 | 4.8009 | 4.8009 | 0.0 | 96.87 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 0.09 Comm | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.79 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.02 Other | | 0.1103 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466714 -2.9761956 -2.9761956 1.9095184 -0.73665921 0.65385738 5.811357 -2.9761956 0 466800 -2.9762097 -2.9762097 -0.052071007 -0.050122137 -0.21563198 0.1095411 -2.9762097 0 466900 -2.9762098 -2.9762098 -0.0075736199 -0.0062438876 -0.014924951 -0.0015520216 -2.9762098 0 467000 -2.9762098 -2.9762098 -3.7724142e-05 -2.5272928e-05 -5.339914e-05 -3.4500359e-05 -2.9762098 0 467077 -2.9762098 -2.9762098 4.9248755e-09 1.8701927e-07 -3.3012672e-07 1.5788208e-07 -2.9762098 0 Loop time of 2.37328 on 1 procs for 363 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97619555851 -2.97620977389 -2.97620977389 Force two-norm initial, final = 0.00836324 1.08412e-08 Force max component initial, final = 0.00798943 2.35341e-09 Final line search alpha, max atom move = 0.5 1.1767e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2989 | 2.2989 | 2.2989 | 0.0 | 96.87 Neigh | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.10 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 0.79 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Other | | 0.05282 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 467077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467077 -2.9759691 -2.9759691 0.89996898 -0.44107858 0.29050711 2.8504784 -2.9759691 0 467100 -2.9759724 -2.9759724 -0.0078693627 -0.035128866 -0.024122582 0.03564336 -2.9759724 0 467200 -2.9759726 -2.9759726 -0.003678311 -0.0058919674 -0.0050550324 -8.7933336e-05 -2.9759726 0 467300 -2.9759726 -2.9759726 -0.001312045 -0.0010673494 -0.001359034 -0.0015097515 -2.9759726 0 467399 -2.9759726 -2.9759726 -5.9745495e-07 -1.6686836e-06 -1.1836607e-06 1.0599794e-06 -2.9759726 0 Loop time of 2.1418 on 1 procs for 322 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 = -2.97596911289 -2.9759726208 -2.9759726208 Force two-norm initial, final = 0.00411509 5.04187e-09 Force max component initial, final = 0.00391938 2.29461e-09 Final line search alpha, max atom move = 1 2.29461e-09 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0789 | 2.0789 | 2.0789 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 0.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Other | | 0.04652 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467399 -2.9759719 -2.9759719 0.0071224167 -0.0041582101 0.0034552214 0.022070239 -2.9759719 0 467400 -2.9759719 -2.9759719 -0.0044037598 -0.0063440457 -0.0041144935 -0.0027527402 -2.9759719 0 467500 -2.9759719 -2.9759719 0.00047393135 0.00043519423 0.0012129588 -0.00022635898 -2.9759719 0 467600 -2.9759719 -2.9759719 4.0282742e-05 4.5649215e-05 3.1243299e-05 4.395571e-05 -2.9759719 0 467700 -2.9759719 -2.9759719 1.716463e-05 2.5213063e-05 -1.98229e-05 4.6103727e-05 -2.9759719 0 467755 -2.9759719 -2.9759719 1.2294549e-07 2.3558449e-07 8.1995709e-08 5.1256262e-08 -2.9759719 0 Loop time of 2.36197 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97597191586 -2.97597191614 -2.97597191614 Force two-norm initial, final = 3.26939e-05 8.10677e-09 Force max component initial, final = 3.03485e-05 1.3832e-09 Final line search alpha, max atom move = 0.5 6.91602e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2903 | 2.2903 | 2.2903 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Other | | 0.05272 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467755 -2.9762055 -2.9762055 -0.91832562 0.36776956 -0.30828055 -2.8144659 -2.9762055 0 467800 -2.9762088 -2.9762088 -0.026988282 -0.16365736 0.067322768 0.015369745 -2.9762088 0 467900 -2.9762089 -2.9762089 0.0057991245 -0.0014446646 0.013297145 0.0055448932 -2.9762089 0 468000 -2.9762089 -2.9762089 0.0022938063 0.0006360134 0.0030718514 0.003173554 -2.9762089 0 468100 -2.9762089 -2.9762089 -0.0017916144 -0.0029464384 -0.00062259851 -0.0018058063 -2.9762089 0 468200 -2.9762089 -2.9762089 0.00014741513 0.00024681959 0.0003147709 -0.00011934509 -2.9762089 0 468300 -2.9762089 -2.9762089 8.4635105e-06 -1.0804537e-05 9.0324753e-06 2.7162593e-05 -2.9762089 0 468400 -2.9762089 -2.9762089 -2.2783922e-06 -2.4294877e-06 -3.2542455e-06 -1.1514434e-06 -2.9762089 0 468467 -2.9762089 -2.9762089 -4.0922923e-09 1.146561e-07 -4.0592255e-08 -8.6340723e-08 -2.9762089 0 Loop time of 4.71023 on 1 procs for 712 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97620550413 -2.9762089016 -2.9762089016 Force two-norm initial, final = 0.00404613 2.50535e-10 Force max component initial, final = 0.00387013 1.5765e-10 Final line search alpha, max atom move = 0.5 7.88248e-11 Iterations, force evaluations = 712 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5667 | 4.5667 | 4.5667 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.02 Other | | 0.1061 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468467 -2.9766715 -2.9766715 -1.818887 0.70943006 -0.63560249 -5.5304885 -2.9766715 0 468500 -2.9766845 -2.9766845 0.0025890992 0.025267767 0.028655107 -0.046155576 -2.9766845 0 468600 -2.976685 -2.976685 -0.021074736 -0.012969091 -0.013228049 -0.037027067 -2.976685 0 468700 -2.976685 -2.976685 -0.0046455925 -0.0089405592 -0.0080711321 0.0030749139 -2.976685 0 468800 -2.976685 -2.976685 -0.0032860127 0.0033393411 -0.0077123792 -0.0054849999 -2.976685 0 468900 -2.976685 -2.976685 0.0011396899 0.0024285863 0.0014135405 -0.00042305718 -2.976685 0 469000 -2.976685 -2.976685 -1.030593e-05 -0.00019903846 -7.740529e-05 0.00024552596 -2.976685 0 469068 -2.976685 -2.976685 4.4895289e-05 8.7219035e-06 -3.6527894e-05 0.00016249186 -2.976685 0 Loop time of 3.88938 on 1 procs for 601 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 = -2.97667148343 -2.97668499065 -2.97668499065 Force two-norm initial, final = 0.00795619 2.32548e-07 Force max component initial, final = 0.00760436 2.23425e-07 Final line search alpha, max atom move = 1 2.23425e-07 Iterations, force evaluations = 601 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7691 | 3.7691 | 3.7691 | 0.0 | 96.91 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.06 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 0.78 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.02 Other | | 0.08701 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 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 : 469068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469068 -2.9773698 -2.9773698 -2.5778819 1.0169007 -0.79581082 -7.9547355 -2.9773698 0 469100 -2.9773958 -2.9773958 -0.60414118 -0.92401635 -0.14080319 -0.74760399 -2.9773958 0 469200 -2.9773988 -2.9773988 0.0050689072 0.039586841 0.14238959 -0.16676971 -2.9773988 0 469300 -2.9773992 -2.9773992 0.022354714 0.0070508157 0.069599149 -0.0095858243 -2.9773992 0 469400 -2.9773992 -2.9773992 -0.022179593 -0.076533112 0.012506733 -0.0025123981 -2.9773992 0 469500 -2.9773992 -2.9773992 0.016915363 0.017359255 0.018950478 0.014436357 -2.9773992 0 469600 -2.9773992 -2.9773992 0.00094920022 0.00015371665 0.00037829818 0.0023155858 -2.9773992 0 469700 -2.9773992 -2.9773992 -1.2194874e-05 -0.00010857343 -6.68053e-05 0.0001387941 -2.9773992 0 469771 -2.9773992 -2.9773992 -2.9835731e-06 -3.0690692e-06 -2.666019e-06 -3.215631e-06 -2.9773992 0 Loop time of 4.64308 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9773697916 -2.97739921355 -2.97739921355 Force two-norm initial, final = 0.0114426 1.49725e-08 Force max component initial, final = 0.0109361 4.42088e-09 Final line search alpha, max atom move = 0.5 2.21044e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4987 | 4.4987 | 4.4987 | 0.0 | 96.89 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.05 Comm | 0.036742 | 0.036742 | 0.036742 | 0.0 | 0.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1046 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 469771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469771 -2.9782978 -2.9782978 -3.4547156 1.3249785 -1.0804496 -10.608676 -2.9782978 0 469800 -2.9783428 -2.9783428 -0.88494881 -0.67961496 -0.56317943 -1.412052 -2.9783428 0 469900 -2.978349 -2.978349 -0.41096526 -0.034240883 -0.68303042 -0.51562446 -2.978349 0 470000 -2.9783493 -2.9783493 -0.0096220042 -0.0058180303 -0.04182381 0.018775828 -2.9783493 0 470100 -2.9783494 -2.9783494 -0.00051167544 -0.0075949083 0.0073653173 -0.0013054353 -2.9783494 0 470200 -2.9783494 -2.9783494 0.001198894 -0.0022326535 0.0036889919 0.0021403434 -2.9783494 0 470300 -2.9783494 -2.9783494 0.0017065811 9.9652874e-05 0.0024687383 0.002551352 -2.9783494 0 470400 -2.9783494 -2.9783494 6.2480454e-05 0.00011412201 -2.234991e-05 9.5669258e-05 -2.9783494 0 470462 -2.9783494 -2.9783494 1.0730997e-05 2.9259017e-06 4.7575083e-05 -1.8307993e-05 -2.9783494 0 Loop time of 4.71199 on 1 procs for 691 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 = -2.97829775414 -2.97834936484 -2.97834936484 Force two-norm initial, final = 0.0152376 7.36408e-08 Force max component initial, final = 0.0145818 6.5377e-08 Final line search alpha, max atom move = 1 6.5377e-08 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5679 | 4.5679 | 4.5679 | 0.0 | 96.94 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.05 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 0.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.02 Other | | 0.1049 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52047 ave 52047 max 52047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52047 Ave neighs/atom = 448.681 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 : 470462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470462 -2.9794503 -2.9794503 -4.1923494 1.4400424 -1.3847085 -12.632382 -2.9794503 0 470500 -2.979519 -2.979519 1.079536 1.0331917 1.6989634 0.50645305 -2.979519 0 470600 -2.9795256 -2.9795256 -0.30459064 -0.067496458 -0.55811066 -0.2881648 -2.9795256 0 470700 -2.9795268 -2.9795268 0.10725027 -0.0021683442 0.12771608 0.19620306 -2.9795268 0 470800 -2.9795268 -2.9795268 -0.028789965 -0.04573462 -0.0049842031 -0.035651071 -2.9795268 0 470900 -2.9795269 -2.9795269 -0.0076705301 0.001799713 -0.014952761 -0.0098585426 -2.9795269 0 471000 -2.9795269 -2.9795269 -0.0010786126 -0.002187315 0.00036081497 -0.0014093378 -2.9795269 0 471100 -2.9795269 -2.9795269 -9.6283283e-06 -5.1738359e-06 -1.3265036e-05 -1.0446113e-05 -2.9795269 0 471183 -2.9795269 -2.9795269 3.9019556e-07 -7.7115183e-07 2.1219825e-06 -1.8024403e-07 -2.9795269 0 Loop time of 4.923 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97945028421 -2.9795268633 -2.9795268633 Force two-norm initial, final = 0.018156 5.99165e-09 Force max component initial, final = 0.0173588 2.91508e-09 Final line search alpha, max atom move = 0.5 1.45754e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7703 | 4.7703 | 4.7703 | 0.0 | 96.90 Neigh | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.05 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 0.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.1112 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 471183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471183 -2.9808007 -2.9808007 -4.7848818 1.7183856 -1.6745976 -14.398433 -2.9808007 0 471200 -2.9808859 -2.9808859 -1.683364 -4.9418697 2.3480476 -2.45627 -2.9808859 0 471300 -2.9808999 -2.9808999 0.58538545 0.59575943 0.21387887 0.94651805 -2.9808999 0 471400 -2.980902 -2.980902 0.057623796 0.18722574 0.042016829 -0.05637118 -2.980902 0 471500 -2.9809022 -2.9809022 -0.035899596 -0.096382694 -0.018635095 0.0073189997 -2.9809022 0 471600 -2.9809023 -2.9809023 -0.026985262 -0.033403949 -0.046505943 -0.0010458941 -2.9809023 0 471700 -2.9809023 -2.9809023 -0.00092607468 -0.0013420656 -0.00035077191 -0.0010853865 -2.9809023 0 471800 -2.9809023 -2.9809023 -0.0011497088 -0.0013931126 -0.0019264994 -0.00012951426 -2.9809023 0 471900 -2.9809023 -2.9809023 2.5842484e-05 -5.3455091e-05 9.2232192e-05 3.8750351e-05 -2.9809023 0 472000 -2.9809023 -2.9809023 5.9788307e-05 0.00012539219 0.00019887562 -0.00014490289 -2.9809023 0 472100 -2.9809023 -2.9809023 3.9892652e-05 -5.0300288e-07 3.561378e-05 8.456718e-05 -2.9809023 0 472182 -2.9809023 -2.9809023 5.3717651e-07 -1.0531472e-05 1.1324472e-05 8.1852974e-07 -2.9809023 0 Loop time of 6.56207 on 1 procs for 999 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 = -2.98080073045 -2.9809023006 -2.9809023006 Force two-norm initial, final = 0.0207253 2.20925e-08 Force max component initial, final = 0.0197791 1.55515e-08 Final line search alpha, max atom move = 1 1.55515e-08 Iterations, force evaluations = 999 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3601 | 6.3601 | 6.3601 | 0.0 | 96.92 Neigh | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.05 Comm | 0.051693 | 0.051693 | 0.051693 | 0.0 | 0.79 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.02 Other | | 0.1455 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472182 -2.9822962 -2.9822962 -5.1808692 1.8504934 -1.8922675 -15.500834 -2.9822962 0 472200 -2.982399 -2.982399 2.037354 0.66866795 3.3485049 2.0948892 -2.982399 0 472300 -2.9824151 -2.9824151 -0.040423619 -0.41771239 0.22662566 0.069815875 -2.9824151 0 472400 -2.9824163 -2.9824163 -0.07797343 -0.16250616 0.041617487 -0.11303162 -2.9824163 0 472500 -2.9824164 -2.9824164 0.0076633256 -0.090332099 0.065841414 0.047480662 -2.9824164 0 472600 -2.9824164 -2.9824164 -0.00017770338 -0.0134266 -0.011138878 0.024032368 -2.9824164 0 472700 -2.9824164 -2.9824164 0.002216064 0.00517808 0.0038063262 -0.0023362143 -2.9824164 0 472800 -2.9824164 -2.9824164 -0.00087460642 -0.0012321559 -0.0015054769 0.00011381353 -2.9824164 0 472900 -2.9824164 -2.9824164 -0.0028262377 -0.002081366 -0.0036290153 -0.0027683317 -2.9824164 0 473000 -2.9824164 -2.9824164 0.0004496536 -0.00039626931 0.0013808391 0.00036439102 -2.9824164 0 473100 -2.9824164 -2.9824164 1.2687062e-05 1.7929073e-05 1.0707237e-05 9.4248754e-06 -2.9824164 0 473200 -2.9824164 -2.9824164 5.9023788e-08 9.1099598e-08 3.3165244e-08 5.2806521e-08 -2.9824164 0 473291 -2.9824164 -2.9824164 4.1430533e-09 1.0867168e-08 4.4677042e-08 -4.311505e-08 -2.9824164 0 Loop time of 7.35059 on 1 procs for 1109 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 = -2.98229623086 -2.98241643558 -2.98241643558 Force two-norm initial, final = 0.0223328 8.80858e-11 Force max component initial, final = 0.0212857 6.13306e-11 Final line search alpha, max atom move = 1 6.13306e-11 Iterations, force evaluations = 1109 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1286 | 7.1286 | 7.1286 | 0.0 | 96.98 Neigh | 0.0038688 | 0.0038688 | 0.0038688 | 0.0 | 0.05 Comm | 0.056155 | 0.056155 | 0.056155 | 0.0 | 0.76 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.02 Other | | 0.1606 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473291 -2.9838382 -2.9838382 -5.3492074 1.8184192 -2.0703542 -15.795687 -2.9838382 0 473300 -2.9839233 -2.9839233 -2.9887679 -3.3320103 -0.2407841 -5.3935094 -2.9839233 0 473400 -2.9839606 -2.9839606 0.26639224 0.33471442 0.037965932 0.42649636 -2.9839606 0 473500 -2.9839619 -2.9839619 0.041390907 0.1130145 -0.007265878 0.018424096 -2.9839619 0 473600 -2.9839621 -2.9839621 0.053399348 0.03013236 0.025938209 0.10412747 -2.9839621 0 473700 -2.9839622 -2.9839622 -0.0058939205 -0.012095557 0.04553762 -0.051123824 -2.9839622 0 473800 -2.9839622 -2.9839622 5.059374e-05 -6.5043234e-06 -0.00030781177 0.00046609732 -2.9839622 0 473900 -2.9839622 -2.9839622 8.1156668e-06 1.09519e-05 1.5781844e-05 -2.3867443e-06 -2.9839622 0 473916 -2.9839622 -2.9839622 6.1701834e-06 1.0729816e-05 5.7001394e-06 2.0805951e-06 -2.9839622 0 Loop time of 4.11523 on 1 procs for 625 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 = -2.98383818378 -2.98396216762 -2.98396216762 Force two-norm initial, final = 0.0227558 1.69765e-08 Force max component initial, final = 0.0216822 1.47207e-08 Final line search alpha, max atom move = 1 1.47207e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9855 | 3.9855 | 3.9855 | 0.0 | 96.85 Neigh | 0.0043232 | 0.0043232 | 0.0043232 | 0.0 | 0.11 Comm | 0.032417 | 0.032417 | 0.032417 | 0.0 | 0.79 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.02 Other | | 0.09218 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473916 -2.9852595 -2.9852595 -4.7067623 1.8591551 -2.0370848 -13.942357 -2.9852595 0 474000 -2.9853543 -2.9853543 -0.532178 -1.1619838 -0.4062373 -0.028312931 -2.9853543 0 474100 -2.985358 -2.985358 -0.061353094 -0.014970303 0.023360567 -0.19244954 -2.985358 0 474200 -2.9853588 -2.9853588 0.1140312 0.13883361 0.065500561 0.13775942 -2.9853588 0 474300 -2.9853592 -2.9853592 -0.039624467 -0.056923085 0.024492985 -0.086443301 -2.9853592 0 474400 -2.9853592 -2.9853592 -0.0067884642 -0.02220098 0.010257837 -0.0084222496 -2.9853592 0 474500 -2.9853592 -2.9853592 -0.000704168 -0.001572781 9.503807e-05 -0.00063476106 -2.9853592 0 474579 -2.9853592 -2.9853592 6.5267965e-05 -0.00010333185 0.00012385589 0.00017527986 -2.9853592 0 Loop time of 4.3003 on 1 procs for 663 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 = -2.98525945862 -2.98535920838 -2.98535920838 Force two-norm initial, final = 0.0201924 5.37335e-07 Force max component initial, final = 0.0191308 2.40525e-07 Final line search alpha, max atom move = 1 2.40525e-07 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1657 | 4.1657 | 4.1657 | 0.0 | 96.87 Neigh | 0.003545 | 0.003545 | 0.003545 | 0.0 | 0.08 Comm | 0.034403 | 0.034403 | 0.034403 | 0.0 | 0.80 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.00 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.02 Other | | 0.09587 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474579 -2.9863103 -2.9863103 -3.4095538 1.6998634 -1.8810932 -10.047432 -2.9863103 0 474600 -2.9863544 -2.9863544 0.39515329 0.7955114 -1.1806233 1.5705718 -2.9863544 0 474700 -2.9863616 -2.9863616 0.039548848 -0.014968484 -0.17540215 0.30901718 -2.9863616 0 474800 -2.9863626 -2.9863626 0.05291611 -0.0039132959 0.049440588 0.11322104 -2.9863626 0 474900 -2.9863626 -2.9863626 0.025395085 0.018209948 0.030369885 0.027605421 -2.9863626 0 475000 -2.9863627 -2.9863627 -0.015398249 -0.011307199 -0.010372799 -0.024514748 -2.9863627 0 475100 -2.9863627 -2.9863627 -0.0019834156 -0.0022224555 -0.0019966697 -0.0017311216 -2.9863627 0 475109 -2.9863627 -2.9863627 9.5565649e-05 5.4732319e-05 0.00028701176 -5.5047128e-05 -2.9863627 0 Loop time of 3.49027 on 1 procs for 530 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 = -2.98631030125 -2.9863626548 -2.9863626548 Force two-norm initial, final = 0.0147213 5.22897e-07 Force max component initial, final = 0.0137819 3.9363e-07 Final line search alpha, max atom move = 1 3.9363e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3824 | 3.3824 | 3.3824 | 0.0 | 96.91 Neigh | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.05 Comm | 0.027083 | 0.027083 | 0.027083 | 0.0 | 0.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Other | | 0.07831 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 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 : 475109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475109 -2.9867176 -2.9867176 -1.2825132 1.3583835 -1.4204971 -3.7854261 -2.9867176 0 475200 -2.9867249 -2.9867249 0.03215052 -0.024503322 0.041159301 0.079795581 -2.9867249 0 475300 -2.9867249 -2.9867249 9.2724612e-05 0.0016918656 0.00047126911 -0.0018849609 -2.9867249 0 475400 -2.9867249 -2.9867249 0.00031511334 0.00073096871 0.0020848361 -0.0018704648 -2.9867249 0 475464 -2.9867249 -2.9867249 1.9237934e-07 1.6769628e-06 -1.4041474e-06 3.0432265e-07 -2.9867249 0 Loop time of 2.36052 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98671762781 -2.98672489256 -2.98672489256 Force two-norm initial, final = 0.00602569 4.58659e-08 Force max component initial, final = 0.00519118 1.19991e-08 Final line search alpha, max atom move = 0.5 5.99954e-09 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.288 | 2.288 | 2.288 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018359 | 0.018359 | 0.018359 | 0.0 | 0.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Other | | 0.05378 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475464 -2.9863027 -2.9863027 1.5290919 0.9217073 -0.63927162 4.3048402 -2.9863027 0 475500 -2.9863106 -2.9863106 -0.62733172 -0.6169855 -0.90604403 -0.35896562 -2.9863106 0 475600 -2.9863113 -2.9863113 -0.019465775 0.026144532 0.016773144 -0.101315 -2.9863113 0 475700 -2.9863114 -2.9863114 0.023089017 0.03480817 0.028762883 0.0056959974 -2.9863114 0 475800 -2.9863114 -2.9863114 0.0032660473 -0.00622018 -0.001821905 0.017840227 -2.9863114 0 475900 -2.9863114 -2.9863114 -0.00017524775 0.0010609701 -0.0028260996 0.0012393862 -2.9863114 0 476000 -2.9863114 -2.9863114 -0.0018276833 -0.0016557698 -0.0029770705 -0.00085020977 -2.9863114 0 476100 -2.9863114 -2.9863114 -9.9687107e-05 0.00027250476 -0.00031944961 -0.00025211648 -2.9863114 0 476170 -2.9863114 -2.9863114 -1.4014002e-07 -1.9368723e-06 5.2477769e-06 -3.7313247e-06 -2.9863114 0 Loop time of 4.7171 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98630269499 -2.98631140816 -2.98631140816 Force two-norm initial, final = 0.00631803 1.65315e-07 Force max component initial, final = 0.005903 4.74408e-08 Final line search alpha, max atom move = 0.5 2.37204e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5751 | 4.5751 | 4.5751 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03654 | 0.03654 | 0.03654 | 0.0 | 0.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.1045 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476170 -2.985127 -2.985127 4.342762 0.38896247 0.14176749 12.497556 -2.985127 0 476200 -2.9851899 -2.9851899 0.67710048 1.3674689 0.2827256 0.38110693 -2.9851899 0 476300 -2.9851939 -2.9851939 0.2531172 0.119344 0.57533286 0.06467474 -2.9851939 0 476400 -2.9851946 -2.9851946 0.076462446 0.083872585 0.078946148 0.066568604 -2.9851946 0 476500 -2.9851949 -2.9851949 0.087501577 0.17593631 0.054689285 0.03187913 -2.9851949 0 476600 -2.9851951 -2.9851951 0.0015490105 0.0048102987 0.0068004962 -0.0069637635 -2.9851951 0 476700 -2.9851951 -2.9851951 -0.0005219903 -0.00055672051 -0.00052936167 -0.00047988873 -2.9851951 0 476800 -2.9851951 -2.9851951 4.0811107e-06 3.0741025e-06 4.0717469e-06 5.0974828e-06 -2.9851951 0 476857 -2.9851951 -2.9851951 -9.8424653e-08 -1.3257242e-07 -1.6342771e-07 7.261678e-10 -2.9851951 0 Loop time of 4.58593 on 1 procs for 687 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 = -2.98512701903 -2.98519507317 -2.98519507317 Force two-norm initial, final = 0.0177818 4.31054e-10 Force max component initial, final = 0.0171389 2.24176e-10 Final line search alpha, max atom move = 1 2.24176e-10 Iterations, force evaluations = 687 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4415 | 4.4415 | 4.4415 | 0.0 | 96.85 Neigh | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.11 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 0.79 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.02 Other | | 0.102 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476857 -2.9834615 -2.9834615 6.2430695 -0.32210452 0.72630234 18.325011 -2.9834615 0 476900 -2.9835962 -2.9835962 -0.28354829 -0.33243721 -0.26220629 -0.25600135 -2.9835962 0 477000 -2.983603 -2.983603 -0.10743908 -0.082116936 -0.3572955 0.11709521 -2.983603 0 477100 -2.9836036 -2.9836036 -0.094675539 -0.065191858 -0.095838019 -0.12299674 -2.9836036 0 477200 -2.9836038 -2.9836038 -0.018842359 -0.010284846 -0.056346768 0.010104538 -2.9836038 0 477300 -2.9836038 -2.9836038 0.0062079097 0.019655568 0.0020782783 -0.0031101176 -2.9836038 0 477400 -2.9836038 -2.9836038 0.00041363165 0.0014446531 0.00029355959 -0.00049731774 -2.9836038 0 477500 -2.9836038 -2.9836038 9.9941734e-05 8.602572e-05 -9.4834562e-05 0.00030863404 -2.9836038 0 477571 -2.9836038 -2.9836038 -1.5531526e-07 1.5562802e-07 -6.895947e-07 6.8020901e-08 -2.9836038 0 Loop time of 4.67161 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98346151151 -2.98360382222 -2.98360382222 Force two-norm initial, final = 0.0261 1.16162e-08 Force max component initial, final = 0.0251371 2.23571e-09 Final line search alpha, max atom move = 0.5 1.11786e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5241 | 4.5241 | 4.5241 | 0.0 | 96.84 Neigh | 0.005336 | 0.005336 | 0.005336 | 0.0 | 0.11 Comm | 0.036989 | 0.036989 | 0.036989 | 0.0 | 0.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1043 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477571 -2.9816123 -2.9816123 7.1600443 -1.0414324 1.114905 21.40666 -2.9816123 0 477600 -2.9817903 -2.9817903 -0.47397894 -0.17895062 -0.7712343 -0.4717519 -2.9817903 0 477700 -2.9818003 -2.9818003 -0.12718269 -0.046657543 -0.26158541 -0.073305116 -2.9818003 0 477800 -2.9818004 -2.9818004 -0.025520555 -0.0074141398 -0.02953512 -0.039612404 -2.9818004 0 477900 -2.9818004 -2.9818004 0.00027247814 -0.0001805469 0.0021037426 -0.0011057613 -2.9818004 0 478000 -2.9818004 -2.9818004 -0.00019106607 -0.0010774393 -0.00011614269 0.00062038382 -2.9818004 0 478100 -2.9818004 -2.9818004 7.5189562e-05 0.00017655537 -0.00032099998 0.0003700133 -2.9818004 0 478138 -2.9818004 -2.9818004 0.00024242219 0.00012606506 0.00050117496 0.00010002656 -2.9818004 0 Loop time of 3.79066 on 1 procs for 567 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 = -2.98161225133 -2.98180038132 -2.98180038132 Force two-norm initial, final = 0.0305303 7.2713e-07 Force max component initial, final = 0.0293756 6.88006e-07 Final line search alpha, max atom move = 1 6.88006e-07 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6697 | 3.6697 | 3.6697 | 0.0 | 96.81 Neigh | 0.0059659 | 0.0059659 | 0.0059659 | 0.0 | 0.16 Comm | 0.030609 | 0.030609 | 0.030609 | 0.0 | 0.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.02 Other | | 0.08363 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478138 -2.9797938 -2.9797938 7.4020388 -1.2917263 1.3034401 22.194403 -2.9797938 0 478200 -2.9799837 -2.9799837 -0.696728 -0.045024153 -0.72349652 -1.3216633 -2.9799837 0 478300 -2.97999 -2.97999 -0.32930543 -0.63895841 -0.15101206 -0.19794584 -2.97999 0 478400 -2.9799903 -2.9799903 0.012679747 0.030617263 -0.03457356 0.041995537 -2.9799903 0 478500 -2.9799903 -2.9799903 0.012051043 0.10124324 -0.015948114 -0.049142001 -2.9799903 0 478600 -2.9799903 -2.9799903 0.0010875999 0.0015300151 0.00066024584 0.0010725387 -2.9799903 0 478700 -2.9799903 -2.9799903 -6.0964062e-06 1.2163238e-05 -7.9555605e-06 -2.2496896e-05 -2.9799903 0 478800 -2.9799903 -2.9799903 1.0531548e-07 2.2582187e-08 1.0890632e-07 1.8445794e-07 -2.9799903 0 478900 -2.9799903 -2.9799903 3.0406334e-08 3.2264646e-08 2.6161085e-08 3.2793272e-08 -2.9799903 0 479000 -2.9799903 -2.9799903 -2.1384844e-08 -2.7555184e-08 -3.5540284e-08 -1.0590619e-09 -2.9799903 0 Loop time of 5.67019 on 1 procs for 862 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 = -2.97979383187 -2.97999034913 -2.97999034913 Force two-norm initial, final = 0.031655 6.27662e-11 Force max component initial, final = 0.0304701 4.88125e-11 Final line search alpha, max atom move = 1 4.88125e-11 Iterations, force evaluations = 862 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4925 | 5.4925 | 5.4925 | 0.0 | 96.87 Neigh | 0.0082271 | 0.0082271 | 0.0082271 | 0.0 | 0.15 Comm | 0.043192 | 0.043192 | 0.043192 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.1252 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 479000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479000 -2.9791989 -2.9791989 2.9259658 0.68301011 -0.81379773 8.9086852 -2.9791989 0 479100 -2.9792319 -2.9792319 -0.18452474 -0.071824111 -0.0082326324 -0.47351748 -2.9792319 0 479200 -2.9792325 -2.9792325 0.0078673024 -0.010727563 -0.015845539 0.05017501 -2.9792325 0 479300 -2.9792325 -2.9792325 -0.0089981324 0.024748248 0.023980809 -0.075723454 -2.9792325 0 479400 -2.9792325 -2.9792325 0.015086766 0.032202669 -0.00089824537 0.013955875 -2.9792325 0 479500 -2.9792325 -2.9792325 0.0066056365 0.0056827588 0.0060743463 0.0080598044 -2.9792325 0 479600 -2.9792325 -2.9792325 8.3104363e-05 4.5299374e-06 -3.6513684e-05 0.00028129684 -2.9792325 0 479700 -2.9792325 -2.9792325 -1.3455867e-05 -7.2217836e-05 1.7855348e-05 1.3994888e-05 -2.9792325 0 479704 -2.9792325 -2.9792325 1.2647954e-06 8.2036633e-06 -9.518441e-06 5.1091638e-06 -2.9792325 0 Loop time of 4.63469 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97919886477 -2.97923253187 -2.97923253187 Force two-norm initial, final = 0.0127474 3.37995e-08 Force max component initial, final = 0.0122363 1.30769e-08 Final line search alpha, max atom move = 0.5 6.53843e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4938 | 4.4938 | 4.4938 | 0.0 | 96.96 Neigh | 0.0039032 | 0.0039032 | 0.0039032 | 0.0 | 0.08 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 0.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.01 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479704 -2.9773476 -2.9773476 7.1675257 -1.2703133 0.97286718 21.800023 -2.9773476 0 479800 -2.9775289 -2.9775289 -0.40449131 -0.93495128 0.14439766 -0.42292031 -2.9775289 0 479900 -2.9775299 -2.9775299 -0.12906059 -0.0087637818 -0.25079412 -0.12762388 -2.9775299 0 480000 -2.9775302 -2.9775302 -0.014455685 -0.018566958 -0.011136372 -0.013663724 -2.9775302 0 480100 -2.9775303 -2.9775303 0.049652325 0.085460795 0.012801214 0.050694966 -2.9775303 0 480200 -2.9775303 -2.9775303 -0.011043188 -0.014404573 -0.0040802626 -0.01464473 -2.9775303 0 480300 -2.9775303 -2.9775303 0.00019711485 -0.0022219126 0.0025640091 0.00024924807 -2.9775303 0 480400 -2.9775303 -2.9775303 3.6843661e-05 -1.7399401e-05 9.1335839e-05 3.6594545e-05 -2.9775303 0 480413 -2.9775303 -2.9775303 -8.4675612e-08 -1.9257177e-07 -1.3309755e-06 1.2695204e-06 -2.9775303 0 Loop time of 4.75916 on 1 procs for 709 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97734762457 -2.97753029062 -2.97753029062 Force two-norm initial, final = 0.0310339 2.70244e-08 Force max component initial, final = 0.029949 7.96774e-09 Final line search alpha, max atom move = 0.5 3.98387e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6107 | 4.6107 | 4.6107 | 0.0 | 96.88 Neigh | 0.0053122 | 0.0053122 | 0.0053122 | 0.0 | 0.11 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 0.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.1051 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480413 -2.9758976 -2.9758976 6.1946736 -1.4727589 0.95318929 19.10359 -2.9758976 0 480500 -2.9760395 -2.9760395 -0.13313807 -0.22652279 -0.16716806 -0.005723361 -2.9760395 0 480600 -2.9760404 -2.9760404 -0.0024366956 0.0071282126 0.027363726 -0.041802025 -2.9760404 0 480700 -2.9760404 -2.9760404 0.01668206 0.011691259 0.016912194 0.021442727 -2.9760404 0 480769 -2.9760404 -2.9760404 -2.1894461e-06 -1.280652e-05 1.1170659e-05 -4.9324778e-06 -2.9760404 0 Loop time of 2.38173 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97589755503 -2.9760404393 -2.9760404393 Force two-norm initial, final = 0.0272446 2.23562e-07 Force max component initial, final = 0.0262572 5.80193e-08 Final line search alpha, max atom move = 0.5 2.90097e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3027 | 2.3027 | 2.3027 | 0.0 | 96.68 Neigh | 0.0064151 | 0.0064151 | 0.0064151 | 0.0 | 0.27 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.02 Other | | 0.05327 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480769 -2.9746809 -2.9746809 5.1694244 -1.411333 0.69699166 16.222615 -2.9746809 0 480800 -2.9747725 -2.9747725 -2.4789779 -3.8615265 -1.8856282 -1.689779 -2.9747725 0 480900 -2.9747838 -2.9747838 -0.12629289 -0.14000339 -0.11825281 -0.12062247 -2.9747838 0 481000 -2.9747844 -2.9747844 -0.043130278 -0.047443577 -0.038027108 -0.043920149 -2.9747844 0 481100 -2.9747845 -2.9747845 -0.022650555 -0.030137512 -0.01809591 -0.019718243 -2.9747845 0 481200 -2.9747845 -2.9747845 0.019754432 0.02248465 0.025975328 0.010803318 -2.9747845 0 481300 -2.9747845 -2.9747845 0.0063295112 0.0066805982 0.0099777702 0.0023301653 -2.9747845 0 481400 -2.9747845 -2.9747845 0.0021185899 0.0027028065 0.0043199218 -0.00066695846 -2.9747845 0 481473 -2.9747845 -2.9747845 -3.2279494e-05 -6.7203389e-05 -6.6556902e-05 3.6921808e-05 -2.9747845 0 Loop time of 4.61783 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97468086869 -2.97478451295 -2.97478451295 Force two-norm initial, final = 0.0231419 2.10351e-07 Force max component initial, final = 0.022307 9.24476e-08 Final line search alpha, max atom move = 0.5 4.62238e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4721 | 4.4721 | 4.4721 | 0.0 | 96.84 Neigh | 0.0056419 | 0.0056419 | 0.0056419 | 0.0 | 0.12 Comm | 0.036592 | 0.036592 | 0.036592 | 0.0 | 0.79 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1026 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481473 -2.9736969 -2.9736969 4.1721724 -1.2391152 0.60298065 13.152652 -2.9736969 0 481500 -2.9737615 -2.9737615 0.0096844438 0.019383775 -0.033356227 0.043025783 -2.9737615 0 481600 -2.9737661 -2.9737661 0.0049451271 -0.011744981 0.0073670377 0.019213325 -2.9737661 0 481700 -2.9737661 -2.9737661 0.0013902154 0.0031058229 -8.4595714e-05 0.0011494192 -2.9737661 0 481800 -2.9737661 -2.9737661 5.9066549e-05 0.00011124476 0.00016566669 -9.9711802e-05 -2.9737661 0 481827 -2.9737661 -2.9737661 3.9441065e-07 7.437418e-06 2.5479861e-07 -6.5089847e-06 -2.9737661 0 Loop time of 2.37311 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97369692738 -2.97376613566 -2.97376613566 Force two-norm initial, final = 0.0187771 1.77348e-08 Force max component initial, final = 0.0180924 1.02342e-08 Final line search alpha, max atom move = 0.5 5.11711e-09 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.297 | 2.297 | 2.297 | 0.0 | 96.79 Neigh | 0.0043747 | 0.0043747 | 0.0043747 | 0.0 | 0.18 Comm | 0.018531 | 0.018531 | 0.018531 | 0.0 | 0.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Other | | 0.05273 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481827 -2.9729414 -2.9729414 3.2218187 -0.98553711 0.46578506 10.185208 -2.9729414 0 481900 -2.9729827 -2.9729827 0.11288393 0.12903936 0.19523445 0.014377971 -2.9729827 0 482000 -2.9729831 -2.9729831 -0.011212594 -0.012410681 -0.0041581552 -0.017068945 -2.9729831 0 482100 -2.9729831 -2.9729831 -0.0020487238 -0.014257601 -8.584712e-05 0.0081972768 -2.9729831 0 482200 -2.9729831 -2.9729831 -0.0030637894 -0.0013892737 -0.0033832174 -0.0044188772 -2.9729831 0 482300 -2.9729831 -2.9729831 -0.00014609058 -0.00026655937 -0.00019080469 1.9092339e-05 -2.9729831 0 482400 -2.9729831 -2.9729831 0.00010417375 2.6953066e-05 -0.00013269596 0.00041826415 -2.9729831 0 482500 -2.9729831 -2.9729831 0.00012875942 0.00016284978 5.8625282e-05 0.0001648032 -2.9729831 0 482531 -2.9729831 -2.9729831 -1.2840981e-07 -1.344963e-06 -4.6448743e-07 1.424221e-06 -2.9729831 0 Loop time of 4.64383 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97294140583 -2.97298309327 -2.97298309327 Force two-norm initial, final = 0.0145369 3.67475e-09 Force max component initial, final = 0.0140148 1.95972e-09 Final line search alpha, max atom move = 0.5 9.7986e-10 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.499 | 4.499 | 4.499 | 0.0 | 96.88 Neigh | 0.0046899 | 0.0046899 | 0.0046899 | 0.0 | 0.10 Comm | 0.036039 | 0.036039 | 0.036039 | 0.0 | 0.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.1033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482531 -2.9724072 -2.9724072 2.2826472 -0.74428658 0.35223543 7.2399926 -2.9724072 0 482600 -2.9724276 -2.9724276 -0.059950924 0.024519869 -0.24260273 0.038230085 -2.9724276 0 482700 -2.9724283 -2.9724283 -0.026091748 -0.019910048 -0.055004187 -0.0033610091 -2.9724283 0 482800 -2.9724284 -2.9724284 0.0012051228 0.009290774 -0.005253272 -0.00042213379 -2.9724284 0 482900 -2.9724284 -2.9724284 0.0014124839 0.0028105917 0.00087490573 0.00055195422 -2.9724284 0 483000 -2.9724284 -2.9724284 9.9361579e-05 -0.00064914979 0.0012334276 -0.00028619308 -2.9724284 0 483100 -2.9724284 -2.9724284 -0.00030770402 -0.00014374128 -2.8059594e-05 -0.0007513112 -2.9724284 0 483193 -2.9724284 -2.9724284 -0.00012267867 -0.00010354798 -8.1808712e-05 -0.00018267933 -2.9724284 0 Loop time of 4.36356 on 1 procs for 662 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 = -2.9724072273 -2.97242835955 -2.97242835955 Force two-norm initial, final = 0.0103348 3.11169e-07 Force max component initial, final = 0.00996464 2.51428e-07 Final line search alpha, max atom move = 1 2.51428e-07 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2291 | 4.2291 | 4.2291 | 0.0 | 96.92 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.04 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.80 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.02 Other | | 0.09717 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 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 : 483193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483193 -2.972092 -2.972092 1.3349592 -0.43802825 0.17466054 4.2682453 -2.972092 0 483200 -2.9720972 -2.9720972 -0.10588694 -0.35593893 -0.18831058 0.2265887 -2.9720972 0 483300 -2.9720995 -2.9720995 -0.0049981873 0.20239424 -0.10293357 -0.11445523 -2.9720995 0 483400 -2.9720995 -2.9720995 -0.012335732 0.00084051163 -0.014389174 -0.023458533 -2.9720995 0 483500 -2.9720995 -2.9720995 -0.0093471868 -0.013542829 -0.0053724788 -0.0091262529 -2.9720995 0 483600 -2.9720995 -2.9720995 -0.00026787646 0.00015157103 8.5042618e-05 -0.001040243 -2.9720995 0 483700 -2.9720995 -2.9720995 4.4658479e-05 0.00011561447 0.00010558323 -8.7222267e-05 -2.9720995 0 483776 -2.9720995 -2.9720995 -1.4057569e-07 7.2424328e-07 7.1978149e-07 -1.8657518e-06 -2.9720995 0 Loop time of 3.76262 on 1 procs for 583 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 = -2.97209201965 -2.97209954103 -2.97209954103 Force two-norm initial, final = 0.00609159 3.49606e-09 Force max component initial, final = 0.00587557 2.56836e-09 Final line search alpha, max atom move = 1 2.56836e-09 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6483 | 3.6483 | 3.6483 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 0.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.02 Other | | 0.08405 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483776 -2.9719897 -2.9719897 0.44014062 -0.14838066 0.064227329 1.4045752 -2.9719897 0 483800 -2.9719904 -2.9719904 0.059660066 0.034175795 0.11043964 0.034364765 -2.9719904 0 483900 -2.9719905 -2.9719905 -0.024830435 -0.030014259 -0.014202687 -0.030274359 -2.9719905 0 484000 -2.9719905 -2.9719905 0.0055742241 0.0046851395 0.0013595832 0.010677949 -2.9719905 0 484100 -2.9719905 -2.9719905 -0.00026168873 0.00056412497 -0.00049255293 -0.00085663822 -2.9719905 0 484131 -2.9719905 -2.9719905 -5.4900197e-07 -3.8178166e-06 5.8878948e-07 1.5820212e-06 -2.9719905 0 Loop time of 2.41361 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97198968685 -2.97199051967 -2.97199051967 Force two-norm initial, final = 0.00200611 1.95718e-07 Force max component initial, final = 0.00193371 3.8327e-08 Final line search alpha, max atom move = 0.5 1.91635e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 2.342 | 2.342 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 0.74 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Other | | 0.05321 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484131 -2.9720997 -2.9720997 -0.41153751 0.19965162 -0.038644591 -1.3956196 -2.9720997 0 484200 -2.9721005 -2.9721005 0.0084230793 0.04471086 -0.02141303 0.001971408 -2.9721005 0 484300 -2.9721005 -2.9721005 0.004488704 0.0045367569 0.005854063 0.0030752921 -2.9721005 0 484400 -2.9721005 -2.9721005 0.00046452019 -0.0012169475 0.0011450249 0.0014654832 -2.9721005 0 484500 -2.9721005 -2.9721005 -6.1590692e-08 -7.5698932e-07 -1.2790227e-05 1.3362444e-05 -2.9721005 0 484501 -2.9721005 -2.9721005 -6.1590692e-08 -7.5698932e-07 -1.2790227e-05 1.3362444e-05 -2.9721005 0 Loop time of 2.47107 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97209970243 -2.97210050137 -2.97210050137 Force two-norm initial, final = 0.00199731 3.07439e-08 Force max component initial, final = 0.00192145 1.83971e-08 Final line search alpha, max atom move = 0.5 9.19855e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3961 | 2.3961 | 2.3961 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.02 Other | | 0.05547 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484501 -2.9724239 -2.9724239 -1.2618579 0.43804498 -0.16413917 -4.0594796 -2.9724239 0 484600 -2.972431 -2.972431 0.10896529 0.14086706 0.023311885 0.16271694 -2.972431 0 484700 -2.9724311 -2.9724311 0.010017403 0.010588219 0.0037073518 0.01575664 -2.9724311 0 484800 -2.9724311 -2.9724311 0.0066921666 0.00051814208 0.0065372989 0.013021059 -2.9724311 0 484900 -2.9724311 -2.9724311 -0.00026271606 -0.001075638 0.00018512088 0.00010236897 -2.9724311 0 485000 -2.9724311 -2.9724311 -0.00013125078 -0.00016413887 -8.5304676e-05 -0.00014430879 -2.9724311 0 485100 -2.9724311 -2.9724311 -9.9453929e-05 -4.6622119e-05 -0.00014547871 -0.00010626095 -2.9724311 0 485117 -2.9724311 -2.9724311 5.4791166e-05 3.1260431e-05 8.9449901e-05 4.3663168e-05 -2.9724311 0 Loop time of 4.17279 on 1 procs for 616 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 = -2.97242393403 -2.97243112122 -2.97243112122 Force two-norm initial, final = 0.00579704 1.44048e-07 Force max component initial, final = 0.00558879 1.23136e-07 Final line search alpha, max atom move = 1 1.23136e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0466 | 4.0466 | 4.0466 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032237 | 0.032237 | 0.032237 | 0.0 | 0.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.09309 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485117 -2.9729646 -2.9729646 -2.1126586 0.65473674 -0.30204431 -6.6906682 -2.9729646 0 485200 -2.9729843 -2.9729843 0.033561036 0.097230155 -0.044218374 0.047671325 -2.9729843 0 485300 -2.9729845 -2.9729845 0.04091151 0.035643552 0.05270231 0.034388668 -2.9729845 0 485400 -2.9729845 -2.9729845 0.0024761614 -0.0074734695 0.011453528 0.0034484261 -2.9729845 0 485500 -2.9729845 -2.9729845 -0.0019059896 -0.0015550819 -0.00086596805 -0.0032969188 -2.9729845 0 485600 -2.9729845 -2.9729845 -0.00046876993 -0.00015586367 -0.00019322054 -0.0010572256 -2.9729845 0 485700 -2.9729845 -2.9729845 -9.4131708e-05 3.409571e-05 -3.579642e-05 -0.00028069441 -2.9729845 0 485800 -2.9729845 -2.9729845 -2.109595e-06 7.8823636e-08 3.8237987e-06 -1.0231407e-05 -2.9729845 0 485823 -2.9729845 -2.9729845 1.8421685e-10 8.3498558e-08 -4.7193086e-08 -3.5752821e-08 -2.9729845 0 Loop time of 4.69154 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97296461398 -2.97298454459 -2.97298454459 Force two-norm initial, final = 0.00954791 3.14808e-09 Force max component initial, final = 0.00921026 7.82124e-10 Final line search alpha, max atom move = 0.5 3.91062e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5479 | 4.5479 | 4.5479 | 0.0 | 96.94 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.036466 | 0.036466 | 0.036466 | 0.0 | 0.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 485823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485823 -2.9737268 -2.9737268 -2.9315158 0.87020282 -0.41687478 -9.2478755 -2.9737268 0 485900 -2.9737652 -2.9737652 -0.24068173 -0.40563565 -0.34685493 0.030445378 -2.9737652 0 486000 -2.9737656 -2.9737656 -0.022269643 -0.038043643 -0.021366981 -0.0073983045 -2.9737656 0 486100 -2.9737657 -2.9737657 -0.012255435 -0.023817141 -0.038403841 0.025454676 -2.9737657 0 486200 -2.9737657 -2.9737657 -0.00070072429 0.0049879935 0.0028932878 -0.0099834542 -2.9737657 0 486300 -2.9737657 -2.9737657 -0.00021540615 -0.00021351247 -0.00029497577 -0.00013773022 -2.9737657 0 486306 -2.9737657 -2.9737657 0.00021002292 -4.3412049e-05 -3.1811371e-05 0.00070529217 -2.9737657 0 Loop time of 3.22126 on 1 procs for 483 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 = -2.97372679262 -2.97376567375 -2.97376567375 Force two-norm initial, final = 0.013194 9.85183e-07 Force max component initial, final = 0.0127282 9.70723e-07 Final line search alpha, max atom move = 1 9.70723e-07 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1214 | 3.1214 | 3.1214 | 0.0 | 96.90 Neigh | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.06 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 0.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.02 Other | | 0.07187 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 486306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486306 -2.9747172 -2.9747172 -3.7535569 0.99196816 -0.53318475 -11.719454 -2.9747172 0 486400 -2.9747809 -2.9747809 0.022528778 0.035461054 0.064948727 -0.032823447 -2.9747809 0 486500 -2.974781 -2.974781 0.0014257531 0.0091411029 -0.0076126722 0.0027488286 -2.974781 0 486600 -2.974781 -2.974781 -3.1370945e-06 9.3646157e-06 -6.6526664e-05 4.7750765e-05 -2.974781 0 486666 -2.974781 -2.974781 2.1440364e-08 -1.951097e-05 2.7936917e-05 -8.3616254e-06 -2.974781 0 Loop time of 2.44111 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97471721257 -2.97478101782 -2.97478101782 Force two-norm initial, final = 0.0167095 4.93209e-08 Force max component initial, final = 0.016126 3.84305e-08 Final line search alpha, max atom move = 0.5 1.92153e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3657 | 2.3657 | 2.3657 | 0.0 | 96.91 Neigh | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.07 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 0.77 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.02 Other | | 0.05444 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 486666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486666 -2.9759396 -2.9759396 -4.5122974 1.1441292 -0.62855724 -14.052464 -2.9759396 0 486700 -2.9760242 -2.9760242 -0.83401254 -1.6891203 -1.3430896 0.53017235 -2.9760242 0 486800 -2.9760322 -2.9760322 -0.017543853 -0.038588128 -0.36209404 0.34805061 -2.9760322 0 486900 -2.9760333 -2.9760333 0.020595511 0.006006897 -0.017417904 0.07319754 -2.9760333 0 487000 -2.9760334 -2.9760334 0.01970318 0.0014872427 0.018434043 0.039188253 -2.9760334 0 487100 -2.9760334 -2.9760334 -0.003512897 -0.0021142377 -0.0041501461 -0.0042743071 -2.9760334 0 487200 -2.9760334 -2.9760334 2.3616425e-05 7.3297008e-05 -3.8346331e-05 3.58986e-05 -2.9760334 0 487300 -2.9760334 -2.9760334 -6.3274693e-07 1.9012539e-06 5.4517315e-08 -3.854012e-06 -2.9760334 0 487370 -2.9760334 -2.9760334 2.4163359e-07 9.9145996e-08 3.8365055e-07 2.4210421e-07 -2.9760334 0 Loop time of 4.75899 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97593958355 -2.97603337229 -2.97603337229 Force two-norm initial, final = 0.0200336 7.5788e-10 Force max component initial, final = 0.0193302 5.27564e-10 Final line search alpha, max atom move = 0.5 2.63782e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6135 | 4.6135 | 4.6135 | 0.0 | 96.94 Neigh | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.05 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.78 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1051 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 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 : 487370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487370 -2.9773921 -2.9773921 -5.2375055 1.1731126 -0.7681298 -16.117499 -2.9773921 0 487400 -2.9775057 -2.9775057 -0.35725174 -1.285302 1.1693423 -0.95579553 -2.9775057 0 487500 -2.9775188 -2.9775188 -0.055241831 -0.061601099 0.4319061 -0.53603049 -2.9775188 0 487600 -2.9775192 -2.9775192 -0.09475827 -0.17195878 -0.012637973 -0.099678061 -2.9775192 0 487700 -2.9775193 -2.9775193 -0.010348195 -0.014930529 -0.016539363 0.00042530681 -2.9775193 0 487800 -2.9775193 -2.9775193 0.011361608 -0.0018943916 0.022484717 0.013494498 -2.9775193 0 487900 -2.9775193 -2.9775193 0.00030347422 -5.552408e-05 0.00055263201 0.00041331474 -2.9775193 0 488000 -2.9775193 -2.9775193 2.5713966e-05 -4.3402345e-06 4.091023e-05 4.0571903e-05 -2.9775193 0 488074 -2.9775193 -2.9775193 -7.3488098e-08 -1.6081519e-07 1.8641907e-08 -7.8291016e-08 -2.9775193 0 Loop time of 4.67868 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97739208102 -2.9775193016 -2.9775193016 Force two-norm initial, final = 0.0229756 3.92569e-10 Force max component initial, final = 0.0221626 2.21021e-10 Final line search alpha, max atom move = 0.5 1.1051e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5353 | 4.5353 | 4.5353 | 0.0 | 96.94 Neigh | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.04 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 0.77 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.1042 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52068 ave 52068 max 52068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52068 Ave neighs/atom = 448.862 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 : 488074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488074 -2.9790586 -2.9790586 -5.8439414 1.096402 -0.77005097 -17.858175 -2.9790586 0 488100 -2.9791914 -2.9791914 -0.44870241 -1.8590583 0.61887524 -0.10592417 -2.9791914 0 488200 -2.9792169 -2.9792169 0.084440846 0.59615837 -0.092176541 -0.25065929 -2.9792169 0 488300 -2.979218 -2.979218 -0.024572108 -0.11169648 0.093484584 -0.055504432 -2.979218 0 488400 -2.9792181 -2.9792181 -0.0020145993 0.0090468631 -0.028811087 0.013720426 -2.9792181 0 488500 -2.9792182 -2.9792182 0.018809894 -0.00031438966 0.025541549 0.031202521 -2.9792182 0 488600 -2.9792182 -2.9792182 0.00056774032 0.0006926482 0.00028963712 0.00072093565 -2.9792182 0 488700 -2.9792182 -2.9792182 1.2078432e-05 1.3910542e-05 4.939584e-06 1.738517e-05 -2.9792182 0 488781 -2.9792182 -2.9792182 -2.073785e-08 1.4221068e-08 -3.7765145e-08 -3.8669472e-08 -2.9792182 0 Loop time of 4.76025 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97905861333 -2.9792181555 -2.9792181555 Force two-norm initial, final = 0.0254402 1.14972e-09 Force max component initial, final = 0.0245455 2.68879e-10 Final line search alpha, max atom move = 0.5 1.34439e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.612 | 4.612 | 4.612 | 0.0 | 96.89 Neigh | 0.005044 | 0.005044 | 0.005044 | 0.0 | 0.11 Comm | 0.035941 | 0.035941 | 0.035941 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1064 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488781 -2.980892 -2.980892 -6.2956538 0.89410713 -0.67463341 -19.106435 -2.980892 0 488800 -2.9810448 -2.9810448 0.26885107 0.48470384 -0.92306549 1.2449149 -2.9810448 0 488900 -2.9810724 -2.9810724 -0.0023891461 0.40742267 0.12548769 -0.54007779 -2.9810724 0 489000 -2.9810756 -2.9810756 0.059707247 0.16005074 -0.051514063 0.070585064 -2.9810756 0 489100 -2.9810758 -2.9810758 0.011354695 -0.051386053 -0.031894433 0.11734457 -2.9810758 0 489200 -2.9810759 -2.9810759 0.01501816 0.042645143 0.027220052 -0.024810714 -2.9810759 0 489300 -2.9810759 -2.9810759 0.00070149866 -0.00011511596 0.0016396791 0.0005799328 -2.9810759 0 489400 -2.9810759 -2.9810759 0.0017795258 0.00046333268 0.0015279473 0.0033472976 -2.9810759 0 489485 -2.9810759 -2.9810759 3.9836446e-05 -2.5969805e-05 -2.7521897e-05 0.00017300104 -2.9810759 0 Loop time of 4.66391 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9808920041 -2.9810758688 -2.9810758688 Force two-norm initial, final = 0.0271867 3.85193e-07 Force max component initial, final = 0.0262487 2.37683e-07 Final line search alpha, max atom move = 0.5 1.18841e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5196 | 4.5196 | 4.5196 | 0.0 | 96.91 Neigh | 0.0035322 | 0.0035322 | 0.0035322 | 0.0 | 0.08 Comm | 0.036409 | 0.036409 | 0.036409 | 0.0 | 0.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.1035 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489485 -2.9827956 -2.9827956 -6.3530897 0.57541906 -0.59355884 -19.041129 -2.9827956 0 489500 -2.982949 -2.982949 0.58767751 -1.2539289 1.373726 1.6432354 -2.982949 0 489600 -2.9829813 -2.9829813 0.34943641 0.95289482 -0.37347907 0.46889349 -2.9829813 0 489700 -2.9829826 -2.9829826 0.067941977 0.10514801 -0.00017411089 0.098852031 -2.9829826 0 489800 -2.9829827 -2.9829827 -0.047636937 -0.064185274 -0.075275107 -0.0034504294 -2.9829827 0 489900 -2.9829828 -2.9829828 0.0099007013 0.0043549155 0.010269293 0.015077896 -2.9829828 0 490000 -2.9829828 -2.9829828 0.00012836019 0.00068032089 0.00018652446 -0.00048176479 -2.9829828 0 490100 -2.9829828 -2.9829828 -1.2085245e-06 -6.8220837e-07 -1.124199e-06 -1.819166e-06 -2.9829828 0 490102 -2.9829828 -2.9829828 1.8490205e-05 1.4631456e-05 2.3171187e-05 1.7667972e-05 -2.9829828 0 Loop time of 4.09394 on 1 procs for 617 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 = -2.9827955977 -2.98298278261 -2.98298278261 Force two-norm initial, final = 0.0270947 4.48176e-08 Force max component initial, final = 0.026146 3.18036e-08 Final line search alpha, max atom move = 1 3.18036e-08 Iterations, force evaluations = 617 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9623 | 3.9623 | 3.9623 | 0.0 | 96.78 Neigh | 0.0068007 | 0.0068007 | 0.0068007 | 0.0 | 0.17 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 0.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.0913 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490102 -2.9845989 -2.9845989 -5.9572591 0.057246038 -0.39530811 -17.533715 -2.9845989 0 490200 -2.9847579 -2.9847579 0.081953042 0.13718411 0.13707937 -0.028404353 -2.9847579 0 490300 -2.9847581 -2.9847581 0.045901067 0.033285439 0.034388443 0.07002932 -2.9847581 0 490400 -2.9847582 -2.9847582 0.0043954093 -0.030788034 -9.1113898e-05 0.044065376 -2.9847582 0 490500 -2.9847582 -2.9847582 0.0016305357 0.00033833989 -0.0012273943 0.0057806616 -2.9847582 0 490600 -2.9847582 -2.9847582 6.2535784e-05 2.0491514e-05 2.4638851e-05 0.00014247699 -2.9847582 0 490700 -2.9847582 -2.9847582 8.8212091e-06 3.9637738e-06 6.6021713e-06 1.5897682e-05 -2.9847582 0 490800 -2.9847582 -2.9847582 7.8258399e-07 1.7107788e-07 3.4302653e-07 1.8336476e-06 -2.9847582 0 490818 -2.9847582 -2.9847582 4.1012668e-10 -1.2748295e-08 1.2576665e-08 1.4020099e-09 -2.9847582 0 Loop time of 4.72189 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9845988875 -2.98475816793 -2.98475816793 Force two-norm initial, final = 0.0249391 8.61342e-11 Force max component initial, final = 0.0240645 2.2511e-11 Final line search alpha, max atom move = 0.5 1.12555e-11 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5769 | 4.5769 | 4.5769 | 0.0 | 96.93 Neigh | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.04 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 0.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1054 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490818 -2.9860541 -2.9860541 -4.7252078 -0.61812318 0.13763514 -13.695135 -2.9860541 0 490900 -2.9861486 -2.9861486 0.4623876 0.62189643 0.55029376 0.21497261 -2.9861486 0 491000 -2.9861513 -2.9861513 -0.16099991 -0.1249176 -0.14155559 -0.21652655 -2.9861513 0 491100 -2.9861514 -2.9861514 0.036032806 0.0073927054 0.012356958 0.088348754 -2.9861514 0 491200 -2.9861514 -2.9861514 0.0044599312 -0.016897516 0.0065964613 0.023680848 -2.9861514 0 491300 -2.9861514 -2.9861514 -0.00052712208 0.0085279888 -0.0084314459 -0.0016779091 -2.9861514 0 491400 -2.9861514 -2.9861514 -8.0808984e-05 0.0019771813 -0.00048197524 -0.001737633 -2.9861514 0 491500 -2.9861514 -2.9861514 0.00011972418 -0.00056365451 0.000919217 3.6100414e-06 -2.9861514 0 491600 -2.9861514 -2.9861514 -0.00066259741 -0.0013204731 -0.0013875845 0.00072026544 -2.9861514 0 491700 -2.9861514 -2.9861514 -9.6137913e-07 -1.0831402e-05 1.2331021e-05 -4.3837567e-06 -2.9861514 0 491800 -2.9861514 -2.9861514 6.5595085e-08 2.1958871e-07 1.0717014e-08 -3.3520471e-08 -2.9861514 0 491875 -2.9861514 -2.9861514 6.2432877e-11 -5.5137107e-10 1.4841352e-09 -7.4546555e-10 -2.9861514 0 Loop time of 7.08984 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98605411804 -2.98615142987 -2.98615142987 Force two-norm initial, final = 0.0195074 6.08304e-11 Force max component initial, final = 0.0187881 1.22573e-11 Final line search alpha, max atom move = 0.5 6.12864e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8745 | 6.8745 | 6.8745 | 0.0 | 96.96 Neigh | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.03 Comm | 0.0551 | 0.0551 | 0.0551 | 0.0 | 0.78 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.02 Other | | 0.1568 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491875 -2.9868785 -2.9868785 -2.6344063 -1.2431152 0.84893797 -7.5090417 -2.9868785 0 491900 -2.9869051 -2.9869051 -0.13382731 0.047790542 -0.24015488 -0.2091176 -2.9869051 0 492000 -2.986907 -2.986907 0.015957852 0.035659118 -0.058522281 0.07073672 -2.986907 0 492100 -2.986907 -2.986907 0.011155138 0.012573379 0.017458025 0.0034340097 -2.986907 0 492200 -2.986907 -2.986907 -5.2350573e-05 8.5287494e-06 -1.8016937e-05 -0.00014756353 -2.986907 0 492230 -2.986907 -2.986907 -1.5903856e-08 -1.8915208e-06 1.2010528e-06 6.4275644e-07 -2.986907 0 Loop time of 2.43353 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687852917 -2.98690698073 -2.98690698073 Force two-norm initial, final = 0.0108874 3.33033e-08 Force max component initial, final = 0.0102981 7.15463e-09 Final line search alpha, max atom move = 0.5 3.57731e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3569 | 2.3569 | 2.3569 | 0.0 | 96.85 Neigh | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.09 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 0.80 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.05446 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492230 -2.9868844 -2.9868844 0.029951083 -1.8653461 1.6404816 0.31471781 -2.9868844 0 492300 -2.9868846 -2.9868846 0.0033175867 0.00093088633 -0.0060430708 0.015064945 -2.9868846 0 492400 -2.9868846 -2.9868846 -0.00011854885 -0.00088608095 -0.00066425804 0.0011946924 -2.9868846 0 492500 -2.9868846 -2.9868846 7.140044e-05 5.8172377e-05 1.8722919e-05 0.00013730602 -2.9868846 0 492590 -2.9868846 -2.9868846 4.9176247e-08 2.2147509e-07 -2.0255759e-08 -5.3690593e-08 -2.9868846 0 Loop time of 2.42423 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98688437045 -2.98688460871 -2.98688460871 Force two-norm initial, final = 0.00343536 1.44285e-08 Force max component initial, final = 0.00255775 3.8286e-09 Final line search alpha, max atom move = 0.5 1.9143e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3521 | 2.3521 | 2.3521 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.77 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.02 Other | | 0.05308 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492590 -2.9861229 -2.9861229 2.6376399 -2.4503187 2.3315795 8.031659 -2.9861229 0 492600 -2.9861462 -2.9861462 2.782299 5.3444675 3.5007611 -0.49833173 -2.9861462 0 492700 -2.9861519 -2.9861519 0.050096618 0.068268264 -0.23217464 0.31419623 -2.9861519 0 492800 -2.9861525 -2.9861525 0.029458522 0.0065216886 -0.015397742 0.09725162 -2.9861525 0 492900 -2.9861525 -2.9861525 -0.016968817 -0.029450259 -0.0090281308 -0.012428063 -2.9861525 0 493000 -2.9861525 -2.9861525 0.012412321 -0.0077527299 0.047795925 -0.0028062308 -2.9861525 0 493100 -2.9861525 -2.9861525 -0.0018104524 0.00060660979 -0.0062214126 0.00018344558 -2.9861525 0 493200 -2.9861525 -2.9861525 -4.0714184e-05 -3.6978267e-05 -2.8335004e-05 -5.6829281e-05 -2.9861525 0 493260 -2.9861525 -2.9861525 4.6366054e-06 3.4349062e-05 -5.8464482e-06 -1.4592798e-05 -2.9861525 0 Loop time of 4.39059 on 1 procs for 670 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 = -2.98612288243 -2.98615249126 -2.98615249126 Force two-norm initial, final = 0.0123326 5.58313e-08 Force max component initial, final = 0.011013 4.71141e-08 Final line search alpha, max atom move = 1 4.71141e-08 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2566 | 4.2566 | 4.2566 | 0.0 | 96.95 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.04 Comm | 0.03405 | 0.03405 | 0.03405 | 0.0 | 0.78 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.02 Other | | 0.09731 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493260 -2.9848545 -2.9848545 4.6797964 -2.4572283 2.7741946 13.722423 -2.9848545 0 493300 -2.9849337 -2.9849337 -0.74444046 -1.0616064 -0.44409646 -0.72761852 -2.9849337 0 493400 -2.9849369 -2.9849369 -0.0014762713 0.014619561 -0.0036982787 -0.015350096 -2.9849369 0 493500 -2.984937 -2.984937 0.0047767784 0.004667482 0.0043019449 0.0053609082 -2.984937 0 493600 -2.984937 -2.984937 0.00047524832 -8.7207147e-05 0.00066153573 0.00085141637 -2.984937 0 493615 -2.984937 -2.984937 -1.7896198e-06 -3.9169455e-06 1.3026523e-06 -2.7545661e-06 -2.984937 0 Loop time of 2.37113 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98485450347 -2.98493697641 -2.98493697641 Force two-norm initial, final = 0.0201765 3.15408e-07 Force max component initial, final = 0.0188192 7.577e-08 Final line search alpha, max atom move = 0.5 3.7885e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2962 | 2.2962 | 2.2962 | 0.0 | 96.84 Neigh | 0.0036061 | 0.0036061 | 0.0036061 | 0.0 | 0.15 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.77 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Other | | 0.05255 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493615 -2.9833742 -2.9833742 5.5923493 -2.6627837 2.8414432 16.598388 -2.9833742 0 493700 -2.9834907 -2.9834907 -0.29666132 -0.47120158 -0.61971364 0.20093125 -2.9834907 0 493800 -2.9834915 -2.9834915 0.028689408 0.0029783399 0.040757365 0.042332517 -2.9834915 0 493900 -2.9834915 -2.9834915 0.0070210446 -0.0048092899 0.012656895 0.013215529 -2.9834915 0 494000 -2.9834915 -2.9834915 -0.0036659116 -0.0031915164 -0.0031284372 -0.0046777813 -2.9834915 0 494100 -2.9834915 -2.9834915 0.0013653189 0.0025087322 0.0021616486 -0.0005744242 -2.9834915 0 494200 -2.9834915 -2.9834915 5.5591207e-05 3.2987745e-05 3.4899541e-05 9.8886334e-05 -2.9834915 0 494300 -2.9834915 -2.9834915 -4.6721135e-05 -0.00013387546 -8.1940224e-05 7.5652281e-05 -2.9834915 0 494400 -2.9834915 -2.9834915 -1.7242757e-06 3.4708469e-06 -1.056524e-05 1.9215662e-06 -2.9834915 0 494442 -2.9834915 -2.9834915 7.7779431e-06 7.2239655e-06 1.2804988e-05 3.3048759e-06 -2.9834915 0 Loop time of 5.48661 on 1 procs for 827 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 = -2.98337415838 -2.98349154829 -2.98349154829 Force two-norm initial, final = 0.0242167 2.09509e-08 Force max component initial, final = 0.0227698 1.75705e-08 Final line search alpha, max atom move = 1 1.75705e-08 Iterations, force evaluations = 827 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3132 | 5.3132 | 5.3132 | 0.0 | 96.84 Neigh | 0.0064609 | 0.0064609 | 0.0064609 | 0.0 | 0.12 Comm | 0.042679 | 0.042679 | 0.042679 | 0.0 | 0.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1232 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494442 -2.9818997 -2.9818997 5.87648 -2.4290495 2.6638806 17.394609 -2.9818997 0 494500 -2.9820179 -2.9820179 -0.048394694 0.82243498 -1.0409546 0.073335513 -2.9820179 0 494600 -2.9820237 -2.9820237 0.028025509 -0.080312738 0.034329734 0.13005953 -2.9820237 0 494700 -2.9820239 -2.9820239 0.013723769 0.012893082 0.035671301 -0.0073930758 -2.9820239 0 494800 -2.9820239 -2.9820239 0.0021013564 0.0021988528 0.0024788228 0.0016263935 -2.9820239 0 494900 -2.9820239 -2.9820239 0.00081969495 -0.0028307222 -0.0003566121 0.0056464191 -2.9820239 0 495000 -2.9820239 -2.9820239 0.00017711487 0.00017759436 0.00013475429 0.00021899597 -2.9820239 0 495100 -2.9820239 -2.9820239 1.3483174e-05 3.0592507e-05 3.9172595e-05 -2.931558e-05 -2.9820239 0 495158 -2.9820239 -2.9820239 7.5972339e-09 -6.0952389e-07 5.5730734e-07 7.5008254e-08 -2.9820239 0 Loop time of 4.67036 on 1 procs for 716 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98189974508 -2.98202389737 -2.98202389737 Force two-norm initial, final = 0.025216 4.26835e-09 Force max component initial, final = 0.0238703 8.3685e-10 Final line search alpha, max atom move = 0.5 4.18425e-10 Iterations, force evaluations = 716 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5221 | 4.5221 | 4.5221 | 0.0 | 96.82 Neigh | 0.0068378 | 0.0068378 | 0.0068378 | 0.0 | 0.15 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 0.78 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.1039 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495158 -2.9805559 -2.9805559 5.4150156 -2.2381144 2.3388845 16.144276 -2.9805559 0 495200 -2.9806582 -2.9806582 0.19367209 -0.11553746 0.24172813 0.45482558 -2.9806582 0 495300 -2.9806634 -2.9806634 -0.019874618 -0.028112416 0.011966811 -0.04347825 -2.9806634 0 495400 -2.9806635 -2.9806635 -0.021602011 -0.048204517 -0.009809878 -0.0067916372 -2.9806635 0 495500 -2.9806635 -2.9806635 -0.0086028941 0.013650224 -0.027697975 -0.011760931 -2.9806635 0 495600 -2.9806635 -2.9806635 -0.0030122504 -0.0020532719 -0.0053855342 -0.0015979452 -2.9806635 0 495700 -2.9806635 -2.9806635 -0.0003591297 -0.00025147863 -0.00082292949 -2.9809937e-06 -2.9806635 0 495800 -2.9806635 -2.9806635 -7.4768856e-05 -5.4681963e-05 -0.00019705378 2.7429176e-05 -2.9806635 0 495865 -2.9806635 -2.9806635 -8.4757451e-08 -1.3796136e-06 1.3332135e-06 -2.0787221e-07 -2.9806635 0 Loop time of 4.80072 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98055591005 -2.98066350858 -2.98066350858 Force two-norm initial, final = 0.0233823 2.35158e-08 Force max component initial, final = 0.0221627 4.71667e-09 Final line search alpha, max atom move = 0.5 2.35834e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6487 | 4.6487 | 4.6487 | 0.0 | 96.83 Neigh | 0.0058341 | 0.0058341 | 0.0058341 | 0.0 | 0.12 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 0.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.1075 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495865 -2.979403 -2.979403 4.7384188 -1.843847 1.9432784 14.115825 -2.979403 0 495900 -2.9794821 -2.9794821 0.047840511 -0.075426834 -0.0094164463 0.22836481 -2.9794821 0 496000 -2.9794846 -2.9794846 -0.01111072 -0.043263732 -0.025497883 0.035429456 -2.9794846 0 496100 -2.979485 -2.979485 0.0088578581 0.06239307 0.048754349 -0.084573845 -2.979485 0 496200 -2.9794851 -2.9794851 0.026245148 0.010666137 0.019289178 0.04878013 -2.9794851 0 496300 -2.9794851 -2.9794851 0.0013333156 -0.00046876002 0.0038674229 0.00060128375 -2.9794851 0 496400 -2.9794851 -2.9794851 -0.00030114831 -0.00026784998 -0.00025912773 -0.00037646723 -2.9794851 0 496500 -2.9794851 -2.9794851 3.5483313e-05 -6.3467477e-05 -7.3192272e-05 0.00024310969 -2.9794851 0 496572 -2.9794851 -2.9794851 4.0619423e-07 1.2643729e-06 4.4203194e-07 -4.8782219e-07 -2.9794851 0 Loop time of 4.6906 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97940304303 -2.97948507741 -2.97948507741 Force two-norm initial, final = 0.0203982 7.25048e-08 Force max component initial, final = 0.0193849 1.45103e-08 Final line search alpha, max atom move = 0.5 7.25514e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5445 | 4.5445 | 4.5445 | 0.0 | 96.89 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.09 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 0.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.02 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496572 -2.9784706 -2.9784706 3.8226996 -1.5718522 1.5317228 11.508228 -2.9784706 0 496600 -2.9785229 -2.9785229 -0.19918439 -0.71825758 -1.0608188 1.1815232 -2.9785229 0 496700 -2.9785253 -2.9785253 -0.077280577 -0.01734308 -0.063005436 -0.15149322 -2.9785253 0 496800 -2.9785255 -2.9785255 -0.01965901 -0.036712027 0.0069605117 -0.029225514 -2.9785255 0 496900 -2.9785255 -2.9785255 0.011921319 0.0042509228 0.021632107 0.0098809268 -2.9785255 0 497000 -2.9785255 -2.9785255 0.0003903002 -0.00038541175 -0.0017502662 0.0033065786 -2.9785255 0 497100 -2.9785255 -2.9785255 0.00093591611 0.0014121747 0.0012176185 0.00017795514 -2.9785255 0 497200 -2.9785255 -2.9785255 -0.00054106381 -0.00021177483 3.2526257e-05 -0.0014439429 -2.9785255 0 497283 -2.9785255 -2.9785255 -6.0097701e-07 -6.9225125e-07 1.529556e-06 -2.6402358e-06 -2.9785255 0 Loop time of 4.72323 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97847062411 -2.97852553443 -2.97852553443 Force two-norm initial, final = 0.0166302 1.8836e-07 Force max component initial, final = 0.0158089 4.45472e-08 Final line search alpha, max atom move = 0.5 2.22736e-08 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5738 | 4.5738 | 4.5738 | 0.0 | 96.84 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 0.08 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 0.78 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.02 Other | | 0.1077 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497283 -2.9777697 -2.9777697 2.9093901 -1.1539458 1.1517376 8.7303786 -2.9777697 0 497300 -2.9777975 -2.9777975 -1.3951878 -0.42723784 -1.2403481 -2.5179776 -2.9777975 0 497400 -2.9778015 -2.9778015 -0.080918332 -0.089595507 -0.0070756338 -0.14608385 -2.9778015 0 497500 -2.9778015 -2.9778015 0.0075832013 0.0061381708 -0.010596318 0.027207751 -2.9778015 0 497600 -2.9778015 -2.9778015 -7.8870865e-06 0.0017144405 0.0029776542 -0.0047157559 -2.9778015 0 497700 -2.9778015 -2.9778015 2.593766e-05 4.5253369e-05 1.8218432e-05 1.4341178e-05 -2.9778015 0 497800 -2.9778015 -2.9778015 -2.1435369e-07 -1.4341804e-07 -7.4318341e-06 6.9321911e-06 -2.9778015 0 497900 -2.9778015 -2.9778015 -1.7790656e-08 2.0681532e-08 4.1956291e-08 -1.1600979e-07 -2.9778015 0 497965 -2.9778015 -2.9778015 7.0843884e-10 9.1698978e-10 1.1232029e-09 8.5123851e-11 -2.9778015 0 Loop time of 4.46884 on 1 procs for 682 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 = -2.97776970525 -2.97780153124 -2.97780153124 Force two-norm initial, final = 0.0126015 2.18053e-12 Force max component initial, final = 0.0119962 1.54365e-12 Final line search alpha, max atom move = 1 1.54365e-12 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3303 | 4.3303 | 4.3303 | 0.0 | 96.90 Neigh | 0.0038428 | 0.0038428 | 0.0038428 | 0.0 | 0.09 Comm | 0.034982 | 0.034982 | 0.034982 | 0.0 | 0.78 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.02 Other | | 0.09885 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497965 -2.9773047 -2.9773047 1.9574879 -0.71411009 0.78180284 5.8047711 -2.9773047 0 498000 -2.9773182 -2.9773182 -0.028097503 0.001239903 0.01116642 -0.096698832 -2.9773182 0 498100 -2.9773188 -2.9773188 -0.0675794 -0.0649475 -0.092986327 -0.044804374 -2.9773188 0 498200 -2.9773189 -2.9773189 0.0124708 0.023447952 0.023630243 -0.0096657958 -2.9773189 0 498300 -2.9773189 -2.9773189 0.0004176527 -0.001721489 -5.2544702e-06 0.0029797016 -2.9773189 0 498400 -2.9773189 -2.9773189 0.0025360447 0.0024674129 0.003647392 0.0014933291 -2.9773189 0 498500 -2.9773189 -2.9773189 -6.9545649e-05 0.00034173675 -0.00013020873 -0.00042016497 -2.9773189 0 498517 -2.9773189 -2.9773189 0.00022958539 0.00038648494 -0.00013577146 0.00043804269 -2.9773189 0 Loop time of 3.73289 on 1 procs for 552 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 = -2.97730466249 -2.97731885477 -2.97731885477 Force two-norm initial, final = 0.00837124 8.50047e-07 Force max component initial, final = 0.00797784 6.02026e-07 Final line search alpha, max atom move = 1 6.02026e-07 Iterations, force evaluations = 552 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6186 | 3.6186 | 3.6186 | 0.0 | 96.94 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.05 Comm | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.78 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.02 Other | | 0.0828 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 498517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498517 -2.977076 -2.977076 0.86688098 -0.46178649 0.26054854 2.8018809 -2.977076 0 498600 -2.9770794 -2.9770794 -0.00068596676 0.0018593616 0.0010751331 -0.004992395 -2.9770794 0 498700 -2.9770794 -2.9770794 -0.00023938494 -0.00018234678 -0.00016093279 -0.00037487526 -2.9770794 0 498797 -2.9770794 -2.9770794 2.4469391e-05 3.5174014e-05 3.7640935e-05 5.9322302e-07 -2.9770794 0 Loop time of 1.81639 on 1 procs for 280 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97707598265 -2.97707942621 -2.97707942621 Force two-norm initial, final = 0.00405012 7.79532e-08 Force max component initial, final = 0.00385133 5.17426e-08 Final line search alpha, max atom move = 0.5 2.58713e-08 Iterations, force evaluations = 280 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7614 | 1.7614 | 1.7614 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 0.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Other | | 0.04063 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498797 -2.9770812 -2.9770812 -0.0020998773 -0.00013985375 0.00045608825 -0.0066158664 -2.9770812 0 498800 -2.9770812 -2.9770812 9.6393829e-06 0.0018013325 -0.0016899109 -8.250344e-05 -2.9770812 0 498900 -2.9770812 -2.9770812 5.112529e-07 -3.3076963e-06 -7.2521317e-06 1.2093587e-05 -2.9770812 0 499000 -2.9770812 -2.9770812 -4.9523132e-08 -2.538438e-10 -6.0922645e-08 -8.7392908e-08 -2.9770812 0 499100 -2.9770812 -2.9770812 -2.0822826e-11 -2.9310399e-11 -5.6983502e-12 -2.7459729e-11 -2.9770812 0 499105 -2.9770812 -2.9770812 1.4349996e-11 9.1542274e-12 1.6806265e-11 1.7089496e-11 -2.9770812 0 Loop time of 2.09271 on 1 procs for 308 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 = -2.97708123518 -2.97708123519 -2.97708123519 Force two-norm initial, final = 9.15745e-06 4.88105e-14 Force max component initial, final = 9.09444e-06 2.34919e-14 Final line search alpha, max atom move = 1 2.34919e-14 Iterations, force evaluations = 308 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0296 | 2.0296 | 2.0296 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 0.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Other | | 0.04652 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499105 -2.9773221 -2.9773221 -0.9944716 0.37268785 -0.42798897 -2.9281137 -2.9773221 0 499200 -2.9773256 -2.9773256 -0.001220869 0.0039182794 -0.010185029 0.0026041429 -2.9773256 0 499300 -2.9773256 -2.9773256 0.0040031382 0.0015533078 0.0046228618 0.005833245 -2.9773256 0 499400 -2.9773256 -2.9773256 2.3212137e-05 0.00014185163 3.2868507e-06 -7.550207e-05 -2.9773256 0 499461 -2.9773256 -2.9773256 -2.8979356e-09 -2.6377372e-07 1.2311966e-07 1.3196026e-07 -2.9773256 0 Loop time of 2.36168 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97732206299 -2.97732564109 -2.97732564109 Force two-norm initial, final = 0.00422057 7.5523e-09 Force max component initial, final = 0.00402511 2.02571e-09 Final line search alpha, max atom move = 0.5 1.01286e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Other | | 0.05266 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499461 -2.9778 -2.9778 -1.7416657 0.8048509 -0.62496324 -5.4048848 -2.9778 0 499500 -2.9778128 -2.9778128 -0.080952767 -0.16563276 0.15355263 -0.23077817 -2.9778128 0 499600 -2.9778133 -2.9778133 -0.10127845 -0.079412653 -0.20887662 -0.015546086 -2.9778133 0 499700 -2.9778134 -2.9778134 0.019586489 -0.0080318035 0.095490772 -0.028699501 -2.9778134 0 499800 -2.9778135 -2.9778135 0.0022570673 0.040579065 -0.016093078 -0.017714785 -2.9778135 0 499900 -2.9778135 -2.9778135 0.017064065 0.013194091 0.019584842 0.018413261 -2.9778135 0 500000 -2.9778135 -2.9778135 0.00095168374 0.0013701729 0.0017001584 -0.00021528008 -2.9778135 0 500100 -2.9778135 -2.9778135 0.00051887561 0.0017398764 -0.0023525657 0.0021693161 -2.9778135 0 500167 -2.9778135 -2.9778135 -8.704896e-07 -1.2044775e-05 1.4328482e-06 8.0004577e-06 -2.9778135 0 Loop time of 4.61079 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97780000615 -2.97781347988 -2.97781347988 Force two-norm initial, final = 0.0078098 4.2425e-07 Force max component initial, final = 0.00742923 7.34239e-08 Final line search alpha, max atom move = 0.5 3.67119e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4698 | 4.4698 | 4.4698 | 0.0 | 96.94 Neigh | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.04 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 0.79 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.1021 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 500167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500167 -2.9785117 -2.9785117 -2.7021322 1.0884291 -0.98708374 -8.207742 -2.9785117 0 500200 -2.9785397 -2.9785397 -0.086364063 0.14171254 -0.19258608 -0.20821864 -2.9785397 0 500300 -2.978542 -2.978542 -0.0053429994 -0.002979082 -0.020048056 0.0069981396 -2.978542 0 500400 -2.978542 -2.978542 0.0059018695 0.010085435 -0.0042189194 0.011839093 -2.978542 0 500500 -2.978542 -2.978542 0.0052462344 0.00571832 0.00331332 0.0067070632 -2.978542 0 500528 -2.978542 -2.978542 4.5968643e-05 -0.00024207187 0.00040007249 -2.0094696e-05 -2.978542 0 Loop time of 2.42655 on 1 procs for 361 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 = -2.97851172778 -2.97854197541 -2.97854197541 Force two-norm initial, final = 0.0118192 9.50692e-07 Force max component initial, final = 0.0112804 5.49738e-07 Final line search alpha, max atom move = 1 5.49738e-07 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.351 | 2.351 | 2.351 | 0.0 | 96.89 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.09 Comm | 0.018891 | 0.018891 | 0.018891 | 0.0 | 0.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.02 Other | | 0.05397 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 500528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500528 -2.9794541 -2.9794541 -3.4638646 1.3526067 -1.3227027 -10.421498 -2.9794541 0 500600 -2.9795042 -2.9795042 0.38652197 -0.37487285 0.0079763978 1.5264624 -2.9795042 0 500700 -2.9795054 -2.9795054 0.0012836675 0.0090479238 -0.004611247 -0.00058567434 -2.9795054 0 500800 -2.9795054 -2.9795054 -0.0059417379 -0.015500302 0.017667281 -0.019992194 -2.9795054 0 500884 -2.9795054 -2.9795054 3.705601e-06 7.4014461e-06 4.3073582e-06 -5.9200134e-07 -2.9795054 0 Loop time of 2.3941 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97945414901 -2.9795054112 -2.9795054112 Force two-norm initial, final = 0.0150328 1.47718e-07 Force max component initial, final = 0.0143199 2.85582e-08 Final line search alpha, max atom move = 0.5 1.42791e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.32 | 2.32 | 2.32 | 0.0 | 96.90 Neigh | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.07 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 0.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Other | | 0.05329 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 500884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500884 -2.9806128 -2.9806128 -4.1712085 1.6598728 -1.6791566 -12.494342 -2.9806128 0 500900 -2.9806748 -2.9806748 -1.3314985 -0.33853298 -2.1747122 -1.4812503 -2.9806748 0 501000 -2.9806868 -2.9806868 -0.015727975 -0.23187676 -0.18014038 0.36483322 -2.9806868 0 501100 -2.9806881 -2.9806881 0.12910903 0.18571626 0.12231011 0.079300722 -2.9806881 0 501200 -2.9806882 -2.9806882 -0.0026773035 -0.057891112 0.015224652 0.034634549 -2.9806882 0 501300 -2.9806882 -2.9806882 0.0081961643 -0.0048583111 0.015357871 0.014088933 -2.9806882 0 501400 -2.9806882 -2.9806882 0.010718429 0.0070041694 0.015738068 0.0094130495 -2.9806882 0 501500 -2.9806882 -2.9806882 0.0018140555 0.0030348189 0.00053585517 0.0018714926 -2.9806882 0 501590 -2.9806882 -2.9806882 -1.7877236e-06 1.3074101e-07 -5.4247154e-06 -6.919657e-08 -2.9806882 0 Loop time of 4.70162 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98061282911 -2.98068818704 -2.98068818704 Force two-norm initial, final = 0.018049 2.80301e-07 Force max component initial, final = 0.0171636 6.00995e-08 Final line search alpha, max atom move = 0.5 3.00498e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5549 | 4.5549 | 4.5549 | 0.0 | 96.88 Neigh | 0.004298 | 0.004298 | 0.004298 | 0.0 | 0.09 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.1046 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501590 -2.9819541 -2.9819541 -4.7229626 1.9109646 -1.998126 -14.081727 -2.9819541 0 501600 -2.9820259 -2.9820259 -1.6314062 -8.9631803 -0.71368816 4.78265 -2.9820259 0 501700 -2.9820518 -2.9820518 -0.13118275 0.014280824 -0.29832949 -0.10949957 -2.9820518 0 501800 -2.9820519 -2.9820519 -0.016012313 -0.032775337 0.0020349634 -0.017296565 -2.9820519 0 501900 -2.9820519 -2.9820519 -0.010372433 -0.0064330708 -0.01386669 -0.01081754 -2.9820519 0 501981 -2.9820519 -2.9820519 0.00023233529 6.4888256e-05 -5.8622085e-05 0.00069073969 -2.9820519 0 Loop time of 2.5377 on 1 procs for 391 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 = -2.9819540938 -2.98205193735 -2.98205193735 Force two-norm initial, final = 0.0203734 1.36971e-06 Force max component initial, final = 0.0193381 9.48612e-07 Final line search alpha, max atom move = 1 9.48612e-07 Iterations, force evaluations = 391 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4571 | 2.4571 | 2.4571 | 0.0 | 96.82 Neigh | 0.003947 | 0.003947 | 0.003947 | 0.0 | 0.16 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 0.79 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.02 Other | | 0.05612 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501981 -2.9834099 -2.9834099 -5.0120952 2.0977171 -2.2571398 -14.876863 -2.9834099 0 502000 -2.9835057 -2.9835057 -0.96254192 -0.99295155 -0.36710842 -1.5275658 -2.9835057 0 502100 -2.9835215 -2.9835215 0.048303847 0.05940957 0.065452197 0.020049775 -2.9835215 0 502200 -2.9835216 -2.9835216 -0.10029687 -0.097293457 -0.088472362 -0.1151248 -2.9835216 0 502300 -2.9835216 -2.9835216 0.0010144017 0.00031270883 0.00016881352 0.0025616827 -2.9835216 0 502334 -2.9835216 -2.9835216 -7.746365e-06 -1.2462205e-05 -2.1182462e-05 1.0405572e-05 -2.9835216 0 Loop time of 2.36156 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98340990084 -2.98352158633 -2.98352158633 Force two-norm initial, final = 0.0215726 1.11e-07 Force max component initial, final = 0.0204228 2.90703e-08 Final line search alpha, max atom move = 0.5 1.45352e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 96.86 Neigh | 0.00348 | 0.00348 | 0.00348 | 0.0 | 0.15 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.76 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.05207 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502334 -2.9848606 -2.9848606 -4.9348772 2.1650217 -2.4600741 -14.509579 -2.9848606 0 502400 -2.9849657 -2.9849657 -0.87856146 -0.65155673 -0.5117805 -1.4723472 -2.9849657 0 502500 -2.9849673 -2.9849673 0.024940267 -0.052150249 0.0086907991 0.11828025 -2.9849673 0 502600 -2.9849674 -2.9849674 -0.026996983 -0.036128141 -0.042042048 -0.0028207601 -2.9849674 0 502700 -2.9849674 -2.9849674 0.0010683783 0.0023931023 0.0001916757 0.00062035679 -2.9849674 0 502723 -2.9849674 -2.9849674 4.1036293e-06 1.8233443e-06 5.3862194e-05 -4.337465e-05 -2.9849674 0 Loop time of 2.60621 on 1 procs for 389 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98486061259 -2.9849673674 -2.9849673674 Force two-norm initial, final = 0.0211163 5.29389e-07 Force max component initial, final = 0.0199112 9.50159e-08 Final line search alpha, max atom move = 0.5 4.75079e-08 Iterations, force evaluations = 389 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 96.82 Neigh | 0.0040102 | 0.0040102 | 0.0040102 | 0.0 | 0.15 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 0.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.02 Other | | 0.05823 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502723 -2.9861062 -2.9861062 -4.099649 2.2421719 -2.4243231 -12.116796 -2.9861062 0 502800 -2.9861797 -2.9861797 -0.010431929 -0.11416177 -0.093206995 0.17607298 -2.9861797 0 502900 -2.9861814 -2.9861814 0.0065734124 0.092685295 0.008802811 -0.081767869 -2.9861814 0 503000 -2.9861816 -2.9861816 0.012143885 0.036628121 0.036199978 -0.036396443 -2.9861816 0 503100 -2.9861816 -2.9861816 -0.014688231 -0.023373252 -0.0088919027 -0.011799538 -2.9861816 0 503200 -2.9861817 -2.9861817 0.00060418678 0.0034856901 0.0010016717 -0.0026748015 -2.9861817 0 503300 -2.9861817 -2.9861817 0.00026639674 0.00053395288 3.3388339e-05 0.00023184901 -2.9861817 0 503400 -2.9861817 -2.9861817 -0.00011781813 -0.00027229571 1.7941356e-05 -9.9100041e-05 -2.9861817 0 503429 -2.9861817 -2.9861817 2.5209472e-09 -2.7397412e-07 9.4110508e-07 -6.5956812e-07 -2.9861817 0 Loop time of 4.80813 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98610619075 -2.98618165058 -2.98618165058 Force two-norm initial, final = 0.0178273 2.29269e-08 Force max component initial, final = 0.0166218 5.85062e-09 Final line search alpha, max atom move = 0.5 2.92531e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6591 | 4.6591 | 4.6591 | 0.0 | 96.90 Neigh | 0.0038407 | 0.0038407 | 0.0038407 | 0.0 | 0.08 Comm | 0.037737 | 0.037737 | 0.037737 | 0.0 | 0.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.1066 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503429 -2.9868804 -2.9868804 -2.5137084 2.1386123 -2.176809 -7.5029285 -2.9868804 0 503500 -2.9869083 -2.9869083 -0.52162974 -0.5340958 -0.74174062 -0.28905281 -2.9869083 0 503600 -2.9869086 -2.9869086 -0.041486526 -0.041904385 -0.042372753 -0.040182441 -2.9869086 0 503700 -2.9869086 -2.9869086 -0.0054196099 -0.0049544718 -0.0025023208 -0.0088020369 -2.9869086 0 503800 -2.9869086 -2.9869086 -0.0015389935 -0.0014147989 -0.0015681835 -0.0016339981 -2.9869086 0 503900 -2.9869086 -2.9869086 -0.00047738997 -0.001195678 0.001018568 -0.0012550598 -2.9869086 0 504000 -2.9869086 -2.9869086 0.00077494481 0.00085088491 0.00067736261 0.00079658691 -2.9869086 0 504096 -2.9869086 -2.9869086 -1.6904364e-08 1.4662684e-06 -1.671511e-05 1.5198129e-05 -2.9869086 0 Loop time of 4.32893 on 1 procs for 667 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98688042282 -2.98690860473 -2.98690860473 Force two-norm initial, final = 0.0114618 3.42974e-08 Force max component initial, final = 0.0102896 2.29219e-08 Final line search alpha, max atom move = 1 2.29219e-08 Iterations, force evaluations = 667 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1942 | 4.1942 | 4.1942 | 0.0 | 96.89 Neigh | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.05 Comm | 0.035604 | 0.035604 | 0.035604 | 0.0 | 0.82 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.02 Other | | 0.09633 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504096 -2.986925 -2.986925 -0.057139337 1.8406528 -1.7015286 -0.31054226 -2.986925 0 504100 -2.9869253 -2.9869253 0.00321364 -0.32898556 0.14115414 0.19747234 -2.9869253 0 504200 -2.9869253 -2.9869253 -0.008112891 0.00073740509 0.005807113 -0.030883191 -2.9869253 0 504300 -2.9869253 -2.9869253 0.00058777936 0.00079376455 0.00077976118 0.00018981236 -2.9869253 0 504400 -2.9869253 -2.9869253 0.00017520709 7.8814174e-05 2.8775188e-05 0.0004180319 -2.9869253 0 504500 -2.9869253 -2.9869253 -8.1710432e-06 -1.1679358e-05 -5.1688734e-07 -1.2316884e-05 -2.9869253 0 504600 -2.9869253 -2.9869253 -1.9458952e-06 2.6432052e-06 -6.2268167e-07 -7.8582093e-06 -2.9869253 0 504700 -2.9869253 -2.9869253 1.4004237e-07 4.8217585e-07 1.7838833e-07 -2.4043706e-07 -2.9869253 0 504800 -2.9869253 -2.9869253 -4.0128149e-09 -7.4257783e-08 5.5828461e-09 5.6636493e-08 -2.9869253 0 504801 -2.9869253 -2.9869253 -4.0128149e-09 -7.4257783e-08 5.5828461e-09 5.6636493e-08 -2.9869253 0 Loop time of 4.6449 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98692504224 -2.9869252844 -2.9869252844 Force two-norm initial, final = 0.00346524 1.36858e-10 Force max component initial, final = 0.00252389 1.01813e-10 Final line search alpha, max atom move = 0.5 5.09064e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5047 | 4.5047 | 4.5047 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036596 | 0.036596 | 0.036596 | 0.0 | 0.79 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.02 Other | | 0.1026 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504801 -2.9861339 -2.9861339 2.8394642 1.3548282 -0.91900869 8.082573 -2.9861339 0 504900 -2.9861638 -2.9861638 0.011848945 0.09771628 0.24128994 -0.30345938 -2.9861638 0 505000 -2.9861639 -2.9861639 -0.0098395391 -0.0082366568 -0.0047145836 -0.016567377 -2.9861639 0 505100 -2.9861639 -2.9861639 -0.01678614 -0.038054812 -0.026514535 0.014210926 -2.9861639 0 505200 -2.9861639 -2.9861639 0.0051987445 0.0065420945 0.005391948 0.0036621911 -2.9861639 0 505300 -2.9861639 -2.9861639 -0.00035073229 -0.00037383837 -0.0018984357 0.0012200772 -2.9861639 0 505400 -2.9861639 -2.9861639 -0.0010342532 -0.00032023085 -0.00063017113 -0.0021523575 -2.9861639 0 505500 -2.9861639 -2.9861639 0.00072735039 0.00148138 0.00019315872 0.00050751242 -2.9861639 0 505600 -2.9861639 -2.9861639 0.0001659604 0.00034496669 0.00026428358 -0.00011136907 -2.9861639 0 505700 -2.9861639 -2.9861639 5.1482487e-05 -2.0825653e-05 -0.00017111886 0.00034639197 -2.9861639 0 505800 -2.9861639 -2.9861639 -4.340279e-05 -3.6118705e-05 -3.092488e-05 -6.3164784e-05 -2.9861639 0 505856 -2.9861639 -2.9861639 9.3132256e-07 -8.081559e-07 -2.3524279e-06 5.9545515e-06 -2.9861639 0 Loop time of 6.97365 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9861338901 -2.98616391509 -2.98616391509 Force two-norm initial, final = 0.0117239 1.52137e-08 Force max component initial, final = 0.0110827 8.16445e-09 Final line search alpha, max atom move = 0.5 4.08222e-09 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.76 | 6.76 | 6.76 | 0.0 | 96.94 Neigh | 0.0038602 | 0.0038602 | 0.0038602 | 0.0 | 0.06 Comm | 0.054843 | 0.054843 | 0.054843 | 0.0 | 0.79 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.02 Other | | 0.1536 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505856 -2.984658 -2.984658 5.5287852 0.82455006 -0.12220584 15.884011 -2.984658 0 505900 -2.9847624 -2.9847624 -0.052094694 -0.67865337 -0.73023655 1.2526058 -2.9847624 0 506000 -2.9847657 -2.9847657 0.029020969 0.030600992 0.029388544 0.027073371 -2.9847657 0 506100 -2.9847658 -2.9847658 0.0014596257 0.0035041374 0.0042705 -0.0033957602 -2.9847658 0 506200 -2.9847658 -2.9847658 -0.00021078827 0.00011963966 0.00030448327 -0.0010564877 -2.9847658 0 506300 -2.9847658 -2.9847658 -1.0951938e-05 -4.7761686e-05 6.157473e-06 8.7483994e-06 -2.9847658 0 506400 -2.9847658 -2.9847658 2.3686312e-07 7.9878808e-07 -8.6403769e-07 7.7583897e-07 -2.9847658 0 506500 -2.9847658 -2.9847658 3.2510962e-08 1.9922592e-08 6.102172e-08 1.6588574e-08 -2.9847658 0 506569 -2.9847658 -2.9847658 7.7924232e-10 3.0328851e-09 3.5454044e-10 -1.0496986e-09 -2.9847658 0 Loop time of 4.71221 on 1 procs for 713 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98465796331 -2.98476577622 -2.98476577622 Force two-norm initial, final = 0.0226198 4.96841e-12 Force max component initial, final = 0.0217837 4.16109e-12 Final line search alpha, max atom move = 0.5 2.08054e-12 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5609 | 4.5609 | 4.5609 | 0.0 | 96.79 Neigh | 0.0066152 | 0.0066152 | 0.0066152 | 0.0 | 0.14 Comm | 0.03778 | 0.03778 | 0.03778 | 0.0 | 0.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.106 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506569 -2.9828051 -2.9828051 7.1421839 0.052372151 0.47119379 20.902986 -2.9828051 0 506600 -2.9829756 -2.9829756 0.097306215 0.071725185 0.18609596 0.034097499 -2.9829756 0 506700 -2.9829856 -2.9829856 0.064493416 0.10141533 0.055667162 0.03639776 -2.9829856 0 506800 -2.9829856 -2.9829856 0.021107006 -0.030561765 0.010480353 0.083402429 -2.9829856 0 506900 -2.9829856 -2.9829856 -0.0026123445 -0.0043629024 0.0014342209 -0.004908352 -2.9829856 0 507000 -2.9829856 -2.9829856 0.00084250047 0.0011643793 0.0013837644 -2.0642217e-05 -2.9829856 0 507100 -2.9829856 -2.9829856 0.00014321424 0.00019057287 0.000214344 2.4725849e-05 -2.9829856 0 507200 -2.9829856 -2.9829856 0.00010895294 4.9410002e-05 1.788274e-05 0.00025956607 -2.9829856 0 507202 -2.9829856 -2.9829856 9.1534859e-05 0.00012041263 0.00015000177 4.1901803e-06 -2.9829856 0 Loop time of 4.1887 on 1 procs for 633 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 = -2.9828050518 -2.98298560945 -2.98298560945 Force two-norm initial, final = 0.0297426 2.82419e-07 Force max component initial, final = 0.0286763 2.05864e-07 Final line search alpha, max atom move = 1 2.05864e-07 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0555 | 4.0555 | 4.0555 | 0.0 | 96.82 Neigh | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.15 Comm | 0.033065 | 0.033065 | 0.033065 | 0.0 | 0.79 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.02 Other | | 0.09323 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507202 -2.9808608 -2.9808608 7.6602708 -0.83656852 0.80745583 23.009925 -2.9808608 0 507300 -2.9810737 -2.9810737 -0.34862648 -1.0263023 -0.060925788 0.041348636 -2.9810737 0 507400 -2.9810746 -2.9810746 0.14670719 0.14239741 0.12676932 0.17095485 -2.9810746 0 507500 -2.9810746 -2.9810746 -0.021256236 -0.027812522 -0.025776481 -0.010179706 -2.9810746 0 507600 -2.9810747 -2.9810747 0.0028036964 0.0031108121 0.0027008262 0.0025994509 -2.9810747 0 507700 -2.9810747 -2.9810747 -0.00024029995 -0.00012517477 -0.00041364519 -0.00018207988 -2.9810747 0 507800 -2.9810747 -2.9810747 6.4416019e-06 5.2452047e-06 9.2577245e-06 4.8218767e-06 -2.9810747 0 507900 -2.9810747 -2.9810747 -1.1461623e-08 -2.7443288e-08 -6.9053258e-09 -3.6254525e-11 -2.9810747 0 507912 -2.9810747 -2.9810747 6.5868247e-12 -4.0219687e-10 -6.8464864e-10 1.106606e-09 -2.9810747 0 Loop time of 4.72617 on 1 procs for 710 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 = -2.98086082457 -2.981074653 -2.981074653 Force two-norm initial, final = 0.0327726 5.41664e-12 Force max component initial, final = 0.0315805 1.51868e-12 Final line search alpha, max atom move = 1 1.51868e-12 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5784 | 4.5784 | 4.5784 | 0.0 | 96.87 Neigh | 0.005218 | 0.005218 | 0.005218 | 0.0 | 0.11 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 0.78 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.02 Other | | 0.1046 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507912 -2.979004 -2.979004 7.6388324 -1.1237475 0.97506664 23.065178 -2.979004 0 508000 -2.9792139 -2.9792139 -0.55672688 -0.69683652 -0.53664631 -0.43669782 -2.9792139 0 508100 -2.9792145 -2.9792145 -0.00914902 0.11230268 -0.098862264 -0.04088748 -2.9792145 0 508200 -2.9792145 -2.9792145 0.0023529041 -0.00038892329 0.001842467 0.0056051685 -2.9792145 0 508300 -2.9792145 -2.9792145 9.4422078e-05 4.967503e-05 5.8539012e-05 0.00017505219 -2.9792145 0 508400 -2.9792145 -2.9792145 5.1152872e-05 3.784533e-05 1.8677359e-05 9.6935925e-05 -2.9792145 0 508500 -2.9792145 -2.9792145 1.8448267e-05 6.175581e-06 1.3473331e-05 3.5695889e-05 -2.9792145 0 508600 -2.9792145 -2.9792145 2.1160276e-06 1.5812732e-06 9.1328287e-07 3.8535268e-06 -2.9792145 0 508700 -2.9792145 -2.9792145 1.3829272e-06 -5.5142001e-07 -7.6103888e-07 5.4612406e-06 -2.9792145 0 508800 -2.9792145 -2.9792145 1.1818108e-07 2.4417379e-07 1.8720926e-07 -7.68398e-08 -2.9792145 0 508900 -2.9792145 -2.9792145 -1.363406e-07 -1.2589402e-07 -4.1662268e-08 -2.4146552e-07 -2.9792145 0 508968 -2.9792145 -2.9792145 4.675366e-09 1.1653558e-08 5.9755327e-10 1.7749865e-09 -2.9792145 0 Loop time of 7.02613 on 1 procs for 1056 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97900402954 -2.97921449662 -2.97921449662 Force two-norm initial, final = 0.0328548 1.75415e-11 Force max component initial, final = 0.0316715 1.60116e-11 Final line search alpha, max atom move = 0.5 8.00579e-12 Iterations, force evaluations = 1056 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8114 | 6.8114 | 6.8114 | 0.0 | 96.94 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.08 Comm | 0.053389 | 0.053389 | 0.053389 | 0.0 | 0.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.02 Other | | 0.1543 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508968 -2.978504 -2.978504 2.7419561 0.62773135 -0.69392636 8.2920634 -2.978504 0 509000 -2.9785302 -2.9785302 0.094463626 0.073539793 -0.058344261 0.26819535 -2.9785302 0 509100 -2.9785321 -2.9785321 0.20048521 0.090748726 0.23414642 0.27656049 -2.9785321 0 509200 -2.9785321 -2.9785321 0.017482481 0.021645899 0.017933989 0.012867554 -2.9785321 0 509300 -2.9785321 -2.9785321 0.02205147 0.017779214 0.023672625 0.024702572 -2.9785321 0 509400 -2.9785321 -2.9785321 -0.0051804575 -0.00083762219 -0.010965781 -0.0037379695 -2.9785321 0 509500 -2.9785321 -2.9785321 -0.00098905791 -0.0023017655 0.0010131927 -0.0016786009 -2.9785321 0 509600 -2.9785321 -2.9785321 7.1885062e-06 1.6295723e-05 1.2163764e-05 -6.8939679e-06 -2.9785321 0 509674 -2.9785321 -2.9785321 -3.4777611e-09 2.2116131e-09 -6.28651e-08 5.0220204e-08 -2.9785321 0 Loop time of 4.8005 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97850401804 -2.97853213994 -2.97853213994 Force two-norm initial, final = 0.0118378 1.87563e-09 Force max component initial, final = 0.0113917 3.7955e-10 Final line search alpha, max atom move = 0.5 1.89775e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6579 | 4.6579 | 4.6579 | 0.0 | 97.03 Neigh | 0.0042999 | 0.0042999 | 0.0042999 | 0.0 | 0.09 Comm | 0.034713 | 0.034713 | 0.034713 | 0.0 | 0.72 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.1027 | | | 2.14 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: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509674 -2.9766346 -2.9766346 7.179427 -1.1608954 0.72689678 21.97228 -2.9766346 0 509700 -2.9768043 -2.9768043 -0.29732724 -1.1778402 -0.97081902 1.2566775 -2.9768043 0 509800 -2.9768212 -2.9768212 -0.17267614 -0.033109383 -0.2017634 -0.28315563 -2.9768212 0 509900 -2.9768213 -2.9768213 0.035513462 0.046755452 -0.00095276011 0.060737696 -2.9768213 0 510000 -2.9768213 -2.9768213 -0.0069791518 -0.021268452 -0.0030849759 0.0034159723 -2.9768213 0 510059 -2.9768213 -2.9768213 1.8986723e-05 0.00020430266 -0.00016323172 1.5889233e-05 -2.9768213 0 Loop time of 2.5286 on 1 procs for 385 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9766346032 -2.9768212895 -2.9768212895 Force two-norm initial, final = 0.0312691 5.7537e-07 Force max component initial, final = 0.0301916 2.80886e-07 Final line search alpha, max atom move = 0.5 1.40443e-07 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4466 | 2.4466 | 2.4466 | 0.0 | 96.76 Neigh | 0.0078177 | 0.0078177 | 0.0078177 | 0.0 | 0.31 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.77 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Other | | 0.05428 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510059 -2.9751924 -2.9751924 6.1572595 -1.4196795 0.67019836 19.22126 -2.9751924 0 510100 -2.9753314 -2.9753314 -0.24870152 -0.16194368 -0.36695199 -0.2172089 -2.9753314 0 510200 -2.9753363 -2.9753363 -0.055127721 -0.17771601 0.011902057 0.0004307939 -2.9753363 0 510300 -2.9753363 -2.9753363 0.042357956 0.033308739 0.041463159 0.05230197 -2.9753363 0 510400 -2.9753363 -2.9753363 -0.0018680078 0.00034537359 -0.0061000087 0.00015061175 -2.9753363 0 510430 -2.9753363 -2.9753363 7.718619e-05 -1.2854414e-08 0.00023003372 1.5377082e-06 -2.9753363 0 Loop time of 2.51487 on 1 procs for 371 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97519236471 -2.97533630638 -2.97533630638 Force two-norm initial, final = 0.027388 5.17032e-07 Force max component initial, final = 0.0264244 3.1636e-07 Final line search alpha, max atom move = 0.5 1.5818e-07 Iterations, force evaluations = 371 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4333 | 2.4333 | 2.4333 | 0.0 | 96.76 Neigh | 0.0068324 | 0.0068324 | 0.0068324 | 0.0 | 0.27 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Other | | 0.05506 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510430 -2.9739874 -2.9739874 5.1354008 -1.4054564 0.57963519 16.232024 -2.9739874 0 510500 -2.9740834 -2.9740834 0.64893971 0.48395175 0.84905146 0.61381593 -2.9740834 0 510600 -2.9740905 -2.9740905 -0.020611909 0.092079934 -0.25681479 0.10289913 -2.9740905 0 510700 -2.9740908 -2.9740908 -0.047367452 -0.083749305 -0.082354818 0.024001768 -2.9740908 0 510800 -2.9740908 -2.9740908 -0.0069104204 -0.018746602 -0.010341199 0.0083565399 -2.9740908 0 510900 -2.9740908 -2.9740908 -0.0080923339 -0.0087484113 -0.0066157204 -0.0089128701 -2.9740908 0 511000 -2.9740908 -2.9740908 -0.00011739108 -0.0024756393 -0.0040779128 0.0062013789 -2.9740908 0 511100 -2.9740908 -2.9740908 0.00066552599 0.00068429081 0.00067865496 0.00063363221 -2.9740908 0 511143 -2.9740908 -2.9740908 3.8727572e-06 -2.7050573e-05 -3.0192013e-05 6.8860858e-05 -2.9740908 0 Loop time of 4.72959 on 1 procs for 713 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97398738144 -2.97409084081 -2.97409084081 Force two-norm initial, final = 0.0231472 1.55249e-07 Force max component initial, final = 0.0223246 9.47067e-08 Final line search alpha, max atom move = 0.5 4.73533e-08 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.584 | 4.584 | 4.584 | 0.0 | 96.92 Neigh | 0.0060391 | 0.0060391 | 0.0060391 | 0.0 | 0.13 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.76 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511143 -2.9730165 -2.9730165 4.1232565 -1.2635211 0.51139268 13.121898 -2.9730165 0 511200 -2.973083 -2.973083 -0.10129585 -0.032836621 0.13687067 -0.4079216 -2.973083 0 511300 -2.9730853 -2.9730853 -0.00065152888 -0.0072272024 -0.0180999 0.023372516 -2.9730853 0 511400 -2.9730854 -2.9730854 0.0056286599 0.0077412243 0.0097379643 -0.00059320892 -2.9730854 0 511500 -2.9730854 -2.9730854 -0.00091124484 -0.0094337402 -6.2730264e-05 0.006762736 -2.9730854 0 511600 -2.9730854 -2.9730854 -1.3927206e-05 2.9035796e-05 -5.2912175e-05 -1.7905238e-05 -2.9730854 0 511700 -2.9730854 -2.9730854 -5.5170038e-06 -4.8997354e-06 9.8617463e-06 -2.1513022e-05 -2.9730854 0 511800 -2.9730854 -2.9730854 -2.1841968e-07 -3.6110104e-07 -9.6836121e-07 6.7420322e-07 -2.9730854 0 511849 -2.9730854 -2.9730854 -1.5452273e-11 9.9392632e-10 2.5737738e-10 -1.2976605e-09 -2.9730854 0 Loop time of 4.72346 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97301653514 -2.97308535822 -2.97308535822 Force two-norm initial, final = 0.0187294 2.38322e-11 Force max component initial, final = 0.0180539 5.36292e-12 Final line search alpha, max atom move = 0.5 2.68146e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5782 | 4.5782 | 4.5782 | 0.0 | 96.93 Neigh | 0.0050082 | 0.0050082 | 0.0050082 | 0.0 | 0.11 Comm | 0.035759 | 0.035759 | 0.035759 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.02 Other | | 0.1035 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511849 -2.9722736 -2.9722736 3.1328692 -1.0153753 0.36348304 10.0505 -2.9722736 0 511900 -2.9723133 -2.9723133 0.12465559 0.23429038 0.14045575 -0.00077936863 -2.9723133 0 512000 -2.9723145 -2.9723145 0.075899146 0.10374419 0.076974127 0.04697912 -2.9723145 0 512100 -2.9723145 -2.9723145 0.0042165079 0.0041103149 0.0030860251 0.0054531836 -2.9723145 0 512200 -2.9723145 -2.9723145 0.00025625508 0.00033070998 0.00030734557 0.00013070967 -2.9723145 0 512300 -2.9723145 -2.9723145 -5.8692847e-06 -1.8983382e-06 -7.5574263e-06 -8.1520898e-06 -2.9723145 0 512400 -2.9723145 -2.9723145 8.3995572e-08 5.0673913e-07 4.5832066e-07 -7.1307308e-07 -2.9723145 0 512476 -2.9723145 -2.9723145 -6.9092421e-10 -3.2921086e-09 -2.9343809e-09 4.1537169e-09 -2.9723145 0 Loop time of 4.20484 on 1 procs for 627 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97227364332 -2.97231451162 -2.97231451162 Force two-norm initial, final = 0.0143497 1.09977e-11 Force max component initial, final = 0.0138324 5.71673e-12 Final line search alpha, max atom move = 0.5 2.85836e-12 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0763 | 4.0763 | 4.0763 | 0.0 | 96.94 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.09 Comm | 0.032042 | 0.032042 | 0.032042 | 0.0 | 0.76 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.09195 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512476 -2.9717492 -2.9717492 2.1984676 -0.76115138 0.25181966 7.1047345 -2.9717492 0 512500 -2.9717671 -2.9717671 0.42527069 0.22184432 0.67867447 0.37529327 -2.9717671 0 512600 -2.9717697 -2.9717697 0.17634595 0.047760482 0.17312024 0.30815711 -2.9717697 0 512700 -2.9717698 -2.9717698 -0.0052905677 -0.003129917 -0.013589509 0.00084772293 -2.9717698 0 512800 -2.9717698 -2.9717698 -0.0033664229 -0.00026458334 -0.0024333643 -0.0074013212 -2.9717698 0 512900 -2.9717698 -2.9717698 -0.00074322786 -0.00097735998 -0.0013210291 6.8705497e-05 -2.9717698 0 513000 -2.9717698 -2.9717698 -3.4764198e-05 -0.00010313961 6.1514944e-05 -6.2667929e-05 -2.9717698 0 513100 -2.9717698 -2.9717698 -3.1305788e-05 2.3701621e-05 -5.4638685e-05 -6.29803e-05 -2.9717698 0 513182 -2.9717698 -2.9717698 1.4145848e-10 2.7431709e-08 -1.626032e-08 -1.0747013e-08 -2.9717698 0 Loop time of 4.69022 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97174921869 -2.97176979195 -2.97176979195 Force two-norm initial, final = 0.0101457 1.98844e-09 Force max component initial, final = 0.00978056 3.8774e-10 Final line search alpha, max atom move = 0.5 1.9387e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.549 | 4.549 | 4.549 | 0.0 | 96.99 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.04 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 0.77 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1025 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 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 : 513182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513182 -2.9714403 -2.9714403 1.3865726 -0.32366729 0.17344354 4.3099416 -2.9714403 0 513200 -2.9714468 -2.9714468 0.13137369 0.52156221 -0.22193863 0.0944975 -2.9714468 0 513300 -2.9714478 -2.9714478 -0.010274942 -0.030307709 -0.023384184 0.022867068 -2.9714478 0 513400 -2.9714478 -2.9714478 0.0018573698 0.0031806821 0.00023977627 0.0021516511 -2.9714478 0 513500 -2.9714478 -2.9714478 1.2673667e-05 5.7367815e-05 -1.3054105e-05 -6.2927088e-06 -2.9714478 0 513537 -2.9714478 -2.9714478 5.4861378e-10 2.7838269e-08 -1.0599129e-07 7.9798858e-08 -2.9714478 0 Loop time of 2.31415 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97144033624 -2.97144778759 -2.97144778759 Force two-norm initial, final = 0.00613039 1.65099e-09 Force max component initial, final = 0.00593421 3.99508e-10 Final line search alpha, max atom move = 0.5 1.99754e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2464 | 2.2464 | 2.2464 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.02 Other | | 0.04975 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513537 -2.9713419 -2.9713419 0.46318953 -0.058368099 0.051576607 1.3963601 -2.9713419 0 513600 -2.9713427 -2.9713427 0.095052029 0.058345298 0.082750941 0.14405985 -2.9713427 0 513700 -2.9713427 -2.9713427 -0.012942094 -0.003167926 -0.0091372854 -0.026521069 -2.9713427 0 513800 -2.9713427 -2.9713427 0.0020161117 -0.0032591947 0.0006455942 0.0086619356 -2.9713427 0 513900 -2.9713427 -2.9713427 0.00023487061 0.0024802294 0.0024018566 -0.0041774742 -2.9713427 0 514000 -2.9713427 -2.9713427 -0.00022944345 -0.00032610482 -0.00023097771 -0.00013124783 -2.9713427 0 514100 -2.9713427 -2.9713427 1.6135408e-05 1.8476664e-05 1.9345504e-05 1.0584057e-05 -2.9713427 0 514200 -2.9713427 -2.9713427 -5.5941518e-06 -5.1575035e-06 -6.3394439e-06 -5.2855081e-06 -2.9713427 0 514252 -2.9713427 -2.9713427 -3.0582029e-10 8.9848843e-09 -9.1138423e-08 8.1236078e-08 -2.9713427 0 Loop time of 4.7268 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97134189982 -2.97134270671 -2.97134270671 Force two-norm initial, final = 0.00198322 2.69257e-10 Force max component initial, final = 0.00192281 1.25503e-10 Final line search alpha, max atom move = 0.5 6.27517e-11 Iterations, force evaluations = 715 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5897 | 4.5897 | 4.5897 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034375 | 0.034375 | 0.034375 | 0.0 | 0.73 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1019 | | | 2.16 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: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514252 -2.9714521 -2.9714521 -0.45152982 0.11482448 -0.028129727 -1.4412842 -2.9714521 0 514300 -2.9714528 -2.9714528 -0.097305951 -0.062966457 -0.28546044 0.056509042 -2.9714528 0 514400 -2.9714529 -2.9714529 -0.013531707 -0.01953354 -0.046496412 0.02543483 -2.9714529 0 514500 -2.9714529 -2.9714529 -0.00038993268 -0.0037116764 0.00078179476 0.0017600836 -2.9714529 0 514600 -2.9714529 -2.9714529 -0.00092683558 -0.0033367143 -0.008911234 0.0094674416 -2.9714529 0 514700 -2.9714529 -2.9714529 0.00016203462 0.00030405363 0.00044010252 -0.00025805228 -2.9714529 0 514800 -2.9714529 -2.9714529 -6.8407859e-07 3.1590944e-05 0.00016036124 -0.00019400442 -2.9714529 0 514900 -2.9714529 -2.9714529 -0.00029689602 -0.00013074661 -0.000218731 -0.00054121045 -2.9714529 0 515000 -2.9714529 -2.9714529 -0.00014134301 -0.00034580912 -4.3515958e-05 -3.470397e-05 -2.9714529 0 515100 -2.9714529 -2.9714529 -2.7008961e-05 -4.5836653e-05 9.0287253e-06 -4.4218955e-05 -2.9714529 0 515200 -2.9714529 -2.9714529 -1.5300721e-05 -2.5653674e-05 -1.1874106e-06 -1.9061077e-05 -2.9714529 0 515300 -2.9714529 -2.9714529 -1.4231494e-06 -2.508183e-06 -8.6273204e-07 -8.9853314e-07 -2.9714529 0 515335 -2.9714529 -2.9714529 3.3971953e-06 2.4238035e-06 5.1349185e-06 2.6328638e-06 -2.9714529 0 Loop time of 7.10369 on 1 procs for 1083 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 = -2.97145207256 -2.97145290994 -2.97145290994 Force two-norm initial, final = 0.00204725 8.66703e-09 Force max component initial, final = 0.00198475 7.07088e-09 Final line search alpha, max atom move = 1 7.07088e-09 Iterations, force evaluations = 1083 2159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8934 | 6.8934 | 6.8934 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053334 | 0.053334 | 0.053334 | 0.0 | 0.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.1556 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515335 -2.9717737 -2.9717737 -1.2577204 0.42464751 -0.13018678 -4.0676219 -2.9717737 0 515400 -2.9717807 -2.9717807 0.025407186 0.02838583 0.00780603 0.040029698 -2.9717807 0 515500 -2.9717809 -2.9717809 0.02046382 0.0079844587 0.058877308 -0.0054703063 -2.9717809 0 515600 -2.9717809 -2.9717809 0.0023543881 0.0030532572 -0.00041271237 0.0044226196 -2.9717809 0 515698 -2.9717809 -2.9717809 -4.6095188e-06 -1.9328053e-05 2.5871436e-06 2.9123526e-06 -2.9717809 0 Loop time of 2.38008 on 1 procs for 363 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97177366025 -2.97178085735 -2.97178085735 Force two-norm initial, final = 0.00580455 3.8748e-07 Force max component initial, final = 0.00560118 7.9233e-08 Final line search alpha, max atom move = 0.5 3.96165e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3096 | 2.3096 | 2.3096 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Other | | 0.05201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515698 -2.9723086 -2.9723086 -2.1016091 0.63076123 -0.244321 -6.6912676 -2.9723086 0 515700 -2.9723098 -2.9723098 -0.76181998 -1.1151556 -1.0654806 -0.10482379 -2.9723098 0 515800 -2.9723285 -2.9723285 -0.003929837 -0.0040498517 -0.00036306566 -0.0073765938 -2.9723285 0 515900 -2.9723285 -2.9723285 -0.00054341573 -0.00091538825 -0.00084351241 0.00012865347 -2.9723285 0 516000 -2.9723285 -2.9723285 -1.990329e-05 -9.7204145e-06 -4.3731817e-05 -6.257638e-06 -2.9723285 0 516063 -2.9723285 -2.9723285 1.181825e-08 -5.6577304e-07 -2.3066955e-07 8.3189734e-07 -2.9723285 0 Loop time of 2.36076 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97230862217 -2.97232849601 -2.97232849601 Force two-norm initial, final = 0.00954175 3.72445e-09 Force max component initial, final = 0.00921302 1.14541e-09 Final line search alpha, max atom move = 0.5 5.72707e-10 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2895 | 2.2895 | 2.2895 | 0.0 | 96.98 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.07 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Other | | 0.05113 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 516063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516063 -2.9730629 -2.9730629 -2.9166992 0.83448604 -0.33556141 -9.2490223 -2.9730629 0 516100 -2.9730989 -2.9730989 -0.081916332 0.22300186 -0.33090428 -0.13784658 -2.9730989 0 516200 -2.9731013 -2.9731013 -0.20546509 -0.39060776 -0.050015211 -0.17577229 -2.9731013 0 516300 -2.9731016 -2.9731016 0.064931513 0.14063422 0.025907141 0.028253179 -2.9731016 0 516400 -2.9731017 -2.9731017 -0.042272337 -0.039952203 -0.066700318 -0.02016449 -2.9731017 0 516500 -2.9731017 -2.9731017 -0.002383778 -0.0050820134 -0.001283179 -0.00078614171 -2.9731017 0 516600 -2.9731017 -2.9731017 2.1468018e-05 -8.6701583e-06 2.5800011e-05 4.7274202e-05 -2.9731017 0 516700 -2.9731017 -2.9731017 -8.5063805e-07 -2.2170986e-06 -1.2833198e-06 9.4850422e-07 -2.9731017 0 516769 -2.9731017 -2.9731017 -3.4792841e-10 -5.6589355e-10 -1.7554053e-10 -3.0235115e-10 -2.9731017 0 Loop time of 4.70675 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97306287519 -2.97310165874 -2.97310165874 Force two-norm initial, final = 0.0131856 2.94034e-11 Force max component initial, final = 0.0127325 5.9793e-12 Final line search alpha, max atom move = 0.5 2.98965e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5659 | 4.5659 | 4.5659 | 0.0 | 97.01 Neigh | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.04 Comm | 0.036221 | 0.036221 | 0.036221 | 0.0 | 0.77 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 516769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516769 -2.9740446 -2.9740446 -3.7405019 0.94258735 -0.42792313 -11.73617 -2.9740446 0 516800 -2.9741054 -2.9741054 0.14656635 2.1445283 -0.39204368 -1.3127856 -2.9741054 0 516900 -2.9741083 -2.9741083 0.19545941 0.18045028 0.23287691 0.17305104 -2.9741083 0 517000 -2.9741083 -2.9741083 0.011285285 0.010603024 0.0089271691 0.014325661 -2.9741083 0 517100 -2.9741084 -2.9741084 0.017182041 0.034196943 -0.015340639 0.032689819 -2.9741084 0 517200 -2.9741084 -2.9741084 -0.00082431931 -0.0011887551 -0.00090330609 -0.00038089669 -2.9741084 0 517300 -2.9741084 -2.9741084 5.4996375e-06 3.7549914e-05 8.6809787e-05 -0.00010786079 -2.9741084 0 517390 -2.9741084 -2.9741084 -1.750118e-06 -3.4865096e-06 -2.4316102e-06 6.6776595e-07 -2.9741084 0 Loop time of 4.11923 on 1 procs for 621 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 = -2.97404455124 -2.97410835153 -2.97410835153 Force two-norm initial, final = 0.0167203 5.98037e-09 Force max component initial, final = 0.0161524 4.79679e-09 Final line search alpha, max atom move = 1 4.79679e-09 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9947 | 3.9947 | 3.9947 | 0.0 | 96.98 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.04 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.02 Other | | 0.09081 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 517390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517390 -2.9752599 -2.9752599 -4.4730505 1.1311656 -0.51997709 -14.03034 -2.9752599 0 517400 -2.9753357 -2.9753357 -1.1736102 -2.2690558 0.028031174 -1.279806 -2.9753357 0 517500 -2.9753538 -2.9753538 -0.0049235811 -0.077881455 -0.019279283 0.082389996 -2.9753538 0 517600 -2.9753538 -2.9753538 0.017985891 0.062068089 0.024455077 -0.032565492 -2.9753538 0 517700 -2.9753538 -2.9753538 -9.622112e-05 0.00027371024 -0.00034683755 -0.00021553605 -2.9753538 0 517746 -2.9753538 -2.9753538 -5.7389578e-07 -3.2441065e-06 -1.8971564e-06 3.4195755e-06 -2.9753538 0 Loop time of 2.42379 on 1 procs for 356 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97525990124 -2.97535384206 -2.97535384206 Force two-norm initial, final = 0.0199989 6.3233e-08 Force max component initial, final = 0.0193037 1.37644e-08 Final line search alpha, max atom move = 0.5 6.88221e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3486 | 2.3486 | 2.3486 | 0.0 | 96.90 Neigh | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 0.10 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.75 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Other | | 0.05409 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 517746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517746 -2.9767102 -2.9767102 -5.2214303 1.1303221 -0.54708541 -16.247528 -2.9767102 0 517800 -2.976831 -2.976831 0.066172877 -0.32933641 0.81243885 -0.28458381 -2.976831 0 517900 -2.9768385 -2.9768385 -0.024827424 0.058876311 0.11911031 -0.25246889 -2.9768385 0 518000 -2.9768386 -2.9768386 -0.010734599 0.063301943 -0.070790395 -0.024715345 -2.9768386 0 518100 -2.9768387 -2.9768387 0.00016273588 0.00033065097 -6.3505239e-05 0.00022106191 -2.9768387 0 518200 -2.9768387 -2.9768387 0.00012228766 0.00057467352 0.00041103306 -0.00061884359 -2.9768387 0 518258 -2.9768387 -2.9768387 8.2414486e-07 1.1223391e-06 3.7092821e-06 -2.3591866e-06 -2.9768387 0 Loop time of 3.46494 on 1 procs for 512 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97671018759 -2.97683866239 -2.97683866239 Force two-norm initial, final = 0.0231402 7.89493e-09 Force max component initial, final = 0.0223458 5.09955e-09 Final line search alpha, max atom move = 0.5 2.54978e-09 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3615 | 3.3615 | 3.3615 | 0.0 | 97.02 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.05 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 0.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Other | | 0.07475 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52028 ave 52028 max 52028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52028 Ave neighs/atom = 448.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518258 -2.9783859 -2.9783859 -6.0179504 0.91810652 -0.68796523 -18.283993 -2.9783859 0 518300 -2.9785361 -2.9785361 -0.5344972 0.5799382 -0.34113563 -1.8422942 -2.9785361 0 518400 -2.9785485 -2.9785485 0.020375078 0.76740133 -0.32954776 -0.37672833 -2.9785485 0 518500 -2.9785503 -2.9785503 -0.0087102973 0.026376362 -0.071044574 0.018537321 -2.9785503 0 518600 -2.9785504 -2.9785504 0.0039871306 -0.027887615 0.00053179903 0.039317208 -2.9785504 0 518700 -2.9785504 -2.9785504 0.0010331346 -0.0020094743 -0.0028180902 0.0079269683 -2.9785504 0 518800 -2.9785504 -2.9785504 -0.0026393126 -0.0044541182 -0.0050047861 0.0015409664 -2.9785504 0 518900 -2.9785504 -2.9785504 -0.00019786068 -0.00010551185 -0.00010012114 -0.00038794904 -2.9785504 0 518982 -2.9785504 -2.9785504 -1.3380857e-05 -6.094238e-05 -1.2520454e-05 3.3320263e-05 -2.9785504 0 Loop time of 4.93098 on 1 procs for 724 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97838587301 -2.9785504174 -2.9785504174 Force two-norm initial, final = 0.0260104 1.06161e-07 Force max component initial, final = 0.0251357 8.37322e-08 Final line search alpha, max atom move = 0.5 4.18661e-08 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7824 | 4.7824 | 4.7824 | 0.0 | 96.99 Neigh | 0.0060067 | 0.0060067 | 0.0060067 | 0.0 | 0.12 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.1056 | | | 2.14 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: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518982 -2.9802528 -2.9802528 -6.4778966 0.73655739 -0.53934497 -19.630902 -2.9802528 0 519000 -2.9804091 -2.9804091 -0.66780706 -2.2681479 0.12399311 0.14073366 -2.9804091 0 519100 -2.9804412 -2.9804412 -0.57742097 -1.1972348 0.10281788 -0.63784599 -2.9804412 0 519200 -2.9804468 -2.9804468 -0.12050886 -0.034080709 0.08660982 -0.41405568 -2.9804468 0 519300 -2.9804474 -2.9804474 -0.056681049 -0.10325363 0.045896582 -0.11268609 -2.9804474 0 519400 -2.9804475 -2.9804475 0.028900431 0.039513424 0.028813522 0.018374348 -2.9804475 0 519500 -2.9804475 -2.9804475 0.0030955555 0.014423674 -0.0031456246 -0.001991383 -2.9804475 0 519600 -2.9804475 -2.9804475 -0.010825847 -0.010145483 -0.008975523 -0.013356536 -2.9804475 0 519700 -2.9804475 -2.9804475 0.00016950033 -0.00015123206 -8.3485023e-05 0.00074321806 -2.9804475 0 519734 -2.9804475 -2.9804475 4.7188209e-06 7.2386641e-06 -5.493136e-06 1.2410935e-05 -2.9804475 0 Loop time of 5.05905 on 1 procs for 752 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98025278851 -2.98044749626 -2.98044749626 Force two-norm initial, final = 0.0279117 3.47905e-07 Force max component initial, final = 0.0269742 5.65987e-08 Final line search alpha, max atom move = 0.5 2.82993e-08 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9051 | 4.9051 | 4.9051 | 0.0 | 96.96 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.08 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 0.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.1093 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519734 -2.9822354 -2.9822354 -6.5698228 0.47286582 -0.31429241 -19.868042 -2.9822354 0 519800 -2.9824315 -2.9824315 -0.22752368 -0.21820181 0.3353389 -0.79970813 -2.9824315 0 519900 -2.9824382 -2.9824382 0.2689496 0.23585969 0.41175066 0.15923844 -2.9824382 0 520000 -2.9824396 -2.9824396 0.19820119 0.0020434542 0.25921097 0.33334914 -2.9824396 0 520100 -2.9824401 -2.9824401 0.003470163 -0.016873721 0.1080781 -0.080793886 -2.9824401 0 520200 -2.9824403 -2.9824403 0.064958652 0.018172406 0.058900109 0.11780344 -2.9824403 0 520300 -2.9824403 -2.9824403 -0.0021644102 -0.0063227721 0.003522402 -0.0036928604 -2.9824403 0 520400 -2.9824403 -2.9824403 -0.00029425173 -0.0030677352 0.0013387247 0.00084625532 -2.9824403 0 520500 -2.9824403 -2.9824403 0.00018181495 4.9482309e-06 1.4755954e-05 0.00052574066 -2.9824403 0 520505 -2.9824403 -2.9824403 0.00026964282 0.00047306436 0.00058943191 -0.00025356781 -2.9824403 0 Loop time of 5.04781 on 1 procs for 771 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 = -2.98223542909 -2.98244029015 -2.98244029015 Force two-norm initial, final = 0.0282598 1.19024e-06 Force max component initial, final = 0.0272858 8.09133e-07 Final line search alpha, max atom move = 1 8.09133e-07 Iterations, force evaluations = 771 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8931 | 4.8931 | 4.8931 | 0.0 | 96.94 Neigh | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 0.12 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.1095 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520505 -2.9841833 -2.9841833 -6.3994144 -0.14536186 -0.11374271 -18.939139 -2.9841833 0 520600 -2.9843705 -2.9843705 -0.5782174 0.082266346 -0.92830394 -0.88861461 -2.9843705 0 520700 -2.9843712 -2.9843712 0.025344448 -0.0028461302 0.085731335 -0.0068518611 -2.9843712 0 520800 -2.9843712 -2.9843712 0.01520294 0.0036317598 0.021628358 0.020348702 -2.9843712 0 520900 -2.9843712 -2.9843712 0.018769031 0.02322468 0.010291608 0.022790804 -2.9843712 0 521000 -2.9843712 -2.9843712 -0.0042672424 -0.004284351 -0.0062290845 -0.0022882918 -2.9843712 0 521054 -2.9843712 -2.9843712 -0.000118866 -7.7172116e-05 -0.00014862175 -0.00013080413 -2.9843712 0 Loop time of 3.59647 on 1 procs for 549 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98418329942 -2.98437121184 -2.98437121184 Force two-norm initial, final = 0.0269363 3.28135e-07 Force max component initial, final = 0.025997 2.03918e-07 Final line search alpha, max atom move = 1 2.03918e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.485 | 3.485 | 3.485 | 0.0 | 96.90 Neigh | 0.0053763 | 0.0053763 | 0.0053763 | 0.0 | 0.15 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 0.76 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.02 Other | | 0.07815 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521054 -2.9858737 -2.9858737 -5.4790084 -0.85063377 0.34116166 -15.927553 -2.9858737 0 521100 -2.9860015 -2.9860015 1.143474 1.1164833 0.20634082 2.107598 -2.9860015 0 521200 -2.9860062 -2.9860062 -0.014298125 -0.021546153 0.012445652 -0.033793873 -2.9860062 0 521300 -2.9860062 -2.9860062 -0.014541312 -0.0062753573 -0.019925615 -0.017422962 -2.9860062 0 521400 -2.9860062 -2.9860062 -0.0050756971 -0.013980535 -0.0056226897 0.0043761331 -2.9860062 0 521500 -2.9860062 -2.9860062 6.773626e-05 0.00029194072 -0.00013352495 4.4793013e-05 -2.9860062 0 521589 -2.9860062 -2.9860062 0.00014259391 7.4242491e-05 0.0003587027 -5.1634659e-06 -2.9860062 0 Loop time of 3.62962 on 1 procs for 535 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 = -2.9858736512 -2.98600622502 -2.98600622502 Force two-norm initial, final = 0.022697 5.07102e-07 Force max component initial, final = 0.0218527 4.91958e-07 Final line search alpha, max atom move = 1 4.91958e-07 Iterations, force evaluations = 535 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5214 | 3.5214 | 3.5214 | 0.0 | 97.02 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.05 Comm | 0.027254 | 0.027254 | 0.027254 | 0.0 | 0.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.01 Other | | 0.0785 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521589 -2.9870198 -2.9870198 -3.7884448 -1.6893433 0.99761224 -10.673603 -2.9870198 0 521600 -2.9870658 -2.9870658 0.21069229 0.21833075 0.67283423 -0.25908812 -2.9870658 0 521700 -2.9870767 -2.9870767 0.093063444 0.07944021 0.10340728 0.096342844 -2.9870767 0 521800 -2.9870768 -2.9870768 -0.024076831 -0.019467835 -0.021871833 -0.030890825 -2.9870768 0 521900 -2.9870768 -2.9870768 0.02177828 0.015387917 0.014994705 0.034952216 -2.9870768 0 522000 -2.9870768 -2.9870768 0.0045479156 0.0080175925 0.0017056806 0.0039204736 -2.9870768 0 522100 -2.9870768 -2.9870768 -0.0021283749 -0.0042168078 0.00060209132 -0.0027704082 -2.9870768 0 522200 -2.9870768 -2.9870768 4.4946282e-05 -1.8929706e-05 9.4946663e-05 5.8821889e-05 -2.9870768 0 522293 -2.9870768 -2.9870768 6.5486762e-07 3.3205227e-06 -1.811775e-06 4.5585518e-07 -2.9870768 0 Loop time of 4.62799 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98701975617 -2.9870768035 -2.9870768035 Force two-norm initial, final = 0.0154136 2.16523e-08 Force max component initial, final = 0.0146386 4.55281e-09 Final line search alpha, max atom move = 0.5 2.2764e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4895 | 4.4895 | 4.4895 | 0.0 | 97.01 Neigh | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.04 Comm | 0.034636 | 0.034636 | 0.034636 | 0.0 | 0.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1011 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522293 -2.9873851 -2.9873851 -1.2348177 -2.3484928 1.7602815 -3.1162417 -2.9873851 0 522300 -2.9873885 -2.9873885 -0.18718692 -0.25191621 -0.35229943 0.042654884 -2.9873885 0 522400 -2.98739 -2.98739 0.027770263 0.049297515 0.003044256 0.030969019 -2.98739 0 522500 -2.98739 -2.98739 0.0046105361 0.00054694794 0.0080692921 0.0052153683 -2.98739 0 522600 -2.98739 -2.98739 0.0017398995 0.0034323384 0.00014370894 0.0016436513 -2.98739 0 522700 -2.98739 -2.98739 -0.0003409848 9.8749529e-05 -0.0011828415 6.1137607e-05 -2.98739 0 522751 -2.98739 -2.98739 3.3775907e-06 -1.5174439e-05 8.5522654e-06 1.6754946e-05 -2.98739 0 Loop time of 2.9887 on 1 procs for 458 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98738507511 -2.98739001862 -2.98739001862 Force two-norm initial, final = 0.00598844 2.51702e-07 Force max component initial, final = 0.0042728 5.16154e-08 Final line search alpha, max atom move = 0.5 2.58077e-08 Iterations, force evaluations = 458 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9006 | 2.9006 | 2.9006 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 0.77 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.02 Other | | 0.06451 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522751 -2.9869339 -2.9869339 1.4967731 -2.8947406 2.6831584 4.7019015 -2.9869339 0 522800 -2.986945 -2.986945 0.0032486584 -0.022944301 0.1257307 -0.093040421 -2.986945 0 522900 -2.9869451 -2.9869451 0.003787062 0.00049263724 0.0040714164 0.0067971324 -2.9869451 0 523000 -2.9869451 -2.9869451 -0.0019393199 -0.00088881659 -0.0022300092 -0.0026991338 -2.9869451 0 523100 -2.9869451 -2.9869451 4.5102037e-05 3.4478107e-05 5.3781593e-05 4.7046411e-05 -2.9869451 0 523107 -2.9869451 -2.9869451 -8.4613255e-08 1.1348003e-06 -1.6359786e-06 2.4733849e-07 -2.9869451 0 Loop time of 2.35005 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98693392471 -2.98694514256 -2.98694514256 Force two-norm initial, final = 0.00861474 2.90008e-08 Force max component initial, final = 0.00644646 9.00275e-09 Final line search alpha, max atom move = 0.5 4.50138e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2814 | 2.2814 | 2.2814 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.02 Other | | 0.05058 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523107 -2.9858745 -2.9858745 3.9172532 -2.8612277 3.1867821 11.426205 -2.9858745 0 523200 -2.9859318 -2.9859318 0.016025869 -0.075360737 0.21204172 -0.088603379 -2.9859318 0 523300 -2.9859319 -2.9859319 -0.010279368 -0.013185582 -0.006859837 -0.010792685 -2.9859319 0 523400 -2.9859319 -2.9859319 0.0020167953 -0.0011469451 0.0037947003 0.0034026308 -2.9859319 0 523500 -2.9859319 -2.9859319 -0.00042302713 -0.00025452496 -0.00060868113 -0.00040587528 -2.9859319 0 523593 -2.9859319 -2.9859319 1.4397409e-05 4.701442e-05 -4.1091771e-05 3.7269578e-05 -2.9859319 0 Loop time of 3.27348 on 1 procs for 486 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98587448735 -2.98593189439 -2.98593189439 Force two-norm initial, final = 0.0172726 1.27415e-07 Force max component initial, final = 0.0156671 6.44908e-08 Final line search alpha, max atom move = 0.5 3.22454e-08 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1738 | 3.1738 | 3.1738 | 0.0 | 96.95 Neigh | 0.0046463 | 0.0046463 | 0.0046463 | 0.0 | 0.14 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Other | | 0.06979 | | | 2.13 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: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523593 -2.9845103 -2.9845103 5.0031942 -3.1235873 3.2863941 14.846776 -2.9845103 0 523600 -2.9845776 -2.9845776 -0.53082062 -0.9055958 -0.86301451 0.17614844 -2.9845776 0 523700 -2.9846071 -2.9846071 -0.34322554 -0.4219719 -0.6635572 0.055852476 -2.9846071 0 523800 -2.9846072 -2.9846072 -0.0251852 -0.02220466 -0.030145789 -0.023205151 -2.9846072 0 523900 -2.9846072 -2.9846072 -0.00029276001 -0.00025865131 -2.915395e-05 -0.00059047476 -2.9846072 0 523948 -2.9846072 -2.9846072 -6.4523881e-07 -3.6931865e-07 -1.503907e-06 -6.2490803e-08 -2.9846072 0 Loop time of 2.4469 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98451029041 -2.98460720913 -2.98460720913 Force two-norm initial, final = 0.022036 1.09839e-07 Force max component initial, final = 0.0203621 2.94743e-08 Final line search alpha, max atom move = 0.5 1.47371e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3713 | 2.3713 | 2.3713 | 0.0 | 96.91 Neigh | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 0.16 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 0.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.0526 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523948 -2.9830877 -2.9830877 5.5847248 -2.7363779 3.1117285 16.378824 -2.9830877 0 524000 -2.9831939 -2.9831939 0.13108776 0.40289628 0.3159053 -0.32553829 -2.9831939 0 524100 -2.983198 -2.983198 0.28371978 0.12158246 0.37246411 0.35711277 -2.983198 0 524200 -2.983199 -2.983199 0.068587796 0.046912584 -0.05474656 0.21359736 -2.983199 0 524300 -2.9831994 -2.9831994 0.058622822 0.24226395 -0.084183225 0.017787746 -2.9831994 0 524400 -2.9831997 -2.9831997 -0.00021415761 -0.00034091294 -0.00032261786 2.1057964e-05 -2.9831997 0 524500 -2.9831997 -2.9831997 -0.00015087266 -0.00011184511 -0.0004836833 0.00014291044 -2.9831997 0 524600 -2.9831997 -2.9831997 -1.9787559e-09 -1.1032531e-07 -2.1791156e-07 3.223006e-07 -2.9831997 0 524700 -2.9831997 -2.9831997 -7.152436e-09 -8.9026165e-09 -4.5774834e-09 -7.9772081e-09 -2.9831997 0 524800 -2.9831997 -2.9831997 2.6003573e-10 9.8010719e-11 2.4171215e-10 4.4038433e-10 -2.9831997 0 524839 -2.9831997 -2.9831997 2.2427032e-11 8.556511e-13 2.2878026e-11 4.3547418e-11 -2.9831997 0 Loop time of 5.90135 on 1 procs for 891 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 = -2.98308768567 -2.98319967891 -2.98319967891 Force two-norm initial, final = 0.0239714 7.85182e-14 Force max component initial, final = 0.0224702 5.97393e-14 Final line search alpha, max atom move = 1 5.97393e-14 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7217 | 5.7217 | 5.7217 | 0.0 | 96.96 Neigh | 0.004667 | 0.004667 | 0.004667 | 0.0 | 0.08 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.77 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.1285 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524839 -2.9817607 -2.9817607 5.2624083 -2.5095138 2.7249953 15.571743 -2.9817607 0 524900 -2.9818575 -2.9818575 0.21183685 -0.09371603 0.23425917 0.4949674 -2.9818575 0 525000 -2.9818612 -2.9818612 -0.089964564 -0.35593298 0.13094837 -0.044909086 -2.9818612 0 525100 -2.981862 -2.981862 -0.076596571 -0.15008814 0.063169307 -0.14287088 -2.981862 0 525200 -2.9818623 -2.9818623 -0.013661188 -0.026614654 -0.029898247 0.015529337 -2.9818623 0 525300 -2.9818624 -2.9818624 0.020925859 0.023435003 0.0072649454 0.032077628 -2.9818624 0 525400 -2.9818624 -2.9818624 0.0015806082 0.0020569783 0.0018854787 0.0007993674 -2.9818624 0 525500 -2.9818624 -2.9818624 2.8023494e-05 0.0010971762 -0.00045403791 -0.00055906784 -2.9818624 0 525550 -2.9818624 -2.9818624 4.2910887e-06 9.9919962e-05 -4.5679003e-05 -4.1367693e-05 -2.9818624 0 Loop time of 4.71759 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98176072887 -2.98186235103 -2.98186235103 Force two-norm initial, final = 0.0227243 2.4415e-07 Force max component initial, final = 0.0213703 1.37188e-07 Final line search alpha, max atom move = 0.5 6.85942e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5715 | 4.5715 | 4.5715 | 0.0 | 96.90 Neigh | 0.0059197 | 0.0059197 | 0.0059197 | 0.0 | 0.13 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 0.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525550 -2.9806076 -2.9806076 4.6926943 -2.0241556 2.286159 13.816079 -2.9806076 0 525600 -2.980684 -2.980684 -1.1944296 -0.54981953 -2.059623 -0.97384632 -2.980684 0 525700 -2.980687 -2.980687 0.024562375 0.10142731 0.0025527843 -0.030292972 -2.980687 0 525800 -2.9806872 -2.9806872 -0.10729423 -0.12555772 -0.1368186 -0.059506365 -2.9806872 0 525900 -2.9806872 -2.9806872 0.0048345813 -0.0019274075 0.0066288642 0.0098022873 -2.9806872 0 526000 -2.9806872 -2.9806872 -0.002946908 -0.0012708105 -0.0015988099 -0.0059711035 -2.9806872 0 526100 -2.9806872 -2.9806872 -0.0042104379 -0.0058412977 -0.0053244863 -0.0014655298 -2.9806872 0 526200 -2.9806872 -2.9806872 -2.4309692e-05 -0.00012539152 -0.00012726493 0.00017972738 -2.9806872 0 526254 -2.9806872 -2.9806872 1.1028409e-06 -1.1399586e-06 -8.890375e-07 5.3375188e-06 -2.9806872 0 Loop time of 4.66971 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98060764445 -2.98068723431 -2.98068723431 Force two-norm initial, final = 0.0200854 3.53105e-08 Force max component initial, final = 0.0189673 7.75673e-09 Final line search alpha, max atom move = 0.5 3.87836e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5284 | 4.5284 | 4.5284 | 0.0 | 96.97 Neigh | 0.0046048 | 0.0046048 | 0.0046048 | 0.0 | 0.10 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 0.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1006 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526254 -2.9796683 -2.9796683 3.8379159 -1.6883032 1.8176979 11.384353 -2.9796683 0 526300 -2.9797197 -2.9797197 -1.0364758 -0.7809624 -0.38319861 -1.9452665 -2.9797197 0 526400 -2.9797224 -2.9797224 -0.17501018 -0.045739854 -0.03194279 -0.44734789 -2.9797224 0 526500 -2.9797226 -2.9797226 0.012916503 0.022527727 -0.048973132 0.065194913 -2.9797226 0 526600 -2.9797227 -2.9797227 0.0023370979 0.0088633262 0.0012444904 -0.0030965229 -2.9797227 0 526700 -2.9797227 -2.9797227 -0.00059838275 0.00037985868 -0.0023121356 0.00013712863 -2.9797227 0 526800 -2.9797227 -2.9797227 -0.00059216084 -0.0015421391 -0.00082513479 0.00059079139 -2.9797227 0 526900 -2.9797227 -2.9797227 -3.5464704e-05 -9.2371675e-05 -1.0312572e-05 -3.7098638e-06 -2.9797227 0 527000 -2.9797227 -2.9797227 -6.2159249e-06 -8.2016411e-06 -3.4815373e-06 -6.9645964e-06 -2.9797227 0 527100 -2.9797227 -2.9797227 1.7192785e-07 3.520873e-06 -4.5958126e-07 -2.5455081e-06 -2.9797227 0 527200 -2.9797227 -2.9797227 2.9804688e-08 7.5698554e-08 -4.6325681e-11 1.3761836e-08 -2.9797227 0 527297 -2.9797227 -2.9797227 -7.9317461e-11 3.7330149e-10 -9.9880341e-10 3.8754954e-10 -2.9797227 0 Loop time of 6.96656 on 1 procs for 1043 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 = -2.97966831545 -2.97972266291 -2.97972266291 Force two-norm initial, final = 0.0165352 1.63894e-12 Force max component initial, final = 0.0156337 1.37194e-12 Final line search alpha, max atom move = 1 1.37194e-12 Iterations, force evaluations = 1043 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7558 | 6.7558 | 6.7558 | 0.0 | 96.97 Neigh | 0.0042412 | 0.0042412 | 0.0042412 | 0.0 | 0.06 Comm | 0.053017 | 0.053017 | 0.053017 | 0.0 | 0.76 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.02 Other | | 0.1519 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527297 -2.9789599 -2.9789599 2.884517 -1.2731734 1.3245292 8.6021953 -2.9789599 0 527300 -2.9789636 -2.9789636 3.4714638 2.0175928 0.74978193 7.6470166 -2.9789636 0 527400 -2.9789908 -2.9789908 0.08567715 0.16135114 0.18078767 -0.08510736 -2.9789908 0 527500 -2.9789912 -2.9789912 0.011336762 0.028110564 0.016788927 -0.010889205 -2.9789912 0 527600 -2.9789912 -2.9789912 0.0029747189 0.0095529098 0.0044634105 -0.0050921637 -2.9789912 0 527700 -2.9789912 -2.9789912 0.0022124616 0.00085257645 0.0011973848 0.0045874236 -2.9789912 0 527800 -2.9789912 -2.9789912 0.0032092332 0.0026472592 0.0040862431 0.0028941973 -2.9789912 0 527900 -2.9789912 -2.9789912 0.00026285458 0.00019957238 0.00080245413 -0.00021346278 -2.9789912 0 528000 -2.9789912 -2.9789912 -2.0881828e-06 -2.373342e-06 4.9080186e-08 -3.9402865e-06 -2.9789912 0 528003 -2.9789912 -2.9789912 -2.0388989e-09 2.9559748e-08 -2.0045837e-08 -1.5630607e-08 -2.9789912 0 Loop time of 4.76958 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97895989499 -2.97899119398 -2.97899119398 Force two-norm initial, final = 0.0124835 1.94966e-09 Force max component initial, final = 0.0118162 4.07721e-10 Final line search alpha, max atom move = 0.5 2.0386e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6234 | 4.6234 | 4.6234 | 0.0 | 96.94 Neigh | 0.0042737 | 0.0042737 | 0.0042737 | 0.0 | 0.09 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1051 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528003 -2.9784883 -2.9784883 1.9701009 -0.77106513 0.91198728 5.7693805 -2.9784883 0 528100 -2.9785023 -2.9785023 0.089959311 0.18592908 0.10438274 -0.02043389 -2.9785023 0 528200 -2.9785025 -2.9785025 0.043561855 0.048641943 0.051675031 0.030368591 -2.9785025 0 528300 -2.9785025 -2.9785025 0.0084886583 0.0063971181 0.010026715 0.0090421421 -2.9785025 0 528400 -2.9785025 -2.9785025 -0.00043170553 -0.00093917297 -0.0013329854 0.00097704182 -2.9785025 0 528500 -2.9785025 -2.9785025 6.7827556e-05 0.00040604821 2.1306033e-05 -0.00022387157 -2.9785025 0 528600 -2.9785025 -2.9785025 4.1079837e-06 -3.0388112e-06 5.853937e-06 9.5088254e-06 -2.9785025 0 528700 -2.9785025 -2.9785025 -3.1249853e-06 -2.0406944e-06 -9.9019899e-07 -6.3440626e-06 -2.9785025 0 528706 -2.9785025 -2.9785025 1.0626686e-07 1.2377471e-07 8.3025636e-08 1.1200023e-07 -2.9785025 0 Loop time of 4.74471 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97848832978 -2.97850246793 -2.97850246793 Force two-norm initial, final = 0.00835789 5.91065e-10 Force max component initial, final = 0.00792653 1.7008e-10 Final line search alpha, max atom move = 0.5 8.50401e-11 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6026 | 4.6026 | 4.6026 | 0.0 | 97.00 Neigh | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.04 Comm | 0.035346 | 0.035346 | 0.035346 | 0.0 | 0.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.02 Other | | 0.1038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 528706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528706 -2.9782573 -2.9782573 0.94286616 -0.49158014 0.38973437 2.9304443 -2.9782573 0 528800 -2.9782608 -2.9782608 0.0058904343 -0.030300579 0.039990194 0.0079816872 -2.9782608 0 528900 -2.9782609 -2.9782609 -0.012424903 -0.0051712357 -0.020126054 -0.011977419 -2.9782609 0 529000 -2.9782609 -2.9782609 0.0056303912 0.0094715504 0.0016306052 0.005789018 -2.9782609 0 529100 -2.9782609 -2.9782609 -0.00012605281 -0.00010707342 5.2805804e-05 -0.0003238908 -2.9782609 0 529200 -2.9782609 -2.9782609 -1.1389312e-05 1.6518914e-06 -6.1640064e-06 -2.965582e-05 -2.9782609 0 529235 -2.9782609 -2.9782609 1.4783963e-06 1.0811126e-06 1.4591165e-07 3.2081646e-06 -2.9782609 0 Loop time of 3.47109 on 1 procs for 529 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 = -2.97825732489 -2.97826086716 -2.97826086716 Force two-norm initial, final = 0.00424279 4.70231e-09 Force max component initial, final = 0.00402668 4.40827e-09 Final line search alpha, max atom move = 1 4.40827e-09 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3678 | 3.3678 | 3.3678 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026898 | 0.026898 | 0.026898 | 0.0 | 0.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.02 Other | | 0.07568 | | | 2.18 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529235 -2.978266 -2.978266 -0.067351215 -0.021529536 -0.063288899 -0.11723521 -2.978266 0 529300 -2.978266 -2.978266 -0.0019618801 -0.00069600612 -0.0014523818 -0.0037372523 -2.978266 0 529400 -2.978266 -2.978266 0.00026988915 0.00030988717 0.00050140537 -1.6250816e-06 -2.978266 0 529500 -2.978266 -2.978266 2.6161395e-05 7.6195566e-06 8.353488e-06 6.2511139e-05 -2.978266 0 529512 -2.978266 -2.978266 5.2865787e-05 5.4788387e-05 7.2195567e-05 3.1613406e-05 -2.978266 0 Loop time of 1.83629 on 1 procs for 277 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 = -2.97826601716 -2.97826601935 -2.97826601935 Force two-norm initial, final = 0.000186066 1.33067e-07 Force max component initial, final = 0.000161103 9.92097e-08 Final line search alpha, max atom move = 1 9.92097e-08 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7825 | 1.7825 | 1.7825 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 0.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Other | | 0.03971 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529512 -2.9785141 -2.9785141 -0.943549 0.44328416 -0.38250356 -2.8914276 -2.9785141 0 529600 -2.9785178 -2.9785178 0.043457344 0.061986133 0.048244762 0.020141136 -2.9785178 0 529700 -2.9785178 -2.9785178 0.00018350376 0.0035070045 -0.0067392002 0.003782707 -2.9785178 0 529800 -2.9785178 -2.9785178 -0.00034368709 0.00087687595 -5.018077e-05 -0.0018577564 -2.9785178 0 529900 -2.9785178 -2.9785178 0.00072772308 0.0020442131 0.0016044452 -0.001465489 -2.9785178 0 530000 -2.9785178 -2.9785178 0.00010944782 -6.4967893e-05 0.00031752344 7.5787905e-05 -2.9785178 0 530100 -2.9785178 -2.9785178 1.4110623e-05 -2.0987633e-05 3.3720714e-05 2.9598786e-05 -2.9785178 0 530200 -2.9785178 -2.9785178 1.9046659e-07 1.6915334e-07 -1.1724213e-07 5.1948857e-07 -2.9785178 0 530218 -2.9785178 -2.9785178 -5.6706577e-10 9.0792514e-09 -7.4463562e-09 -3.3340925e-09 -2.9785178 0 Loop time of 4.60374 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97851414526 -2.97851777328 -2.97851777328 Force two-norm initial, final = 0.00417986 2.51775e-10 Force max component initial, final = 0.00397333 6.78588e-11 Final line search alpha, max atom move = 0.5 3.39294e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4651 | 4.4651 | 4.4651 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 0.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.1018 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530218 -2.9790037 -2.9790037 -1.7912956 0.86780138 -0.75639135 -5.4852967 -2.9790037 0 530300 -2.9790176 -2.9790176 -0.0045561222 -0.0046620355 -0.015535115 0.0065287837 -2.9790176 0 530400 -2.9790176 -2.9790176 -0.0034802705 -0.0010187442 -0.004499473 -0.0049225944 -2.9790176 0 530500 -2.9790176 -2.9790176 -3.2369953e-06 3.246031e-07 4.9462861e-06 -1.4981875e-05 -2.9790176 0 530600 -2.9790176 -2.9790176 -3.1481408e-07 -5.057346e-07 4.3297261e-08 -4.820049e-07 -2.9790176 0 530700 -2.9790176 -2.9790176 3.9810719e-09 -3.8578127e-08 -2.113916e-08 7.1660503e-08 -2.9790176 0 530800 -2.9790176 -2.9790176 -1.183548e-10 -3.1810048e-11 -2.090968e-10 -1.1415755e-10 -2.9790176 0 530833 -2.9790176 -2.9790176 -5.5035423e-11 -9.5437569e-11 -6.013992e-11 -9.5287813e-12 -2.9790176 0 Loop time of 4.01607 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 = -2.9790037447 -2.97901757351 -2.97901757351 Force two-norm initial, final = 0.00795295 1.6373e-13 Force max component initial, final = 0.00753723 1.31118e-13 Final line search alpha, max atom move = 1 1.31118e-13 Iterations, force evaluations = 615 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8953 | 3.8953 | 3.8953 | 0.0 | 96.99 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.05 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.02 Other | | 0.0873 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 530833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530833 -2.979729 -2.979729 -2.6620244 1.1910836 -1.1573654 -8.0197913 -2.979729 0 530900 -2.9797582 -2.9797582 0.13732692 0.13978612 0.17077845 0.1014162 -2.9797582 0 531000 -2.979759 -2.979759 0.0066873021 -0.00030220612 0.016258769 0.0041053439 -2.979759 0 531100 -2.9797591 -2.9797591 0.009407978 0.0046879607 0.011751588 0.011784385 -2.9797591 0 531200 -2.9797591 -2.9797591 0.00022074862 0.00027287123 0.00016419696 0.00022517769 -2.9797591 0 531300 -2.9797591 -2.9797591 -3.1863995e-05 -4.6291453e-05 -6.1243909e-05 1.1943377e-05 -2.9797591 0 531328 -2.9797591 -2.9797591 1.8507271e-05 7.9029027e-06 -1.6714184e-05 6.4333096e-05 -2.9797591 0 Loop time of 3.24464 on 1 procs for 495 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 = -2.97972899959 -2.9797590538 -2.9797590538 Force two-norm initial, final = 0.0116226 1.06322e-07 Force max component initial, final = 0.0110183 8.8388e-08 Final line search alpha, max atom move = 1 8.8388e-08 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1472 | 3.1472 | 3.1472 | 0.0 | 97.00 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.05 Comm | 0.02466 | 0.02466 | 0.02466 | 0.0 | 0.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.02 Other | | 0.07037 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 531328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531328 -2.980682 -2.980682 -3.5187174 1.4598508 -1.6415989 -10.374404 -2.980682 0 531400 -2.9807308 -2.9807308 -0.49124025 -1.1830466 0.1131175 -0.40379164 -2.9807308 0 531500 -2.980733 -2.980733 -0.081162451 -0.044263176 -0.20417571 0.0049515351 -2.980733 0 531600 -2.9807331 -2.9807331 -0.023827981 -0.021528485 0.033049154 -0.083004613 -2.9807331 0 531700 -2.9807331 -2.9807331 0.010313514 0.0088474147 0.011823656 0.010269471 -2.9807331 0 531800 -2.9807331 -2.9807331 0.0070609645 0.03685634 0.0024843006 -0.018157747 -2.9807331 0 531900 -2.9807331 -2.9807331 -0.00089064957 -0.00093634763 -0.00059577407 -0.001139827 -2.9807331 0 531985 -2.9807331 -2.9807331 3.490187e-05 1.1807239e-05 6.1708721e-06 8.6727498e-05 -2.9807331 0 Loop time of 4.39575 on 1 procs for 657 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 = -2.98068199503 -2.98073314463 -2.98073314463 Force two-norm initial, final = 0.0150471 1.46237e-07 Force max component initial, final = 0.0142505 1.19133e-07 Final line search alpha, max atom move = 1 1.19133e-07 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2653 | 4.2653 | 4.2653 | 0.0 | 97.03 Neigh | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.04 Comm | 0.03291 | 0.03291 | 0.03291 | 0.0 | 0.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.02 Other | | 0.09492 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 531985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531985 -2.9818426 -2.9818426 -4.1537946 1.834515 -1.9923595 -12.303539 -2.9818426 0 532000 -2.9819032 -2.9819032 0.36598609 1.3900612 -0.700224 0.40812109 -2.9819032 0 532100 -2.9819163 -2.9819163 0.0072858883 0.0020625335 0.0041456559 0.015649475 -2.9819163 0 532200 -2.9819163 -2.9819163 0.001055586 0.00037795431 0.00091088032 0.0018779232 -2.9819163 0 532300 -2.9819163 -2.9819163 5.0962048e-05 4.2942783e-05 5.9559048e-05 5.0384311e-05 -2.9819163 0 532350 -2.9819163 -2.9819163 1.2448326e-06 1.3356156e-06 9.2029776e-07 1.4785845e-06 -2.9819163 0 Loop time of 2.44362 on 1 procs for 365 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98184262126 -2.98191632761 -2.98191632761 Force two-norm initial, final = 0.0178797 1.8322e-08 Force max component initial, final = 0.0168959 3.95708e-09 Final line search alpha, max atom move = 0.5 1.97854e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3675 | 2.3675 | 2.3675 | 0.0 | 96.89 Neigh | 0.0039279 | 0.0039279 | 0.0039279 | 0.0 | 0.16 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Other | | 0.05269 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532350 -2.9831667 -2.9831667 -4.635142 2.1376636 -2.3658807 -13.677209 -2.9831667 0 532400 -2.9832549 -2.9832549 0.24632887 0.7412729 0.56425309 -0.56653938 -2.9832549 0 532500 -2.983259 -2.983259 -0.028987192 -0.36091447 -0.21886207 0.49281497 -2.983259 0 532600 -2.9832597 -2.9832597 -0.013842128 -0.037679917 0.076607051 -0.080453518 -2.9832597 0 532700 -2.9832598 -2.9832598 0.015706821 -0.013763778 0.033926494 0.026957746 -2.9832598 0 532800 -2.9832598 -2.9832598 -0.0061839582 -0.0012187177 0.0019912063 -0.019324363 -2.9832598 0 532900 -2.9832598 -2.9832598 -0.0010577274 -0.00081043444 -0.0010003995 -0.0013623482 -2.9832598 0 532960 -2.9832598 -2.9832598 -0.00021761107 -0.00068510219 -0.00044059418 0.00047286316 -2.9832598 0 Loop time of 4.03309 on 1 procs for 610 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 = -2.98316672669 -2.98325978619 -2.98325978619 Force two-norm initial, final = 0.0199334 1.29528e-06 Force max component initial, final = 0.0187766 9.40119e-07 Final line search alpha, max atom move = 1 9.40119e-07 Iterations, force evaluations = 610 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9097 | 3.9097 | 3.9097 | 0.0 | 96.94 Neigh | 0.0046453 | 0.0046453 | 0.0046453 | 0.0 | 0.12 Comm | 0.030577 | 0.030577 | 0.030577 | 0.0 | 0.76 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02 Other | | 0.08739 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532960 -2.9845687 -2.9845687 -4.8898283 2.3184918 -2.7039487 -14.284028 -2.9845687 0 533000 -2.9846665 -2.9846665 0.15680928 0.22788145 0.20891234 0.033634064 -2.9846665 0 533100 -2.9846708 -2.9846708 -0.07526152 -0.063514865 -0.063628407 -0.098641288 -2.9846708 0 533200 -2.9846708 -2.9846708 0.0033657262 0.0011267358 0.0023645797 0.0066058631 -2.9846708 0 533300 -2.9846708 -2.9846708 -3.024609e-05 -3.6610702e-05 -1.8836849e-05 -3.529072e-05 -2.9846708 0 533315 -2.9846708 -2.9846708 -1.8393955e-08 -4.8173865e-08 9.8592936e-07 -9.9293736e-07 -2.9846708 0 Loop time of 2.38806 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98456871332 -2.98467079975 -2.98467079975 Force two-norm initial, final = 0.0208824 3.41966e-08 Force max component initial, final = 0.019603 9.0351e-09 Final line search alpha, max atom move = 0.5 4.51755e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3147 | 2.3147 | 2.3147 | 0.0 | 96.93 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.16 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Other | | 0.05136 | | | 2.15 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: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533315 -2.9859044 -2.9859044 -4.4637497 2.5834658 -2.8571895 -13.117525 -2.9859044 0 533400 -2.9859893 -2.9859893 -0.37980851 0.12742302 -0.88294848 -0.38390007 -2.9859893 0 533500 -2.9859925 -2.9859925 0.0404382 0.036474237 -0.069414818 0.15425518 -2.9859925 0 533600 -2.9859927 -2.9859927 0.00084783593 -0.049287341 0.022901777 0.028929071 -2.9859927 0 533700 -2.9859927 -2.9859927 -0.010002494 -0.013477873 -0.0060033255 -0.010526282 -2.9859927 0 533800 -2.9859927 -2.9859927 -0.0013806273 -0.00058655783 -0.0021061708 -0.0014491531 -2.9859927 0 533900 -2.9859927 -2.9859927 -1.6732944e-05 -2.2207965e-05 -3.4645331e-05 6.654463e-06 -2.9859927 0 534000 -2.9859927 -2.9859927 -4.4710503e-06 -1.4598044e-05 4.9304116e-06 -3.7455182e-06 -2.9859927 0 534022 -2.9859927 -2.9859927 1.3885993e-08 1.7765069e-08 1.8202332e-08 5.6905774e-09 -2.9859927 0 Loop time of 4.80338 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9859044366 -2.98599274063 -2.98599274063 Force two-norm initial, final = 0.0193977 5.71031e-10 Force max component initial, final = 0.0179959 1.10937e-10 Final line search alpha, max atom move = 0.5 5.54684e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6581 | 4.6581 | 4.6581 | 0.0 | 96.98 Neigh | 0.0042729 | 0.0042729 | 0.0042729 | 0.0 | 0.09 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.02 Other | | 0.1038 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534022 -2.9869436 -2.9869436 -3.3939395 2.6850448 -2.8424001 -10.024463 -2.9869436 0 534100 -2.986993 -2.986993 -0.2467571 0.4666194 -0.64692477 -0.55996592 -2.986993 0 534200 -2.9869953 -2.9869953 -0.049029488 -0.25555955 0.1259759 -0.017504821 -2.9869953 0 534300 -2.9869955 -2.9869955 0.047572212 0.089545297 0.02969463 0.023476709 -2.9869955 0 534400 -2.9869956 -2.9869956 0.036943296 0.020549212 0.053370711 0.036909965 -2.9869956 0 534500 -2.9869956 -2.9869956 -0.0016245826 0.020139922 -0.017917491 -0.0070961796 -2.9869956 0 534600 -2.9869956 -2.9869956 -0.018801218 -0.023725311 -0.015065622 -0.017612722 -2.9869956 0 534700 -2.9869956 -2.9869956 -0.0023851257 -0.0082397767 0.0033462536 -0.002261854 -2.9869956 0 534800 -2.9869956 -2.9869956 0.00045268425 0.00045934262 -9.0337035e-05 0.00098904717 -2.9869956 0 534900 -2.9869956 -2.9869956 8.335674e-06 9.5345845e-06 9.2082585e-06 6.264179e-06 -2.9869956 0 535000 -2.9869956 -2.9869956 5.917338e-09 -1.3812187e-08 -1.6275521e-07 1.9431942e-07 -2.9869956 0 535089 -2.9869956 -2.9869956 -2.5032624e-08 -1.0958022e-08 -6.7412988e-08 3.2731368e-09 -2.9869956 0 Loop time of 7.17071 on 1 procs for 1067 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98694356287 -2.98699557212 -2.98699557212 Force two-norm initial, final = 0.0152433 1.08932e-10 Force max component initial, final = 0.0137483 9.24444e-11 Final line search alpha, max atom move = 0.5 4.62222e-11 Iterations, force evaluations = 1067 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9568 | 6.9568 | 6.9568 | 0.0 | 97.02 Neigh | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 0.06 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 0.74 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.02 Other | | 0.155 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535089 -2.9874113 -2.9874113 -1.4615094 2.5995868 -2.5534971 -4.4306179 -2.9874113 0 535100 -2.9874198 -2.9874198 0.022434619 -1.3316545 0.85275794 0.54620045 -2.9874198 0 535200 -2.9874216 -2.9874216 -0.065301362 -0.048521054 -0.088458803 -0.058924229 -2.9874216 0 535300 -2.9874216 -2.9874216 -0.0011739126 -0.0010113293 0.013203896 -0.015714305 -2.9874216 0 535400 -2.9874216 -2.9874216 0.0001156342 0.00015648275 8.7506966e-05 0.00010291288 -2.9874216 0 535465 -2.9874216 -2.9874216 1.0249668e-06 2.2492181e-06 1.4973917e-06 -6.7170929e-07 -2.9874216 0 Loop time of 2.51322 on 1 procs for 376 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98741129089 -2.98742160716 -2.98742160716 Force two-norm initial, final = 0.00804761 5.61926e-09 Force max component initial, final = 0.00607507 3.08328e-09 Final line search alpha, max atom move = 0.5 1.54164e-09 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4388 | 2.4388 | 2.4388 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 0.77 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.02 Other | | 0.05459 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535465 -2.987081 -2.987081 1.3177467 2.4388279 -1.9138439 3.428256 -2.987081 0 535500 -2.9870865 -2.9870865 -0.053128616 0.0072070042 0.023005084 -0.18959794 -2.9870865 0 535600 -2.9870866 -2.9870866 0.00063819592 -0.022683446 0.049515823 -0.02491779 -2.9870866 0 535700 -2.9870866 -2.9870866 0.00036221827 0.011601161 -0.013690657 0.0031761501 -2.9870866 0 535800 -2.9870866 -2.9870866 0.00063407479 -0.0056815545 0.0098525055 -0.0022687266 -2.9870866 0 535900 -2.9870866 -2.9870866 0.00084483286 0.00082073364 0.00018797415 0.0015257908 -2.9870866 0 535995 -2.9870866 -2.9870866 -2.237285e-06 1.8217835e-06 1.8543058e-06 -1.0387944e-05 -2.9870866 0 Loop time of 3.56902 on 1 procs for 530 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98708100689 -2.98708663101 -2.98708663101 Force two-norm initial, final = 0.00646705 3.05991e-08 Force max component initial, final = 0.00470023 1.4242e-08 Final line search alpha, max atom move = 0.5 7.121e-09 Iterations, force evaluations = 530 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4637 | 3.4637 | 3.4637 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 0.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.02 Other | | 0.07797 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535995 -2.9859334 -2.9859334 4.139383 1.8347571 -1.1805667 11.763959 -2.9859334 0 536000 -2.9859747 -2.9859747 -5.8297412 -2.6521389 -4.8628458 -9.974239 -2.9859747 0 536100 -2.9859936 -2.9859936 0.12003566 0.027631195 0.6776124 -0.34513661 -2.9859936 0 536200 -2.9859957 -2.9859957 0.058206895 0.11201005 -0.056530136 0.11914077 -2.9859957 0 536300 -2.9859959 -2.9859959 0.0090231063 0.026557463 0.031730647 -0.031218791 -2.9859959 0 536400 -2.985996 -2.985996 -0.024459394 -0.025359344 -0.024181839 -0.023836999 -2.985996 0 536500 -2.985996 -2.985996 0.0025550796 0.0015039277 0.0016322533 0.0045290579 -2.985996 0 536600 -2.985996 -2.985996 0.00033521877 0.00061974597 0.00053450069 -0.00014859035 -2.985996 0 536700 -2.985996 -2.985996 4.3244833e-07 1.0845136e-05 -5.1863131e-06 -4.3614778e-06 -2.985996 0 Loop time of 4.62833 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98593339675 -2.98599599906 -2.98599599906 Force two-norm initial, final = 0.0170159 2.44306e-08 Force max component initial, final = 0.01613 1.48742e-08 Final line search alpha, max atom move = 0.5 7.4371e-09 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.488 | 4.488 | 4.488 | 0.0 | 96.97 Neigh | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.08 Comm | 0.035015 | 0.035015 | 0.035015 | 0.0 | 0.76 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536700 -2.9841967 -2.9841967 6.5049574 1.0919132 -0.36608391 18.789043 -2.9841967 0 536800 -2.9843464 -2.9843464 0.2363696 0.36188591 0.2475971 0.099625783 -2.9843464 0 536900 -2.984347 -2.984347 -0.060915555 -0.041316859 -0.075879978 -0.065549827 -2.984347 0 537000 -2.984347 -2.984347 0.0053194141 0.0049068271 -0.0026822244 0.01373364 -2.984347 0 537100 -2.984347 -2.984347 6.4003235e-05 0.00012760667 6.8565109e-06 5.7546525e-05 -2.984347 0 537200 -2.984347 -2.984347 1.2161724e-05 6.9279507e-06 1.9432921e-05 1.0124299e-05 -2.984347 0 537300 -2.984347 -2.984347 2.2397467e-06 5.3088748e-06 -1.1516523e-06 2.5620175e-06 -2.984347 0 537400 -2.984347 -2.984347 5.2439033e-08 -1.7594536e-07 2.5808414e-07 7.5178316e-08 -2.984347 0 537406 -2.984347 -2.984347 -6.4851448e-11 -2.0081129e-08 -5.2818373e-09 2.5168412e-08 -2.984347 0 Loop time of 4.66022 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98419670131 -2.98434700321 -2.98434700321 Force two-norm initial, final = 0.0267885 1.69138e-10 Force max component initial, final = 0.0257688 3.45152e-11 Final line search alpha, max atom move = 0.5 1.72576e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.517 | 4.517 | 4.517 | 0.0 | 96.93 Neigh | 0.0054991 | 0.0054991 | 0.0054991 | 0.0 | 0.12 Comm | 0.035217 | 0.035217 | 0.035217 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537406 -2.9821912 -2.9821912 7.8558379 0.29895658 0.18305399 23.085503 -2.9821912 0 537500 -2.9824049 -2.9824049 -0.040136863 0.013027884 -0.40229217 0.26885369 -2.9824049 0 537600 -2.9824074 -2.9824074 0.1368963 0.26742697 0.17207306 -0.02881114 -2.9824074 0 537700 -2.9824076 -2.9824076 0.037902955 -0.0085681123 0.040138053 0.082138925 -2.9824076 0 537800 -2.9824077 -2.9824077 -0.01723428 -0.012251556 -0.010109365 -0.029341918 -2.9824077 0 537900 -2.9824077 -2.9824077 0.003744376 0.0059970237 0.0058849717 -0.00064886744 -2.9824077 0 538000 -2.9824077 -2.9824077 0.0011318674 0.000320764 1.3561533e-05 0.0030612767 -2.9824077 0 538100 -2.9824077 -2.9824077 -7.9295187e-06 -1.278236e-05 -1.3432838e-05 2.4266413e-06 -2.9824077 0 538200 -2.9824077 -2.9824077 -4.3688995e-06 7.3641439e-06 -1.3037896e-05 -7.4329468e-06 -2.9824077 0 538208 -2.9824077 -2.9824077 -2.0940231e-07 7.4087936e-07 -3.4220008e-07 -1.0268862e-06 -2.9824077 0 Loop time of 5.26321 on 1 procs for 802 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 = -2.98219115924 -2.98240768618 -2.98240768618 Force two-norm initial, final = 0.0328408 2.74122e-09 Force max component initial, final = 0.0316736 1.40879e-09 Final line search alpha, max atom move = 1 1.40879e-09 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1001 | 5.1001 | 5.1001 | 0.0 | 96.90 Neigh | 0.0077307 | 0.0077307 | 0.0077307 | 0.0 | 0.15 Comm | 0.040343 | 0.040343 | 0.040343 | 0.0 | 0.77 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.1141 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 538208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538208 -2.9801744 -2.9801744 8.0718144 -0.65427926 0.51261241 24.35711 -2.9801744 0 538300 -2.9804075 -2.9804075 0.068615295 0.45890301 0.28419061 -0.53724773 -2.9804075 0 538400 -2.98041 -2.98041 -0.10459431 -0.089847521 -0.1823594 -0.041576002 -2.98041 0 538500 -2.9804106 -2.9804106 0.18589009 0.16527503 0.18336477 0.20903047 -2.9804106 0 538600 -2.9804107 -2.9804107 0.029846621 0.024222093 0.062737714 0.0025800576 -2.9804107 0 538700 -2.9804107 -2.9804107 0.002482726 0.0044741996 0.0029388678 3.5110767e-05 -2.9804107 0 538800 -2.9804107 -2.9804107 0.00029054074 0.00037225433 0.00017385209 0.00032551581 -2.9804107 0 538866 -2.9804107 -2.9804107 -1.1359494e-05 -6.0504935e-06 -4.5310327e-06 -2.3496957e-05 -2.9804107 0 Loop time of 4.41549 on 1 procs for 658 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 = -2.98017441066 -2.98041073325 -2.98041073325 Force two-norm initial, final = 0.0346634 3.42288e-08 Force max component initial, final = 0.0334343 3.22515e-08 Final line search alpha, max atom move = 1 3.22515e-08 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2795 | 4.2795 | 4.2795 | 0.0 | 96.92 Neigh | 0.0056088 | 0.0056088 | 0.0056088 | 0.0 | 0.13 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 0.76 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.02 Other | | 0.09604 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538866 -2.9782913 -2.9782913 7.8553902 -1.0175058 0.73565639 23.84802 -2.9782913 0 538900 -2.9785007 -2.9785007 -0.30144108 -0.51151944 0.58292006 -0.97572387 -2.9785007 0 539000 -2.9785097 -2.9785097 -0.011698129 -0.74767984 0.60088957 0.11169588 -2.9785097 0 539100 -2.9785119 -2.9785119 0.20883464 0.054855237 0.56139577 0.010252906 -2.9785119 0 539200 -2.9785131 -2.9785131 0.0047936057 -0.0085077261 -0.14417454 0.16706309 -2.9785131 0 539300 -2.9785137 -2.9785137 0.01844219 -0.07951001 -0.0043754988 0.13921208 -2.9785137 0 539400 -2.9785137 -2.9785137 0.034040534 0.070977452 0.022865089 0.0082790606 -2.9785137 0 539500 -2.9785137 -2.9785137 0.0076232536 0.015573087 0.003138489 0.0041581851 -2.9785137 0 539600 -2.9785137 -2.9785137 -0.0061759649 -0.0077497276 -0.0051735317 -0.0056046355 -2.9785137 0 539700 -2.9785137 -2.9785137 -0.00082474623 -0.0015730604 -0.00092268817 2.1509901e-05 -2.9785137 0 539701 -2.9785137 -2.9785137 0.00047158701 -0.00017649976 0.00034967703 0.0012415838 -2.9785137 0 Loop time of 5.53425 on 1 procs for 835 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 = -2.97829132401 -2.97851374459 -2.97851374459 Force two-norm initial, final = 0.0339383 1.79849e-06 Force max component initial, final = 0.0327522 1.70508e-06 Final line search alpha, max atom move = 1 1.70508e-06 Iterations, force evaluations = 835 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3678 | 5.3678 | 5.3678 | 0.0 | 96.99 Neigh | 0.0052328 | 0.0052328 | 0.0052328 | 0.0 | 0.09 Comm | 0.04087 | 0.04087 | 0.04087 | 0.0 | 0.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.1192 | | | 2.15 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539701 -2.9778859 -2.9778859 2.3682925 0.53925382 -0.67601804 7.2416417 -2.9778859 0 539800 -2.9779079 -2.9779079 0.028502649 0.066507557 -0.017849599 0.036849987 -2.9779079 0 539900 -2.977908 -2.977908 0.0081775331 0.014447418 0.012751297 -0.0026661156 -2.977908 0 540000 -2.977908 -2.977908 0.0069594372 0.003951255 0.017875382 -0.00094832533 -2.977908 0 540100 -2.977908 -2.977908 -0.0018540781 -0.00023639364 -0.00045526999 -0.0048705706 -2.977908 0 540200 -2.977908 -2.977908 3.9754558e-05 0.00011758356 0.00019079985 -0.00018911974 -2.977908 0 540300 -2.977908 -2.977908 0.00025069109 0.00031986273 0.00027620333 0.00015600721 -2.977908 0 540400 -2.977908 -2.977908 4.5385319e-06 1.9093489e-06 -1.4855845e-06 1.3191831e-05 -2.977908 0 540405 -2.977908 -2.977908 -1.2978747e-06 -1.6532818e-06 -2.3275323e-06 8.7190196e-08 -2.977908 0 Loop time of 4.63524 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97788588028 -2.97790802811 -2.97790802811 Force two-norm initial, final = 0.0103578 9.38982e-09 Force max component initial, final = 0.00995062 3.19882e-09 Final line search alpha, max atom move = 0.5 1.59941e-09 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4997 | 4.4997 | 4.4997 | 0.0 | 97.08 Neigh | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.04 Comm | 0.033656 | 0.033656 | 0.033656 | 0.0 | 0.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.09925 | | | 2.14 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: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 540405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540405 -2.9760026 -2.9760026 7.2794833 -0.98104902 0.53990746 22.279591 -2.9760026 0 540500 -2.9761902 -2.9761902 -0.36048458 -0.53026685 -0.72365316 0.17246627 -2.9761902 0 540600 -2.9761928 -2.9761928 -0.062087929 -0.10229958 -0.17712532 0.093161112 -2.9761928 0 540700 -2.9761928 -2.9761928 -0.0088358222 -0.012018154 -0.029600736 0.015111424 -2.9761928 0 540800 -2.9761929 -2.9761929 -0.024292214 -0.018076589 -0.020414152 -0.0343859 -2.9761929 0 540900 -2.9761929 -2.9761929 0.0013416221 0.00015953319 -0.0028117803 0.0066771134 -2.9761929 0 541000 -2.9761929 -2.9761929 0.0023381719 0.002631799 0.0042108994 0.00017181724 -2.9761929 0 541100 -2.9761929 -2.9761929 -0.0024608529 -0.0020849698 -0.0022252685 -0.0030723204 -2.9761929 0 541200 -2.9761929 -2.9761929 -0.00040078202 0.00011014017 -0.00087653486 -0.00043595136 -2.9761929 0 541300 -2.9761929 -2.9761929 -0.00034174793 -0.00037955191 -0.00031999595 -0.00032569594 -2.9761929 0 541400 -2.9761929 -2.9761929 -2.1731946e-05 -4.4024604e-05 -6.8082114e-06 -1.4363023e-05 -2.9761929 0 541500 -2.9761929 -2.9761929 -2.2032605e-07 -1.0295596e-06 8.6746868e-07 -4.9888727e-07 -2.9761929 0 541600 -2.9761929 -2.9761929 2.5413636e-07 -1.2130776e-06 1.5070081e-06 4.6847866e-07 -2.9761929 0 541700 -2.9761929 -2.9761929 8.0517887e-08 -3.7284071e-07 -2.5128821e-07 8.6568257e-07 -2.9761929 0 541800 -2.9761929 -2.9761929 -6.9659376e-08 5.0870263e-08 -2.1262356e-07 -4.7224828e-08 -2.9761929 0 541811 -2.9761929 -2.9761929 -1.3687418e-09 -8.6168992e-09 5.3047192e-09 -7.9404557e-10 -2.9761929 0 Loop time of 9.30415 on 1 procs for 1406 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97600257797 -2.97619288028 -2.97619288028 Force two-norm initial, final = 0.031681 2.65436e-11 Force max component initial, final = 0.0306192 1.18491e-11 Final line search alpha, max atom move = 0.5 5.92454e-12 Iterations, force evaluations = 1406 2803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.021 | 9.021 | 9.021 | 0.0 | 96.96 Neigh | 0.0073369 | 0.0073369 | 0.0073369 | 0.0 | 0.08 Comm | 0.070451 | 0.070451 | 0.070451 | 0.0 | 0.76 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.02 Other | | 0.2035 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 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 : 541811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541811 -2.9745701 -2.9745701 6.200044 -1.2647983 0.51688923 19.348041 -2.9745701 0 541900 -2.9747128 -2.9747128 0.32346781 0.57533433 0.15953245 0.23553666 -2.9747128 0 542000 -2.9747147 -2.9747147 -0.014152296 0.020713852 -0.12784156 0.064670818 -2.9747147 0 542100 -2.9747148 -2.9747148 -0.043895659 -0.01272737 -0.049032127 -0.069927481 -2.9747148 0 542200 -2.9747149 -2.9747149 0.0012296573 0.0030035336 0.0045911093 -0.0039056708 -2.9747149 0 542300 -2.9747149 -2.9747149 0.00049206143 -0.00059086631 0.00041301638 0.0016540342 -2.9747149 0 542400 -2.9747149 -2.9747149 4.5532391e-05 0.0001180326 -2.7318039e-05 4.5882611e-05 -2.9747149 0 542500 -2.9747149 -2.9747149 7.2628893e-05 7.0103892e-05 0.00014804632 -2.6353049e-07 -2.9747149 0 542518 -2.9747149 -2.9747149 2.0005151e-08 1.0803884e-07 -8.397782e-07 7.9175482e-07 -2.9747149 0 Loop time of 4.60796 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97457007588 -2.9747148784 -2.9747148784 Force two-norm initial, final = 0.0275422 2.06349e-08 Force max component initial, final = 0.0266035 4.23714e-09 Final line search alpha, max atom move = 0.5 2.11857e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4647 | 4.4647 | 4.4647 | 0.0 | 96.89 Neigh | 0.0064597 | 0.0064597 | 0.0064597 | 0.0 | 0.14 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.02 Other | | 0.1007 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542518 -2.9733775 -2.9733775 5.1330947 -1.3132041 0.45172051 16.260768 -2.9733775 0 542600 -2.9734787 -2.9734787 0.0096489119 0.30738561 -0.079506231 -0.19893265 -2.9734787 0 542700 -2.9734805 -2.9734805 0.20566147 0.20231775 0.16652503 0.24814162 -2.9734805 0 542800 -2.9734807 -2.9734807 -0.023942548 -0.041089072 -0.018979875 -0.011758698 -2.9734807 0 542900 -2.9734807 -2.9734807 -0.024936277 -0.036001656 -0.055533357 0.016726183 -2.9734807 0 543000 -2.9734807 -2.9734807 -0.0052362559 -0.0048428065 -0.0035248953 -0.0073410659 -2.9734807 0 543100 -2.9734807 -2.9734807 0.00029354285 0.00081183345 0.0024607641 -0.002391969 -2.9734807 0 543200 -2.9734807 -2.9734807 0.0012778842 0.0010771459 0.0017360309 0.0010204757 -2.9734807 0 543228 -2.9734807 -2.9734807 9.1181302e-08 -5.2001389e-07 1.3284094e-06 -5.3485158e-07 -2.9734807 0 Loop time of 4.70782 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97337749039 -2.97348069655 -2.97348069655 Force two-norm initial, final = 0.0231681 9.23578e-08 Force max component initial, final = 0.0223683 2.14718e-08 Final line search alpha, max atom move = 0.5 1.07359e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5625 | 4.5625 | 4.5625 | 0.0 | 96.91 Neigh | 0.0060706 | 0.0060706 | 0.0060706 | 0.0 | 0.13 Comm | 0.035514 | 0.035514 | 0.035514 | 0.0 | 0.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.1029 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543228 -2.9724186 -2.9724186 4.1298613 -1.1314396 0.37563818 13.145385 -2.9724186 0 543300 -2.972486 -2.972486 -0.15860168 0.14175117 -0.23595498 -0.38160122 -2.972486 0 543400 -2.9724868 -2.9724868 -0.059927466 -0.070542332 -0.027959104 -0.081280962 -2.9724868 0 543500 -2.9724868 -2.9724868 -0.070857863 -0.079776303 -0.059787523 -0.073009763 -2.9724868 0 543600 -2.9724868 -2.9724868 0.0029272294 0.0034294025 0.0035874005 0.0017648851 -2.9724868 0 543700 -2.9724868 -2.9724868 -0.00038121885 -0.00043882842 -0.00070820544 3.377314e-06 -2.9724868 0 543800 -2.9724868 -2.9724868 0.00013636385 0.00070635268 0.00018845797 -0.00048571912 -2.9724868 0 543894 -2.9724868 -2.9724868 1.5788233e-05 4.018452e-05 6.5699705e-05 -5.8519525e-05 -2.9724868 0 Loop time of 4.47293 on 1 procs for 666 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 = -2.97241859966 -2.97248679135 -2.97248679135 Force two-norm initial, final = 0.0187341 1.34422e-07 Force max component initial, final = 0.0180896 9.0436e-08 Final line search alpha, max atom move = 1 9.0436e-08 Iterations, force evaluations = 666 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3379 | 4.3379 | 4.3379 | 0.0 | 96.98 Neigh | 0.0037532 | 0.0037532 | 0.0037532 | 0.0 | 0.08 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.09684 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543894 -2.9716863 -2.9716863 3.1206024 -0.93239503 0.2907065 10.003496 -2.9716863 0 543900 -2.9717138 -2.9717138 0.31218349 1.2162341 1.7698479 -2.0495315 -2.9717138 0 544000 -2.9717265 -2.9717265 -0.070974934 -0.07175559 -0.11110037 -0.030068843 -2.9717265 0 544100 -2.9717266 -2.9717266 -0.010032443 -0.0072180034 -0.025908801 0.0030294763 -2.9717266 0 544200 -2.9717266 -2.9717266 -0.004530687 -0.0035915454 -0.0067535927 -0.003246923 -2.9717266 0 544300 -2.9717266 -2.9717266 0.0018608728 0.0010479132 0.0017402694 0.0027944358 -2.9717266 0 544400 -2.9717266 -2.9717266 5.6909976e-07 -1.4016984e-05 -9.9744685e-06 2.5698751e-05 -2.9717266 0 544500 -2.9717266 -2.9717266 -2.0312625e-07 -2.2299309e-07 -1.3021813e-07 -2.5616753e-07 -2.9717266 0 544598 -2.9717266 -2.9717266 5.996904e-10 1.2356767e-09 7.2684564e-10 -1.6345118e-10 -2.9717266 0 Loop time of 4.63185 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97168627302 -2.97172662767 -2.97172662767 Force two-norm initial, final = 0.014268 6.366e-12 Force max component initial, final = 0.0137703 1.70142e-12 Final line search alpha, max atom move = 0.5 8.50711e-13 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4918 | 4.4918 | 4.4918 | 0.0 | 96.98 Neigh | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 0.08 Comm | 0.034982 | 0.034982 | 0.034982 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544598 -2.9711711 -2.9711711 2.2072549 -0.7342769 0.2788326 7.0772089 -2.9711711 0 544600 -2.9711724 -2.9711724 0.23658731 0.89871255 0.76923221 -0.95818283 -2.9711724 0 544700 -2.971191 -2.971191 0.26462588 0.40331234 0.055440791 0.3351245 -2.971191 0 544800 -2.9711914 -2.9711914 -0.032271829 -0.044956229 -0.018495632 -0.033363627 -2.9711914 0 544900 -2.9711914 -2.9711914 0.0029925025 0.004832971 0.009578902 -0.0054343656 -2.9711914 0 545000 -2.9711914 -2.9711914 0.0017901912 0.0015749177 0.0018589208 0.0019367351 -2.9711914 0 545100 -2.9711914 -2.9711914 -5.4379891e-05 -4.5667568e-05 -2.2461996e-05 -9.5010108e-05 -2.9711914 0 545200 -2.9711914 -2.9711914 2.6425841e-06 -9.4635438e-06 -2.8374885e-05 4.5766181e-05 -2.9711914 0 545300 -2.9711914 -2.9711914 -1.8472243e-07 -1.2880614e-07 -2.5410576e-07 -1.712554e-07 -2.9711914 0 545304 -2.9711914 -2.9711914 -2.1010969e-10 3.7153609e-09 -3.1065316e-09 -1.2391583e-09 -2.9711914 0 Loop time of 4.62046 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97117109219 -2.97119138546 -2.97119138546 Force two-norm initial, final = 0.0101021 2.93802e-10 Force max component initial, final = 0.0097445 6.54527e-11 Final line search alpha, max atom move = 0.5 3.27263e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4811 | 4.4811 | 4.4811 | 0.0 | 96.98 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.05 Comm | 0.034805 | 0.034805 | 0.034805 | 0.0 | 0.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.02 Other | | 0.1012 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 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 : 545304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545304 -2.9708683 -2.9708683 1.3847035 -0.27848413 0.16299638 4.2695983 -2.9708683 0 545400 -2.9708755 -2.9708755 -0.020705207 0.034514846 -0.0067847249 -0.089845741 -2.9708755 0 545500 -2.9708755 -2.9708755 0.00066043904 -0.01000437 0.0049203057 0.0070653811 -2.9708755 0 545600 -2.9708755 -2.9708755 0.00071305412 0.002498879 0.00028273103 -0.00064244764 -2.9708755 0 545657 -2.9708755 -2.9708755 -0.00011402609 -0.00025286274 -1.3608721e-05 -7.5606801e-05 -2.9708755 0 Loop time of 2.38592 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97086825835 -2.97087554772 -2.97087554772 Force two-norm initial, final = 0.00606801 4.4906e-07 Force max component initial, final = 0.00587977 3.48264e-07 Final line search alpha, max atom move = 0.5 1.74132e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3149 | 2.3149 | 2.3149 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.76 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.05255 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545657 -2.9707733 -2.9707733 0.43232991 -0.080296784 0.018316538 1.35897 -2.9707733 0 545700 -2.970774 -2.970774 -0.031283363 0.057677619 -0.018552302 -0.1329754 -2.970774 0 545800 -2.970774 -2.970774 0.0093224625 -0.0096880551 -0.00083396177 0.038489404 -2.970774 0 545900 -2.970774 -2.970774 -0.005558579 -5.1498074e-06 -0.00058898046 -0.016081607 -2.970774 0 546000 -2.970774 -2.970774 0.0024728459 0.0013271128 0.0011538532 0.0049375717 -2.970774 0 546100 -2.970774 -2.970774 0.00010049921 0.00018709998 0.000181491 -6.7093354e-05 -2.970774 0 546200 -2.970774 -2.970774 8.8093345e-05 4.9252568e-05 4.0286198e-05 0.00017474127 -2.970774 0 546300 -2.970774 -2.970774 -2.7300455e-06 -5.1801158e-06 -4.6073202e-06 1.5972996e-06 -2.970774 0 546363 -2.970774 -2.970774 -1.1914793e-10 -9.3556759e-09 9.4261094e-09 -4.2787722e-10 -2.970774 0 Loop time of 4.65438 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97077328662 -2.9707740494 -2.9707740494 Force two-norm initial, final = 0.00193045 9.81762e-11 Force max component initial, final = 0.00187168 2.2005e-11 Final line search alpha, max atom move = 0.5 1.10025e-11 Iterations, force evaluations = 706 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5187 | 4.5187 | 4.5187 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 0.74 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.1001 | | | 2.15 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: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546363 -2.970884 -2.970884 -0.47413195 0.096136232 -0.034277217 -1.4842549 -2.970884 0 546400 -2.9708847 -2.9708847 -0.070910446 -0.21026332 -0.053541081 0.051073066 -2.9708847 0 546500 -2.9708848 -2.9708848 0.0075982239 0.012008061 -0.014693645 0.025480256 -2.9708848 0 546600 -2.9708849 -2.9708849 0.0059205388 0.0056127353 0.0039837605 0.0081651206 -2.9708849 0 546700 -2.9708849 -2.9708849 0.0053017608 0.0044816753 0.010123087 0.0013005198 -2.9708849 0 546800 -2.9708849 -2.9708849 2.4356621e-05 -0.003064721 0.0019799477 0.0011578431 -2.9708849 0 546900 -2.9708849 -2.9708849 5.6559701e-05 -4.7928919e-05 0.00017095349 4.665453e-05 -2.9708849 0 547000 -2.9708849 -2.9708849 9.1360905e-05 5.6512759e-05 0.00015092147 6.6648491e-05 -2.9708849 0 547100 -2.9708849 -2.9708849 -1.2620089e-06 1.1088348e-05 8.7434846e-06 -2.3617859e-05 -2.9708849 0 547200 -2.9708849 -2.9708849 -1.5296133e-06 -3.7890836e-06 -8.9268761e-07 9.2931208e-08 -2.9708849 0 547300 -2.9708849 -2.9708849 6.8888512e-07 1.7885852e-06 7.0541584e-07 -4.2734573e-07 -2.9708849 0 547400 -2.9708849 -2.9708849 1.4632062e-08 -1.9927519e-07 1.6402967e-07 7.9141707e-08 -2.9708849 0 547420 -2.9708849 -2.9708849 -4.306787e-10 4.607955e-09 -2.881019e-09 -3.0189721e-09 -2.9708849 0 Loop time of 7.07804 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97088397808 -2.97088485139 -2.97088485139 Force two-norm initial, final = 0.00210484 2.44937e-10 Force max component initial, final = 0.0020443 5.85222e-11 Final line search alpha, max atom move = 0.5 2.92611e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8696 | 6.8696 | 6.8696 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05299 | 0.05299 | 0.05299 | 0.0 | 0.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.02 Other | | 0.1541 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547420 -2.9712032 -2.9712032 -1.2364386 0.43099492 -0.085424532 -4.0548862 -2.9712032 0 547500 -2.9712103 -2.9712103 -0.11583521 0.004361374 -0.29923073 -0.052636268 -2.9712103 0 547600 -2.9712103 -2.9712103 -0.0097103863 -0.023381255 0.0039817335 -0.0097316375 -2.9712103 0 547700 -2.9712103 -2.9712103 -0.0038256738 -0.00025399389 -0.0061456006 -0.0050774271 -2.9712103 0 547800 -2.9712103 -2.9712103 -0.00081233271 -0.0016412323 -0.001656828 0.00086106214 -2.9712103 0 547900 -2.9712103 -2.9712103 -0.00050558536 -0.0018973731 -0.00061333577 0.00099395277 -2.9712103 0 548000 -2.9712103 -2.9712103 -1.3323354e-05 -1.1032696e-05 -6.3362123e-05 3.4424755e-05 -2.9712103 0 548100 -2.9712103 -2.9712103 -3.2284437e-07 -1.3665859e-06 -7.7338268e-07 1.1714355e-06 -2.9712103 0 548136 -2.9712103 -2.9712103 -4.4653105e-07 -7.2456431e-09 -1.0306561e-06 -3.0169138e-07 -2.9712103 0 Loop time of 4.65028 on 1 procs for 716 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97120316874 -2.97121034612 -2.97121034612 Force two-norm initial, final = 0.00578704 1.5409e-09 Force max component initial, final = 0.00558469 1.41936e-09 Final line search alpha, max atom move = 0.5 7.0968e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5115 | 4.5115 | 4.5115 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035479 | 0.035479 | 0.035479 | 0.0 | 0.76 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.02 Other | | 0.1025 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548136 -2.9717331 -2.9717331 -2.0922828 0.61085133 -0.19534766 -6.692352 -2.9717331 0 548200 -2.9717524 -2.9717524 -0.14257001 0.051486493 0.11203256 -0.59122909 -2.9717524 0 548300 -2.9717529 -2.9717529 -0.013936841 0.026938467 0.019966368 -0.08871536 -2.9717529 0 548400 -2.9717529 -2.9717529 -0.0022645046 0.0047247124 0.00035494506 -0.011873171 -2.9717529 0 548500 -2.9717529 -2.9717529 -0.01038252 -0.031423474 0.0089403876 -0.0086644746 -2.9717529 0 548600 -2.9717529 -2.9717529 -0.003600606 -0.00090477828 -0.0067137407 -0.003183299 -2.9717529 0 548700 -2.9717529 -2.9717529 -6.8899087e-06 -2.0610066e-05 2.5673911e-06 -2.6270515e-06 -2.9717529 0 548800 -2.9717529 -2.9717529 -6.0266876e-07 -1.4557358e-07 -1.2019824e-06 -4.6045032e-07 -2.9717529 0 548900 -2.9717529 -2.9717529 2.9714941e-10 3.0474975e-09 -1.8048221e-09 -3.5122719e-10 -2.9717529 0 549000 -2.9717529 -2.9717529 -1.6188809e-10 -8.5858671e-11 1.7206683e-10 -5.7187242e-10 -2.9717529 0 549007 -2.9717529 -2.9717529 -1.0290411e-10 -2.150213e-10 -1.3067975e-10 3.6988717e-11 -2.9717529 0 Loop time of 5.69245 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 = -2.97173309821 -2.97175294027 -2.97175294027 Force two-norm initial, final = 0.00953801 3.64286e-13 Force max component initial, final = 0.00921623 2.96055e-13 Final line search alpha, max atom move = 1 2.96055e-13 Iterations, force evaluations = 871 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5203 | 5.5203 | 5.5203 | 0.0 | 96.98 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.03 Comm | 0.044275 | 0.044275 | 0.044275 | 0.0 | 0.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.02 Other | | 0.125 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 549007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549007 -2.9724804 -2.9724804 -2.922046 0.75901752 -0.27225921 -9.2528963 -2.9724804 0 549100 -2.9725186 -2.9725186 -0.14619583 -0.1650351 -0.02033804 -0.25321434 -2.9725186 0 549200 -2.9725191 -2.9725191 -0.017947988 -0.0039351668 -0.02254579 -0.027363009 -2.9725191 0 549300 -2.9725191 -2.9725191 -0.0070241424 -0.0059787002 -0.010726409 -0.0043673178 -2.9725191 0 549400 -2.9725191 -2.9725191 0.00051322156 0.0018630844 -0.00056774977 0.00024433008 -2.9725191 0 549500 -2.9725191 -2.9725191 3.9146789e-05 6.9367356e-06 7.3232999e-05 3.7270634e-05 -2.9725191 0 549600 -2.9725191 -2.9725191 3.8423355e-07 4.8454959e-07 9.4718222e-08 5.7343285e-07 -2.9725191 0 549673 -2.9725191 -2.9725191 -1.3503844e-09 -3.0948624e-09 4.5552088e-09 -5.5114995e-09 -2.9725191 0 Loop time of 4.40756 on 1 procs for 666 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 = -2.97248038493 -2.97251911029 -2.97251911029 Force two-norm initial, final = 0.0131787 1.08045e-11 Force max component initial, final = 0.0127402 7.58867e-12 Final line search alpha, max atom move = 1 7.58867e-12 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2757 | 4.2757 | 4.2757 | 0.0 | 97.01 Neigh | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.05 Comm | 0.033268 | 0.033268 | 0.033268 | 0.0 | 0.75 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.02 Other | | 0.09566 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 549673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549673 -2.9734542 -2.9734542 -3.7102953 0.95678979 -0.36731791 -11.720358 -2.9734542 0 549700 -2.9735136 -2.9735136 -0.79394869 0.092857713 -1.4545896 -1.0201142 -2.9735136 0 549800 -2.9735179 -2.9735179 0.14293988 0.064941185 0.23590987 0.1279686 -2.9735179 0 549900 -2.9735179 -2.9735179 -0.022240064 0.011436818 -0.042428889 -0.035728122 -2.9735179 0 550000 -2.9735179 -2.9735179 -0.0039600115 -0.0037058792 -0.0046690838 -0.0035050714 -2.9735179 0 550100 -2.9735179 -2.9735179 0.00010671374 0.0011529919 0.0011166123 -0.001949463 -2.9735179 0 550200 -2.9735179 -2.9735179 -6.5091275e-05 -8.6160909e-05 -7.5256674e-05 -3.3856244e-05 -2.9735179 0 550300 -2.9735179 -2.9735179 6.9638078e-06 2.8860913e-06 2.1052043e-06 1.5900128e-05 -2.9735179 0 550379 -2.9735179 -2.9735179 2.0270285e-10 -1.2644583e-08 8.6050922e-09 4.6475989e-09 -2.9735179 0 Loop time of 4.74252 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97345419397 -2.97351793871 -2.97351793871 Force two-norm initial, final = 0.0166977 1.39926e-09 Force max component initial, final = 0.0161336 2.79668e-10 Final line search alpha, max atom move = 0.5 1.39834e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.601 | 4.601 | 4.601 | 0.0 | 97.02 Neigh | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.04 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 0.75 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.02 Other | | 0.1031 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 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 : 550379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550379 -2.9746631 -2.9746631 -4.4513074 1.0862782 -0.37002919 -14.070171 -2.9746631 0 550400 -2.9747487 -2.9747487 0.98418472 1.847997 -0.66827255 1.7728297 -2.9747487 0 550500 -2.9747568 -2.9747568 0.084980875 -0.018631898 -0.10130728 0.3748818 -2.9747568 0 550600 -2.9747572 -2.9747572 0.029299831 -0.074272659 0.03340421 0.12876794 -2.9747572 0 550700 -2.9747573 -2.9747573 0.030074626 -0.034920986 0.035071344 0.090073521 -2.9747573 0 550800 -2.9747573 -2.9747573 -0.016522038 -0.0055388311 -0.026585545 -0.017441739 -2.9747573 0 550900 -2.9747573 -2.9747573 0.0033577962 -0.0058988255 0.0038531087 0.012119105 -2.9747573 0 551000 -2.9747573 -2.9747573 -0.00078527001 -0.0072872291 0.0061317576 -0.0012003385 -2.9747573 0 551100 -2.9747573 -2.9747573 9.2997458e-05 0.0002116862 0.00035039732 -0.00028309115 -2.9747573 0 551200 -2.9747573 -2.9747573 -2.3256059e-05 5.1694663e-05 -0.00013110982 9.6469819e-06 -2.9747573 0 551300 -2.9747573 -2.9747573 7.7980412e-08 3.3700735e-07 9.1600101e-08 -1.9466621e-07 -2.9747573 0 551400 -2.9747573 -2.9747573 -1.2985581e-09 -3.145027e-09 9.2229309e-11 -8.428765e-10 -2.9747573 0 551452 -2.9747573 -2.9747573 -2.7603815e-09 -1.868971e-09 -4.4310186e-09 -1.9811549e-09 -2.9747573 0 Loop time of 7.1427 on 1 procs for 1073 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 = -2.97466309073 -2.97475729231 -2.97475729231 Force two-norm initial, final = 0.0200423 7.21132e-12 Force max component initial, final = 0.0193621 6.0955e-12 Final line search alpha, max atom move = 1 6.0955e-12 Iterations, force evaluations = 1073 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9319 | 6.9319 | 6.9319 | 0.0 | 97.05 Neigh | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.02 Comm | 0.053547 | 0.053547 | 0.053547 | 0.0 | 0.75 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.1541 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551452 -2.9761103 -2.9761103 -5.2897005 0.99991648 -0.44497945 -16.424039 -2.9761103 0 551500 -2.9762332 -2.9762332 0.52523684 1.1738592 -0.31152511 0.71337639 -2.9762332 0 551600 -2.9762401 -2.9762401 0.1431478 0.39214894 -0.047090035 0.084384479 -2.9762401 0 551700 -2.9762404 -2.9762404 0.014020645 -0.030153392 0.01288098 0.059334345 -2.9762404 0 551800 -2.9762405 -2.9762405 -0.010146348 -0.010967367 -0.0023205382 -0.017151138 -2.9762405 0 551900 -2.9762405 -2.9762405 0.0045640736 0.0023533993 0.0080271629 0.0033116585 -2.9762405 0 552000 -2.9762405 -2.9762405 0.00014940303 -0.00012657852 0.00027999447 0.00029479313 -2.9762405 0 552100 -2.9762405 -2.9762405 -9.4704495e-06 -0.00011425869 5.7831311e-05 2.8016027e-05 -2.9762405 0 552159 -2.9762405 -2.9762405 -2.369699e-07 -6.74098e-07 -3.4713055e-07 3.1031886e-07 -2.9762405 0 Loop time of 4.57885 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97611027822 -2.97624051194 -2.97624051194 Force two-norm initial, final = 0.0233671 2.22791e-08 Force max component initial, final = 0.0225927 4.67329e-09 Final line search alpha, max atom move = 0.5 2.33664e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4415 | 4.4415 | 4.4415 | 0.0 | 97.00 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.04 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.1 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552159 -2.9777927 -2.9777927 -6.0146467 0.83376107 -0.45553977 -18.422161 -2.9777927 0 552200 -2.9779525 -2.9779525 0.32534764 0.36866845 0.31815661 0.28921786 -2.9779525 0 552300 -2.9779588 -2.9779588 0.0094970375 -0.083272938 -0.070818164 0.18258221 -2.9779588 0 552400 -2.9779598 -2.9779598 0.046744696 0.10602976 0.081326323 -0.047121998 -2.9779598 0 552500 -2.97796 -2.97796 -0.017892416 -0.084272165 -0.069155206 0.099750121 -2.97796 0 552600 -2.9779603 -2.9779603 0.012003574 -0.0023597786 0.029023687 0.0093468132 -2.9779603 0 552700 -2.9779603 -2.9779603 0.0029953517 0.0015358132 0.0053559923 0.0020942497 -2.9779603 0 552800 -2.9779603 -2.9779603 0.001077231 -0.001301866 0.0026621912 0.0018713679 -2.9779603 0 552900 -2.9779603 -2.9779603 8.4768247e-06 5.1715213e-05 1.1003687e-05 -3.7288425e-05 -2.9779603 0 553000 -2.9779603 -2.9779603 1.7747847e-06 2.4217185e-06 8.257857e-07 2.0768497e-06 -2.9779603 0 553038 -2.9779603 -2.9779603 -2.9981055e-08 2.298569e-07 -8.0857796e-07 4.8877789e-07 -2.9779603 0 Loop time of 5.81561 on 1 procs for 879 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 = -2.97779265844 -2.97796031016 -2.97796031016 Force two-norm initial, final = 0.026195 1.36581e-09 Force max component initial, final = 0.0253301 1.11129e-09 Final line search alpha, max atom move = 1 1.11129e-09 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6397 | 5.6397 | 5.6397 | 0.0 | 96.98 Neigh | 0.0059915 | 0.0059915 | 0.0059915 | 0.0 | 0.10 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 0.75 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.02 Other | | 0.1254 | | | 2.16 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: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553038 -2.979685 -2.979685 -6.6509764 0.62383032 -0.47002781 -20.106732 -2.979685 0 553100 -2.979876 -2.979876 -0.6330761 -0.99277033 -0.49930521 -0.40715275 -2.979876 0 553200 -2.9798865 -2.9798865 0.23776187 -0.037426168 0.2700757 0.48063609 -2.9798865 0 553300 -2.9798873 -2.9798873 0.14070765 0.030730412 0.17415331 0.21723924 -2.9798873 0 553400 -2.9798876 -2.9798876 0.017485743 -0.062429269 0.0066630934 0.1082234 -2.9798876 0 553500 -2.9798876 -2.9798876 -0.032857283 -0.041791543 -0.027292747 -0.029487559 -2.9798876 0 553600 -2.9798876 -2.9798876 0.0010949428 0.0059943944 0.00080912642 -0.0035186925 -2.9798876 0 553700 -2.9798876 -2.9798876 0.00054772336 6.611749e-05 0.00059889599 0.0009781566 -2.9798876 0 553800 -2.9798876 -2.9798876 -1.3747921e-05 -3.1089098e-05 6.3379461e-07 -1.0788459e-05 -2.9798876 0 553900 -2.9798876 -2.9798876 -1.8447435e-06 -4.1868621e-06 3.9328601e-07 -1.7406546e-06 -2.9798876 0 554000 -2.9798876 -2.9798876 -1.0204082e-07 -1.7661105e-07 -1.25978e-08 -1.169136e-07 -2.9798876 0 554093 -2.9798876 -2.9798876 -1.3941006e-09 -6.1323572e-09 1.6196195e-09 3.3043598e-10 -2.9798876 0 Loop time of 7.09599 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97968496813 -2.97988762595 -2.97988762595 Force two-norm initial, final = 0.0285723 2.12198e-11 Force max component initial, final = 0.0276327 8.42232e-12 Final line search alpha, max atom move = 0.5 4.21116e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.882 | 6.882 | 6.882 | 0.0 | 96.98 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.06 Comm | 0.053483 | 0.053483 | 0.053483 | 0.0 | 0.75 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.02 Other | | 0.1551 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554093 -2.9817294 -2.9817294 -6.8954652 0.30623578 -0.23479256 -20.757839 -2.9817294 0 554100 -2.9818801 -2.9818801 3.8506416 6.48278 -1.7434701 6.8126149 -2.9818801 0 554200 -2.9819446 -2.9819446 -0.83811912 -0.22125043 -0.93501203 -1.3580949 -2.9819446 0 554300 -2.9819498 -2.9819498 -0.17586292 -0.28021033 -0.16736292 -0.080015505 -2.9819498 0 554400 -2.9819508 -2.9819508 -0.090409743 -0.011810538 -0.070439116 -0.18897957 -2.9819508 0 554500 -2.9819511 -2.9819511 -0.0038304956 -0.0012138374 -0.0066388005 -0.0036388489 -2.9819511 0 554600 -2.9819511 -2.9819511 0.0016136583 0.00053824724 0.0035351577 0.00076756992 -2.9819511 0 554700 -2.9819511 -2.9819511 -0.00074249081 -0.0013474895 7.1296293e-06 -0.00088711253 -2.9819511 0 554800 -2.9819511 -2.9819511 -0.00012201739 -0.00012219913 -0.00012203267 -0.00012182038 -2.9819511 0 554804 -2.9819511 -2.9819511 1.9095014e-06 1.6397169e-05 1.6734726e-05 -2.740339e-05 -2.9819511 0 Loop time of 4.81858 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98172937482 -2.9819510737 -2.9819510737 Force two-norm initial, final = 0.0295023 1.01335e-07 Force max component initial, final = 0.0285122 3.76426e-08 Final line search alpha, max atom move = 0.5 1.88213e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6724 | 4.6724 | 4.6724 | 0.0 | 96.97 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.09 Comm | 0.03609 | 0.03609 | 0.03609 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.02 Other | | 0.1048 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554804 -2.9837988 -2.9837988 -6.7806746 -0.30751719 0.10198471 -20.136491 -2.9837988 0 554900 -2.9840051 -2.9840051 -0.59814301 -1.6949736 -0.26836744 0.16891202 -2.9840051 0 555000 -2.984012 -2.984012 0.21977679 -0.22865165 0.52244227 0.36553974 -2.984012 0 555100 -2.9840125 -2.9840125 -0.0049325857 -0.099639739 0.062826928 0.022015054 -2.9840125 0 555200 -2.9840126 -2.9840126 -0.012585119 6.4607892e-05 -0.0055410447 -0.032278921 -2.9840126 0 555300 -2.9840126 -2.9840126 -0.0061235772 -0.0077944034 -0.0093503836 -0.0012259445 -2.9840126 0 555400 -2.9840126 -2.9840126 0.00022125792 -0.00087600214 -0.0053033505 0.0068431264 -2.9840126 0 555500 -2.9840126 -2.9840126 0.00020079698 -0.00040355844 0.0025170674 -0.001511118 -2.9840126 0 555600 -2.9840126 -2.9840126 -0.0043695433 -0.0050427429 -0.0031771201 -0.004888767 -2.9840126 0 555700 -2.9840126 -2.9840126 5.3278183e-06 7.0891487e-05 -2.7227482e-05 -2.768055e-05 -2.9840126 0 555796 -2.9840126 -2.9840126 2.1086674e-05 -4.4832588e-06 6.8352825e-05 -6.0954306e-07 -2.9840126 0 Loop time of 6.66869 on 1 procs for 992 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 = -2.98379876994 -2.98401260209 -2.98401260209 Force two-norm initial, final = 0.0286429 1.142e-07 Force max component initial, final = 0.0276438 9.37922e-08 Final line search alpha, max atom move = 1 9.37922e-08 Iterations, force evaluations = 992 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4639 | 6.4639 | 6.4639 | 0.0 | 96.93 Neigh | 0.0082407 | 0.0082407 | 0.0082407 | 0.0 | 0.12 Comm | 0.050095 | 0.050095 | 0.050095 | 0.0 | 0.75 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.02 Other | | 0.1452 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 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 : 555796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555796 -2.985691 -2.985691 -6.1259845 -1.0994105 0.56460106 -17.843144 -2.985691 0 555800 -2.9857988 -2.9857988 -9.6271639 -5.8567291 -11.242697 -11.782066 -2.9857988 0 555900 -2.9858577 -2.9858577 -1.0295121 -0.34908493 -1.0251432 -1.714308 -2.9858577 0 556000 -2.9858591 -2.9858591 -0.057298508 -0.046586169 -0.11787527 -0.007434086 -2.9858591 0 556100 -2.9858591 -2.9858591 -0.010730361 -0.052581949 -0.033523439 0.053914307 -2.9858591 0 556200 -2.9858592 -2.9858592 0.00014282763 -0.0086505921 0.012035235 -0.0029561605 -2.9858592 0 556300 -2.9858592 -2.9858592 0.00050534855 0.00045968522 0.000615443 0.00044091743 -2.9858592 0 556400 -2.9858592 -2.9858592 8.2099197e-07 2.8663249e-06 -4.4506738e-07 4.1718446e-08 -2.9858592 0 556448 -2.9858592 -2.9858592 -4.5410961e-07 -9.6916214e-07 1.0712802e-07 -5.0029472e-07 -2.9858592 0 Loop time of 4.38123 on 1 procs for 652 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9856909731 -2.98585915341 -2.98585915341 Force two-norm initial, final = 0.0254435 1.71048e-09 Force max component initial, final = 0.0244829 1.3291e-09 Final line search alpha, max atom move = 0.5 6.64549e-10 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2504 | 4.2504 | 4.2504 | 0.0 | 97.01 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.04 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 0.75 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.09546 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556448 -2.9871301 -2.9871301 -4.7308965 -2.0131118 1.18196 -13.361538 -2.9871301 0 556500 -2.9872192 -2.9872192 0.10236164 -0.52253375 0.10793923 0.72167944 -2.9872192 0 556600 -2.9872213 -2.9872213 0.0057732233 0.015080273 0.0009216174 0.0013177799 -2.9872213 0 556700 -2.9872214 -2.9872214 0.0049962772 -0.015468343 0.0098730702 0.020584104 -2.9872214 0 556800 -2.9872214 -2.9872214 -0.00030962202 -8.0993537e-05 -0.0001194609 -0.00072841161 -2.9872214 0 556810 -2.9872214 -2.9872214 6.9847399e-06 3.9925775e-05 3.8437033e-05 -5.7408589e-05 -2.9872214 0 Loop time of 2.37615 on 1 procs for 362 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98713011564 -2.98722135073 -2.98722135073 Force two-norm initial, final = 0.01927 1.48822e-07 Force max component initial, final = 0.0183256 7.87426e-08 Final line search alpha, max atom move = 0.5 3.93713e-08 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 96.97 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.08 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 0.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Other | | 0.05174 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556810 -2.9878454 -2.9878454 -2.2976656 -2.7102959 2.1041272 -6.2868282 -2.9878454 0 556900 -2.9878656 -2.9878656 -0.059922316 -0.13640959 0.059070982 -0.10242834 -2.9878656 0 557000 -2.9878656 -2.9878656 -0.0024462315 -0.0059836919 -0.000374448 -0.00098055453 -2.9878656 0 557100 -2.9878656 -2.9878656 -0.00033082364 -0.00011800127 -0.00063438047 -0.00024008919 -2.9878656 0 557169 -2.9878656 -2.9878656 1.4051324e-05 7.4251229e-05 -9.5538834e-06 -2.2543375e-05 -2.9878656 0 Loop time of 2.45899 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98784536918 -2.98786557791 -2.98786557791 Force two-norm initial, final = 0.0101137 1.16055e-07 Force max component initial, final = 0.00861977 1.01796e-07 Final line search alpha, max atom move = 0.5 5.08982e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3846 | 2.3846 | 2.3846 | 0.0 | 96.98 Neigh | 0.002295 | 0.002295 | 0.002295 | 0.0 | 0.09 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 0.75 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Other | | 0.05321 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557169 -2.9877212 -2.9877212 0.35837352 -3.4045411 2.9772597 1.502402 -2.9877212 0 557200 -2.9877229 -2.9877229 -0.064882257 -0.11611671 -0.09243347 0.013903412 -2.9877229 0 557300 -2.987723 -2.987723 -0.017782058 -0.036190144 0.015274403 -0.032430434 -2.987723 0 557400 -2.987723 -2.987723 -0.00010033686 0.0023401561 -0.0030007923 0.00035962563 -2.987723 0 557500 -2.987723 -2.987723 6.394106e-05 -7.0479131e-05 0.00036599709 -0.00010369478 -2.987723 0 557535 -2.987723 -2.987723 4.8734199e-06 9.38964e-06 5.207773e-06 2.2846674e-08 -2.987723 0 Loop time of 2.44166 on 1 procs for 366 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98772118635 -2.98772301165 -2.98772301165 Force two-norm initial, final = 0.00656147 1.76078e-07 Force max component initial, final = 0.00466723 4.35263e-08 Final line search alpha, max atom move = 0.5 2.17631e-08 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3702 | 2.3702 | 2.3702 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.75 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Other | | 0.05282 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557535 -2.9868995 -2.9868995 2.9815321 -3.3726731 3.5983668 8.7189026 -2.9868995 0 557600 -2.9869332 -2.9869332 -0.068793465 0.083455526 -0.021696614 -0.26813931 -2.9869332 0 557700 -2.9869342 -2.9869342 -0.15379644 -0.15218014 -0.19506473 -0.11414445 -2.9869342 0 557800 -2.9869342 -2.9869342 -0.0075396427 -0.014955005 -0.026154895 0.018490972 -2.9869342 0 557900 -2.9869342 -2.9869342 -0.0039133099 0.00067194839 0.00046403981 -0.012875918 -2.9869342 0 558000 -2.9869342 -2.9869342 -0.0034008268 -0.0010657646 -0.0023658412 -0.0067708747 -2.9869342 0 558100 -2.9869342 -2.9869342 -5.8785199e-05 -4.6124462e-05 -3.583591e-05 -9.4395225e-05 -2.9869342 0 558200 -2.9869342 -2.9869342 -7.0730669e-07 -4.1090885e-07 -4.1780041e-07 -1.2932108e-06 -2.9869342 0 558239 -2.9869342 -2.9869342 -2.5610553e-07 -1.7449028e-07 -1.7302747e-07 -4.2079885e-07 -2.9869342 0 Loop time of 4.70312 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98689950563 -2.98693424865 -2.98693424865 Force two-norm initial, final = 0.0141221 9.97823e-10 Force max component initial, final = 0.0119529 5.76848e-10 Final line search alpha, max atom move = 0.5 2.88424e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5625 | 4.5625 | 4.5625 | 0.0 | 97.01 Neigh | 0.0038691 | 0.0038691 | 0.0038691 | 0.0 | 0.08 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 0.73 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.03 Other | | 0.101 | | | 2.15 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: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 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 : 558239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558239 -2.9856746 -2.9856746 4.4563002 -3.465152 3.765967 13.068085 -2.9856746 0 558300 -2.9857491 -2.9857491 -0.017337823 0.056897561 0.09416935 -0.20308038 -2.9857491 0 558400 -2.9857511 -2.9857511 -0.0027461324 -0.016071484 -0.013743233 0.021576319 -2.9857511 0 558500 -2.9857511 -2.9857511 0.013209384 0.035328283 0.016464841 -0.012164971 -2.9857511 0 558600 -2.9857511 -2.9857511 -6.0748107e-06 3.0089955e-05 4.2620857e-05 -9.0935244e-05 -2.9857511 0 558621 -2.9857511 -2.9857511 -6.0940426e-05 -0.0002514847 -0.00020744112 0.00027610454 -2.9857511 0 Loop time of 2.54538 on 1 procs for 382 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 = -2.98567464242 -2.98575110297 -2.98575110297 Force two-norm initial, final = 0.0198865 5.90458e-07 Force max component initial, final = 0.0179184 3.78557e-07 Final line search alpha, max atom move = 1 3.78557e-07 Iterations, force evaluations = 382 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.462 | 2.462 | 2.462 | 0.0 | 96.72 Neigh | 0.0071511 | 0.0071511 | 0.0071511 | 0.0 | 0.28 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.02 Other | | 0.05627 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558621 -2.9843188 -2.9843188 5.2979805 -3.0035536 3.6025025 15.294993 -2.9843188 0 558700 -2.9844159 -2.9844159 -0.046453886 0.27618468 0.1594397 -0.57498604 -2.9844159 0 558800 -2.9844177 -2.9844177 -0.013819234 -0.050623835 0.064169213 -0.055003082 -2.9844177 0 558900 -2.9844177 -2.9844177 -0.032781608 0.020613961 -0.056861641 -0.062097144 -2.9844177 0 559000 -2.9844177 -2.9844177 -0.00089997538 0.0023889128 -0.0057108612 0.00062202227 -2.9844177 0 559100 -2.9844177 -2.9844177 -0.0016921617 -0.0034219145 -0.00067619972 -0.00097837087 -2.9844177 0 559200 -2.9844177 -2.9844177 -5.5976098e-05 -0.0001219091 -2.7480329e-05 -1.8538862e-05 -2.9844177 0 559300 -2.9844177 -2.9844177 -5.5265083e-07 -4.566423e-07 -6.4182451e-07 -5.5948567e-07 -2.9844177 0 559400 -2.9844177 -2.9844177 1.871219e-08 1.8636828e-07 4.1992424e-08 -1.7222414e-07 -2.9844177 0 559500 -2.9844177 -2.9844177 6.2916244e-10 -3.5487747e-09 3.3030011e-10 5.1059619e-09 -2.9844177 0 559501 -2.9844177 -2.9844177 1.8301268e-09 1.9727733e-09 2.3052762e-09 1.2123308e-09 -2.9844177 0 Loop time of 5.87285 on 1 procs for 880 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 = -2.98431882371 -2.98441773902 -2.98441773902 Force two-norm initial, final = 0.0226767 4.53953e-12 Force max component initial, final = 0.0209775 3.16248e-12 Final line search alpha, max atom move = 1 3.16248e-12 Iterations, force evaluations = 880 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.695 | 5.695 | 5.695 | 0.0 | 96.97 Neigh | 0.0039177 | 0.0039177 | 0.0039177 | 0.0 | 0.07 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 0.77 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.1273 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559501 -2.9830179 -2.9830179 5.0954003 -2.7840351 3.1722166 14.898019 -2.9830179 0 559600 -2.9831112 -2.9831112 0.080319033 0.036016763 0.31458345 -0.10964312 -2.9831112 0 559700 -2.9831125 -2.9831125 0.01989868 0.089931368 -0.022759965 -0.0074753636 -2.9831125 0 559800 -2.9831126 -2.9831126 0.020305709 -0.024511773 0.0032227867 0.082206112 -2.9831126 0 559900 -2.9831126 -2.9831126 0.0017043754 0.014519724 -0.014252527 0.0048459287 -2.9831126 0 560000 -2.9831126 -2.9831126 -3.5445868e-05 -0.00070076129 0.00042718059 0.00016724309 -2.9831126 0 560100 -2.9831126 -2.9831126 -1.4322784e-06 1.035478e-05 -3.9270077e-06 -1.0724607e-05 -2.9831126 0 560200 -2.9831126 -2.9831126 6.2482043e-08 -3.4405788e-08 1.7519435e-08 2.0433248e-07 -2.9831126 0 560207 -2.9831126 -2.9831126 1.5704443e-10 -1.2154097e-10 -1.3568171e-09 1.9494914e-09 -2.9831126 0 Loop time of 4.72282 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98301794435 -2.98311258757 -2.98311258757 Force two-norm initial, final = 0.0219735 1.46441e-10 Force max component initial, final = 0.0204396 2.58453e-11 Final line search alpha, max atom move = 0.5 1.29227e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5793 | 4.5793 | 4.5793 | 0.0 | 96.96 Neigh | 0.0041964 | 0.0041964 | 0.0041964 | 0.0 | 0.09 Comm | 0.035815 | 0.035815 | 0.035815 | 0.0 | 0.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560207 -2.9818689 -2.9818689 4.6113402 -2.2728616 2.6777022 13.42918 -2.9818689 0 560300 -2.9819446 -2.9819446 -0.10973352 -0.28864936 -0.12939795 0.088846759 -2.9819446 0 560400 -2.9819454 -2.9819454 -0.0023320576 0.029208205 0.015857874 -0.052062252 -2.9819454 0 560500 -2.9819454 -2.9819454 0.0099389497 0.0044266342 0.0065930768 0.018797138 -2.9819454 0 560600 -2.9819454 -2.9819454 0.00042622414 0.00091372743 0.0012821363 -0.00091719134 -2.9819454 0 560700 -2.9819454 -2.9819454 3.6288358e-06 6.072567e-05 9.4610435e-05 -0.0001444496 -2.9819454 0 560800 -2.9819454 -2.9819454 -1.3104733e-05 -8.0078589e-06 -1.1021341e-05 -2.0284998e-05 -2.9819454 0 560900 -2.9819454 -2.9819454 -8.178365e-08 -1.5724295e-07 -1.4096833e-07 5.2860326e-08 -2.9819454 0 560906 -2.9819454 -2.9819454 9.2541365e-08 8.3238476e-08 7.3309725e-08 1.210759e-07 -2.9819454 0 Loop time of 4.52067 on 1 procs for 699 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 = -2.98186889211 -2.98194538853 -2.98194538853 Force two-norm initial, final = 0.0196993 2.54908e-10 Force max component initial, final = 0.0184303 1.6616e-10 Final line search alpha, max atom move = 1 1.6616e-10 Iterations, force evaluations = 699 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3834 | 4.3834 | 4.3834 | 0.0 | 96.96 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 0.09 Comm | 0.034164 | 0.034164 | 0.034164 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.09826 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560906 -2.9809251 -2.9809251 3.8620277 -1.8089721 2.1515288 11.243526 -2.9809251 0 561000 -2.9809761 -2.9809761 -0.22161432 -0.3095119 -0.14486769 -0.21046336 -2.9809761 0 561100 -2.9809776 -2.9809776 -0.12960693 -0.10924416 -0.102641 -0.17693565 -2.9809776 0 561200 -2.9809781 -2.9809781 -0.12691346 -0.15200025 -0.16725513 -0.061485 -2.9809781 0 561300 -2.9809783 -2.9809783 0.010450725 0.0060988265 0.013666882 0.011586468 -2.9809783 0 561400 -2.9809783 -2.9809783 0.00012247316 5.9515879e-05 0.00014522435 0.00016267926 -2.9809783 0 561489 -2.9809783 -2.9809783 2.9806385e-06 5.2231422e-07 7.0663484e-07 7.7129665e-06 -2.9809783 0 Loop time of 3.899 on 1 procs for 583 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 = -2.98092510703 -2.98097832811 -2.98097832811 Force two-norm initial, final = 0.0164402 1.25247e-08 Force max component initial, final = 0.0154353 1.05882e-08 Final line search alpha, max atom move = 1 1.05882e-08 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7806 | 3.7806 | 3.7806 | 0.0 | 96.96 Neigh | 0.0034893 | 0.0034893 | 0.0034893 | 0.0 | 0.09 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 0.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.02 Other | | 0.08413 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561489 -2.9802101 -2.9802101 2.928587 -1.3356082 1.5945596 8.5268095 -2.9802101 0 561500 -2.980235 -2.980235 -0.16620741 -0.027077451 -0.28969383 -0.18185095 -2.980235 0 561600 -2.9802409 -2.9802409 0.19797661 0.22909995 0.16994436 0.19488551 -2.9802409 0 561700 -2.9802411 -2.9802411 0.02316262 0.079208204 0.039260072 -0.048980416 -2.9802411 0 561800 -2.9802411 -2.9802411 -0.012302774 0.010787757 0.0028817426 -0.050577823 -2.9802411 0 561900 -2.9802411 -2.9802411 -0.0035002351 -0.0085765323 -0.0036101652 0.0016859922 -2.9802411 0 562000 -2.9802411 -2.9802411 -0.0008737019 0.0015927267 -0.0007024871 -0.0035113453 -2.9802411 0 562100 -2.9802411 -2.9802411 0.0041118 0.0027830745 0.0030257528 0.0065265725 -2.9802411 0 562200 -2.9802411 -2.9802411 -0.00016270345 -6.4866928e-05 -0.0013152315 0.00089198804 -2.9802411 0 562300 -2.9802411 -2.9802411 -7.6119871e-05 2.2601317e-05 -0.00034202129 9.106036e-05 -2.9802411 0 562400 -2.9802411 -2.9802411 -1.5753037e-06 -2.0711137e-05 3.5215769e-05 -1.9230543e-05 -2.9802411 0 562444 -2.9802411 -2.9802411 -4.5007939e-05 -7.313544e-05 3.3320583e-06 -6.5220435e-05 -2.9802411 0 Loop time of 6.38288 on 1 procs for 955 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 = -2.98021007101 -2.98024111149 -2.98024111149 Force two-norm initial, final = 0.0124524 1.35155e-07 Force max component initial, final = 0.0117087 1.0045e-07 Final line search alpha, max atom move = 1 1.0045e-07 Iterations, force evaluations = 955 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1858 | 6.1858 | 6.1858 | 0.0 | 96.91 Neigh | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.07 Comm | 0.050573 | 0.050573 | 0.050573 | 0.0 | 0.79 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.02 Other | | 0.1405 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562444 -2.9797338 -2.9797338 1.8878967 -0.90197124 0.95547823 5.6101831 -2.9797338 0 562500 -2.979747 -2.979747 0.45132363 0.42401787 0.58150613 0.34844688 -2.979747 0 562600 -2.9797476 -2.9797476 -0.037293773 -0.041753379 -0.047433985 -0.022693957 -2.9797476 0 562700 -2.9797476 -2.9797476 0.0037457713 0.0066391202 0.0041978974 0.00040029636 -2.9797476 0 562800 -2.9797476 -2.9797476 -7.9917812e-07 4.2675647e-05 -1.9225247e-05 -2.5847934e-05 -2.9797476 0 562805 -2.9797476 -2.9797476 6.2439211e-05 6.6917872e-05 4.3048702e-05 7.7351058e-05 -2.9797476 0 Loop time of 2.41753 on 1 procs for 361 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97973378343 -2.97974760289 -2.97974760289 Force two-norm initial, final = 0.00818107 2.97931e-07 Force max component initial, final = 0.00770523 1.06236e-07 Final line search alpha, max atom move = 0.5 5.31179e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3441 | 2.3441 | 2.3441 | 0.0 | 96.96 Neigh | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.10 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 0.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Other | | 0.05238 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 562805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562805 -2.9795009 -2.9795009 0.87197469 -0.51833136 0.46242113 2.6718343 -2.9795009 0 562900 -2.9795043 -2.9795043 0.053839913 -0.10151722 0.13513317 0.12790379 -2.9795043 0 563000 -2.9795043 -2.9795043 -0.0043189648 8.8551025e-05 -0.0058156124 -0.0072298331 -2.9795043 0 563100 -2.9795043 -2.9795043 0.00032739298 0.00041995754 0.0021613438 -0.0015991224 -2.9795043 0 563200 -2.9795043 -2.9795043 -3.7164197e-05 0.00016931643 -0.00030828185 2.7472825e-05 -2.9795043 0 563300 -2.9795043 -2.9795043 5.3025792e-06 9.2498619e-06 -9.6589454e-07 7.6237702e-06 -2.9795043 0 563400 -2.9795043 -2.9795043 3.931537e-06 -7.5367038e-07 6.4421523e-06 6.106129e-06 -2.9795043 0 563500 -2.9795043 -2.9795043 5.7996153e-07 8.977481e-07 3.0154412e-07 5.4059237e-07 -2.9795043 0 563518 -2.9795043 -2.9795043 -1.8153006e-09 -1.4161489e-09 -2.0673801e-09 -1.9623728e-09 -2.9795043 0 Loop time of 4.68938 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950092162 -2.97950430042 -2.97950430042 Force two-norm initial, final = 0.00392495 3.11817e-11 Force max component initial, final = 0.00367008 5.74224e-12 Final line search alpha, max atom move = 0.5 2.87112e-12 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.553 | 4.553 | 4.553 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.02 Other | | 0.1013 | | | 2.16 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563518 -2.9795122 -2.9795122 -0.022760702 0.0098769436 -0.010446925 -0.067712123 -2.9795122 0 563600 -2.9795122 -2.9795122 -5.3055121e-05 3.6425609e-05 -2.6455704e-05 -0.00016913527 -2.9795122 0 563700 -2.9795122 -2.9795122 -5.3976446e-05 4.210972e-05 -5.46759e-05 -0.00014936316 -2.9795122 0 563780 -2.9795122 -2.9795122 -4.401175e-07 -1.9915053e-07 1.198592e-07 -1.2410612e-06 -2.9795122 0 Loop time of 1.69415 on 1 procs for 262 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97951224083 -2.97951224252 -2.97951224252 Force two-norm initial, final = 9.74256e-05 2.07536e-09 Force max component initial, final = 9.30165e-05 1.70485e-09 Final line search alpha, max atom move = 0.5 8.52426e-10 Iterations, force evaluations = 262 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6437 | 1.6437 | 1.6437 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 0.80 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Other | | 0.03654 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563780 -2.9797683 -2.9797683 -0.8756098 0.54986036 -0.42767506 -2.7490147 -2.9797683 0 563800 -2.9797715 -2.9797715 0.11560878 0.025882012 0.1667009 0.15424343 -2.9797715 0 563900 -2.9797718 -2.9797718 -0.13666795 -0.056046426 -0.1468873 -0.20707012 -2.9797718 0 564000 -2.9797719 -2.9797719 -0.018185055 -0.013523001 -0.050274311 0.0092421479 -2.9797719 0 564100 -2.9797719 -2.9797719 0.0017770734 0.0014466224 0.0025296537 0.001354944 -2.9797719 0 564200 -2.9797719 -2.9797719 0.0001134938 0.00020810166 -1.8311311e-05 0.00015069105 -2.9797719 0 564248 -2.9797719 -2.9797719 0.00019249295 -0.001130279 0.0015706326 0.00013712528 -2.9797719 0 Loop time of 2.97383 on 1 procs for 468 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 = -2.97976828945 -2.97977188858 -2.97977188858 Force two-norm initial, final = 0.00402905 2.68276e-06 Force max component initial, final = 0.00377633 2.15745e-06 Final line search alpha, max atom move = 1 2.15745e-06 Iterations, force evaluations = 468 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8858 | 2.8858 | 2.8858 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.76 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.01 Other | | 0.06488 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564248 -2.9802685 -2.9802685 -1.8386733 0.91493815 -0.91166021 -5.5192979 -2.9802685 0 564300 -2.980282 -2.980282 0.06183686 -0.30402628 0.11587726 0.37365961 -2.980282 0 564400 -2.9802824 -2.9802824 0.032116529 0.045595216 0.098513919 -0.047759546 -2.9802824 0 564500 -2.9802825 -2.9802825 0.00097449033 0.0054938112 0.0004490092 -0.0030193494 -2.9802825 0 564600 -2.9802825 -2.9802825 0.00028387242 0.0016094983 -0.00051479968 -0.00024308132 -2.9802825 0 564700 -2.9802825 -2.9802825 -0.00032066993 -0.00023399546 -1.5552614e-05 -0.00071246172 -2.9802825 0 564800 -2.9802825 -2.9802825 2.1693628e-05 2.6010401e-05 1.748947e-05 2.1581013e-05 -2.9802825 0 564900 -2.9802825 -2.9802825 -1.5119005e-06 -1.4104873e-06 -1.1229422e-06 -2.0022719e-06 -2.9802825 0 564954 -2.9802825 -2.9802825 -5.3962751e-11 1.2782833e-08 -9.8898702e-09 -3.0548509e-09 -2.9802825 0 Loop time of 4.80859 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98026846962 -2.98028246693 -2.98028246693 Force two-norm initial, final = 0.00804003 1.33466e-10 Force max component initial, final = 0.00758137 2.52039e-11 Final line search alpha, max atom move = 0.5 1.2602e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6635 | 4.6635 | 4.6635 | 0.0 | 96.98 Neigh | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.04 Comm | 0.036267 | 0.036267 | 0.036267 | 0.0 | 0.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1061 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 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 : 564954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564954 -2.981005 -2.981005 -2.7621522 1.2149 -1.4646739 -8.0366826 -2.981005 0 565000 -2.9810333 -2.9810333 0.72069363 0.9705432 0.24886919 0.94266851 -2.9810333 0 565100 -2.9810352 -2.9810352 -0.097490318 -0.13306911 -0.0021901173 -0.15721173 -2.9810352 0 565200 -2.9810353 -2.9810353 0.0039278835 -0.014716261 -0.0052674126 0.031767324 -2.9810353 0 565300 -2.9810353 -2.9810353 0.002634617 0.0057345565 -0.00031188834 0.0024811827 -2.9810353 0 565400 -2.9810353 -2.9810353 5.2224354e-05 -0.00024657259 9.1834604e-05 0.00031141104 -2.9810353 0 565464 -2.9810353 -2.9810353 6.4907657e-06 -1.5976088e-05 -0.00011175968 0.00014720807 -2.9810353 0 Loop time of 3.41106 on 1 procs for 510 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 = -2.9810050388 -2.98103534809 -2.98103534809 Force two-norm initial, final = 0.0117154 2.55791e-07 Force max component initial, final = 0.0110378 2.02182e-07 Final line search alpha, max atom move = 1 2.02182e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3086 | 3.3086 | 3.3086 | 0.0 | 97.00 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.06 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.75 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Other | | 0.07406 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 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 : 565464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565464 -2.9819666 -2.9819666 -3.4935416 1.6707617 -1.907379 -10.244007 -2.9819666 0 565500 -2.9820127 -2.9820127 0.18350558 1.520735 -0.2910396 -0.67917869 -2.9820127 0 565600 -2.9820168 -2.9820168 -0.010957162 0.16044774 -0.10243464 -0.090884584 -2.9820168 0 565700 -2.9820171 -2.9820171 -0.062676317 -0.033376454 -0.065070707 -0.089581791 -2.9820171 0 565800 -2.9820171 -2.9820171 -0.011185558 -0.016481695 0.0058505928 -0.022925573 -2.9820171 0 565900 -2.9820171 -2.9820171 0.00092956714 0.0019199569 0.0019156216 -0.001046877 -2.9820171 0 566000 -2.9820171 -2.9820171 9.01605e-05 0.00019587365 -1.3164217e-05 8.777207e-05 -2.9820171 0 566100 -2.9820171 -2.9820171 -3.2928109e-06 -1.1503312e-06 -4.2668235e-06 -4.4612781e-06 -2.9820171 0 566186 -2.9820171 -2.9820171 -4.044283e-08 -3.864826e-08 7.1259205e-08 -1.5393944e-07 -2.9820171 0 Loop time of 4.78681 on 1 procs for 722 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98196664514 -2.98201712283 -2.98201712283 Force two-norm initial, final = 0.0149722 3.09624e-10 Force max component initial, final = 0.0140666 2.11387e-10 Final line search alpha, max atom move = 0.5 1.05694e-10 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6412 | 4.6412 | 4.6412 | 0.0 | 96.96 Neigh | 0.0042639 | 0.0042639 | 0.0042639 | 0.0 | 0.09 Comm | 0.036026 | 0.036026 | 0.036026 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.1044 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52191 ave 52191 max 52191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52191 Ave neighs/atom = 449.922 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 : 566186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566186 -2.983124 -2.983124 -4.1389865 2.0039418 -2.3660336 -12.054868 -2.983124 0 566200 -2.9831824 -2.9831824 0.1425082 -0.10821826 0.22939002 0.30635284 -2.9831824 0 566300 -2.9831951 -2.9831951 0.26235209 0.31083353 0.37951412 0.096708634 -2.9831951 0 566400 -2.9831954 -2.9831954 0.0070309882 -0.060230772 0.031326934 0.049996803 -2.9831954 0 566500 -2.9831954 -2.9831954 -0.03035192 -0.043188749 -0.011597071 -0.03626994 -2.9831954 0 566600 -2.9831954 -2.9831954 0.011400476 0.059536863 -0.024357611 -0.00097782272 -2.9831954 0 566700 -2.9831954 -2.9831954 -0.0030866656 -0.010380078 -0.0018144072 0.0029344888 -2.9831954 0 566800 -2.9831954 -2.9831954 -0.00038292645 -0.00042809331 -0.0001989312 -0.00052175483 -2.9831954 0 566892 -2.9831954 -2.9831954 -4.0025623e-06 -5.5466157e-06 -3.6833026e-06 -2.7777687e-06 -2.9831954 0 Loop time of 4.69809 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98312399443 -2.98319544314 -2.98319544314 Force two-norm initial, final = 0.0176608 1.80335e-07 Force max component initial, final = 0.0165489 3.47711e-08 Final line search alpha, max atom move = 0.5 1.73856e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5558 | 4.5558 | 4.5558 | 0.0 | 96.97 Neigh | 0.0040157 | 0.0040157 | 0.0040157 | 0.0 | 0.09 Comm | 0.035416 | 0.035416 | 0.035416 | 0.0 | 0.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.02 Other | | 0.102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566892 -2.9844211 -2.9844211 -4.4989199 2.4346633 -2.7591699 -13.172253 -2.9844211 0 566900 -2.9844808 -2.9844808 0.84971977 1.334767 1.3288986 -0.11450622 -2.9844808 0 567000 -2.9845081 -2.9845081 -0.033898317 0.056122537 -0.20271755 0.044900065 -2.9845081 0 567100 -2.9845082 -2.9845082 -0.080533216 -0.11491269 -0.031399353 -0.095287603 -2.9845082 0 567200 -2.9845082 -2.9845082 -0.0057560755 -0.00024617517 -0.0080372155 -0.0089848358 -2.9845082 0 567300 -2.9845082 -2.9845082 -0.00055097437 -8.665891e-05 -0.00012312721 -0.001443137 -2.9845082 0 567369 -2.9845082 -2.9845082 -6.2937472e-05 -5.6053984e-06 -5.4749934e-05 -0.00012845708 -2.9845082 0 Loop time of 3.22018 on 1 procs for 477 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98442107956 -2.98450824187 -2.98450824187 Force two-norm initial, final = 0.0194033 2.36739e-07 Force max component initial, final = 0.0180775 1.76302e-07 Final line search alpha, max atom move = 0.5 8.81512e-08 Iterations, force evaluations = 477 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1222 | 3.1222 | 3.1222 | 0.0 | 96.96 Neigh | 0.0034652 | 0.0034652 | 0.0034652 | 0.0 | 0.11 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 0.75 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.02 Other | | 0.06973 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567369 -2.9857542 -2.9857542 -4.6096084 2.6927926 -3.1276423 -13.393976 -2.9857542 0 567400 -2.9858326 -2.9858326 0.10200626 -1.1055405 1.1251913 0.28636799 -2.9858326 0 567500 -2.9858423 -2.9858423 0.43167957 0.98109936 -0.027804762 0.34174411 -2.9858423 0 567600 -2.9858439 -2.9858439 0.00085853502 -0.16411594 0.11242229 0.054269256 -2.9858439 0 567700 -2.985844 -2.985844 -0.025719417 0.027841844 -0.060255095 -0.044745001 -2.985844 0 567800 -2.9858441 -2.9858441 0.0065426649 0.0047916065 0.011514667 0.0033217214 -2.9858441 0 567900 -2.9858441 -2.9858441 -0.00017179084 0.00068640858 0.0011603255 -0.0023621067 -2.9858441 0 568000 -2.9858441 -2.9858441 -4.5417385e-05 6.4548179e-06 -4.0558419e-05 -0.00010214855 -2.9858441 0 568076 -2.9858441 -2.9858441 4.1419985e-08 -7.665847e-08 2.7550059e-07 -7.4582167e-08 -2.9858441 0 Loop time of 4.68119 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98575423819 -2.98584406424 -2.98584406424 Force two-norm initial, final = 0.0198636 1.04679e-08 Force max component initial, final = 0.0183759 2.20069e-09 Final line search alpha, max atom move = 0.5 1.10035e-09 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5415 | 4.5415 | 4.5415 | 0.0 | 97.02 Neigh | 0.0042369 | 0.0042369 | 0.0042369 | 0.0 | 0.09 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 0.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1002 | | | 2.14 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: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568076 -2.9869487 -2.9869487 -3.9695457 3.0069997 -3.327022 -11.588615 -2.9869487 0 568100 -2.9870089 -2.9870089 -0.85929801 0.0067216719 -0.57558314 -2.0090326 -2.9870089 0 568200 -2.9870177 -2.9870177 -0.12139121 -0.39759755 -0.54567339 0.57909731 -2.9870177 0 568300 -2.9870183 -2.9870183 0.0096084134 0.030315035 -0.024381797 0.022892002 -2.9870183 0 568400 -2.9870183 -2.9870183 -0.00019503565 0.010953307 -0.014868826 0.0033304123 -2.9870183 0 568500 -2.9870183 -2.9870183 0.0070585121 0.010852378 0.0044603549 0.0058628035 -2.9870183 0 568600 -2.9870183 -2.9870183 -0.0017340559 -0.001683956 -0.0029275852 -0.00059062654 -2.9870183 0 568700 -2.9870183 -2.9870183 0.00018286579 0.0011362041 -0.00046879891 -0.00011880778 -2.9870183 0 568800 -2.9870183 -2.9870183 -0.00028486118 -0.00028334766 -0.00020799865 -0.00036323722 -2.9870183 0 568817 -2.9870183 -2.9870183 3.8135246e-07 5.1234523e-05 -2.5963065e-05 -2.4127401e-05 -2.9870183 0 Loop time of 4.86584 on 1 procs for 741 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98694869002 -2.98701827622 -2.98701827622 Force two-norm initial, final = 0.0176033 1.15434e-07 Force max component initial, final = 0.0158939 7.02368e-08 Final line search alpha, max atom move = 0.5 3.51184e-08 Iterations, force evaluations = 741 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7172 | 4.7172 | 4.7172 | 0.0 | 96.95 Neigh | 0.0051141 | 0.0051141 | 0.0051141 | 0.0 | 0.11 Comm | 0.037008 | 0.037008 | 0.037008 | 0.0 | 0.76 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.02 Other | | 0.1055 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568817 -2.9877529 -2.9877529 -2.685915 3.113856 -3.304046 -7.8675549 -2.9877529 0 568900 -2.9877838 -2.9877838 -0.18296826 -0.23866498 0.071478509 -0.38171831 -2.9877838 0 569000 -2.9877841 -2.9877841 0.013094753 0.0055079457 -0.010781905 0.044558217 -2.9877841 0 569100 -2.9877841 -2.9877841 -0.0098561202 0.023091187 -0.018529424 -0.034130124 -2.9877841 0 569200 -2.9877841 -2.9877841 0.0027036687 0.0022887219 0.0013031248 0.0045191592 -2.9877841 0 569221 -2.9877841 -2.9877841 0.0012885171 0.0019516036 0.0016891703 0.00022477754 -2.9877841 0 Loop time of 2.71169 on 1 procs for 404 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 = -2.98775292656 -2.98778408584 -2.98778408584 Force two-norm initial, final = 0.0128004 3.89056e-06 Force max component initial, final = 0.0107875 2.67496e-06 Final line search alpha, max atom move = 1 2.67496e-06 Iterations, force evaluations = 404 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6271 | 2.6271 | 2.6271 | 0.0 | 96.88 Neigh | 0.0043297 | 0.0043297 | 0.0043297 | 0.0 | 0.16 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 0.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Other | | 0.05944 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569221 -2.9878901 -2.9878901 -0.32330659 3.1855735 -2.9131906 -1.2423026 -2.9878901 0 569300 -2.9878915 -2.9878915 -0.010095912 -0.013291135 -0.023648417 0.0066518165 -2.9878915 0 569400 -2.9878915 -2.9878915 0.0062526706 0.010775511 0.0080357103 -5.3209828e-05 -2.9878915 0 569500 -2.9878915 -2.9878915 -6.8672684e-05 -0.0001339074 -0.00010702451 3.4913858e-05 -2.9878915 0 569577 -2.9878915 -2.9878915 5.2845431e-08 -1.8650364e-07 2.0148404e-07 1.435559e-07 -2.9878915 0 Loop time of 2.39958 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98789009813 -2.98789147216 -2.98789147216 Force two-norm initial, final = 0.00617686 5.04521e-09 Force max component initial, final = 0.00436712 9.12525e-10 Final line search alpha, max atom move = 0.5 4.56263e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3291 | 2.3291 | 2.3291 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.75 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.02 Other | | 0.05211 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569577 -2.9871861 -2.9871861 2.6225686 2.9566243 -2.2025366 7.1136181 -2.9871861 0 569600 -2.9872079 -2.9872079 -0.097606207 -0.065568498 -0.14941438 -0.077835745 -2.9872079 0 569700 -2.9872096 -2.9872096 0.018326286 0.015418364 0.0042251339 0.03533536 -2.9872096 0 569800 -2.9872096 -2.9872096 -0.013447457 -0.013736997 -0.01703572 -0.0095696544 -2.9872096 0 569900 -2.9872096 -2.9872096 0.0026245844 0.0040317863 0.0038479343 -5.9674919e-06 -2.9872096 0 569952 -2.9872096 -2.9872096 -2.0320518e-05 -1.6044354e-05 -2.2999344e-05 -2.1917855e-05 -2.9872096 0 Loop time of 2.48776 on 1 procs for 375 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9871860689 -2.98720958072 -2.98720958072 Force two-norm initial, final = 0.0113148 2.02261e-07 Force max component initial, final = 0.0097519 3.64746e-08 Final line search alpha, max atom move = 0.5 1.82373e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4121 | 2.4121 | 2.4121 | 0.0 | 96.96 Neigh | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.08 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 0.76 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.05421 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569952 -2.9857121 -2.9857121 5.4850981 2.305086 -1.3344597 15.484668 -2.9857121 0 570000 -2.9858133 -2.9858133 -0.14438701 -0.2172416 -0.11663849 -0.099280932 -2.9858133 0 570100 -2.9858161 -2.9858161 -0.068480115 -0.043562988 -0.14457715 -0.017300204 -2.9858161 0 570200 -2.9858161 -2.9858161 -0.032065273 0.0072220235 -0.049227309 -0.054190535 -2.9858161 0 570300 -2.9858161 -2.9858161 7.9351939e-05 0.00064618721 0.00012828793 -0.00053641932 -2.9858161 0 570306 -2.9858161 -2.9858161 2.3881789e-05 4.8259382e-05 -0.00014186982 0.00016525581 -2.9858161 0 Loop time of 2.37887 on 1 procs for 354 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98571212166 -2.98581607837 -2.98581607837 Force two-norm initial, final = 0.0223309 3.42442e-07 Force max component initial, final = 0.0212309 2.26564e-07 Final line search alpha, max atom move = 0.5 1.13282e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3018 | 2.3018 | 2.3018 | 0.0 | 96.76 Neigh | 0.0055661 | 0.0055661 | 0.0055661 | 0.0 | 0.23 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.76 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Other | | 0.05295 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570306 -2.9837538 -2.9837538 7.4450477 1.3987703 -0.61505942 21.551432 -2.9837538 0 570400 -2.9839476 -2.9839476 0.27190573 0.22684133 0.22240409 0.36647178 -2.9839476 0 570500 -2.9839481 -2.9839481 -0.038072163 0.024864162 0.022599584 -0.16168023 -2.9839481 0 570600 -2.9839481 -2.9839481 0.0012646852 -0.0047013983 -0.0055225296 0.014017984 -2.9839481 0 570700 -2.9839481 -2.9839481 -0.0010084928 -4.5488383e-05 -0.0023358612 -0.00064412868 -2.9839481 0 570800 -2.9839481 -2.9839481 1.9810601e-05 3.7524895e-05 1.896238e-05 2.9445276e-06 -2.9839481 0 570900 -2.9839481 -2.9839481 -5.6447523e-07 -6.7967474e-07 -3.7357165e-07 -6.401793e-07 -2.9839481 0 570919 -2.9839481 -2.9839481 2.9100579e-07 1.6948658e-07 3.5372836e-07 3.4980245e-07 -2.9839481 0 Loop time of 4.04081 on 1 procs for 613 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 = -2.98375379481 -2.98394813578 -2.98394813578 Force two-norm initial, final = 0.0307452 7.26808e-10 Force max component initial, final = 0.0295585 4.85361e-10 Final line search alpha, max atom move = 1 4.85361e-10 Iterations, force evaluations = 613 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9159 | 3.9159 | 3.9159 | 0.0 | 96.91 Neigh | 0.005239 | 0.005239 | 0.005239 | 0.0 | 0.13 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 0.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.08816 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570919 -2.9816278 -2.9816278 8.4238318 0.48031118 -0.12040562 24.91159 -2.9816278 0 571000 -2.9818761 -2.9818761 -0.15998172 0.36873241 0.10253757 -0.95121513 -2.9818761 0 571100 -2.9818771 -2.9818771 0.0029566838 0.030349438 -0.069502929 0.048023542 -2.9818771 0 571200 -2.9818772 -2.9818772 -0.0053397955 -0.014157003 -0.015611126 0.013748742 -2.9818772 0 571300 -2.9818772 -2.9818772 0.0093163447 0.0017021997 0.011047669 0.015199165 -2.9818772 0 571400 -2.9818772 -2.9818772 0.00091776234 0.0013678537 0.0016692346 -0.00028380127 -2.9818772 0 571500 -2.9818772 -2.9818772 5.6068866e-07 1.9019853e-06 9.028222e-07 -1.1227415e-06 -2.9818772 0 571600 -2.9818772 -2.9818772 -3.3801791e-07 1.7870687e-06 -1.1317066e-06 -1.6694158e-06 -2.9818772 0 571700 -2.9818772 -2.9818772 6.5932315e-08 9.3451854e-08 6.1271653e-08 4.3073436e-08 -2.9818772 0 571709 -2.9818772 -2.9818772 -6.9926454e-08 -1.6433594e-07 -7.1581266e-08 2.6137848e-08 -2.9818772 0 Loop time of 5.23702 on 1 procs for 790 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 = -2.98162782863 -2.98187717717 -2.98187717717 Force two-norm initial, final = 0.0354423 2.5043e-10 Force max component initial, final = 0.0341823 2.25636e-10 Final line search alpha, max atom move = 1 2.25636e-10 Iterations, force evaluations = 790 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0768 | 5.0768 | 5.0768 | 0.0 | 96.94 Neigh | 0.0061488 | 0.0061488 | 0.0061488 | 0.0 | 0.12 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 0.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.1131 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571709 -2.9795569 -2.9795569 8.4414239 -0.49357841 0.33882198 25.479028 -2.9795569 0 571800 -2.97981 -2.97981 -0.24048276 -0.11441588 -0.058086585 -0.54894583 -2.97981 0 571900 -2.9798124 -2.9798124 -0.0013905052 0.051434473 0.04214918 -0.097755168 -2.9798124 0 572000 -2.9798125 -2.9798125 0.0059115591 0.016526133 0.026612051 -0.025403506 -2.9798125 0 572100 -2.9798125 -2.9798125 0.0082757622 0.0034914927 0.0072077107 0.014128083 -2.9798125 0 572200 -2.9798125 -2.9798125 0.0013185411 0.00030413678 0.00058785843 0.0030636281 -2.9798125 0 572300 -2.9798125 -2.9798125 3.9621686e-05 1.0810858e-05 -3.2861947e-05 0.00014091615 -2.9798125 0 572400 -2.9798125 -2.9798125 1.4661082e-06 2.6767197e-06 -5.8914636e-06 7.6130686e-06 -2.9798125 0 572413 -2.9798125 -2.9798125 2.3476246e-07 1.6395106e-06 -9.7793543e-07 4.2712248e-08 -2.9798125 0 Loop time of 4.65787 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97955686127 -2.97981254023 -2.97981254023 Force two-norm initial, final = 0.0362446 4.33826e-09 Force max component initial, final = 0.034979 2.2523e-09 Final line search alpha, max atom move = 0.5 1.12615e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5137 | 4.5137 | 4.5137 | 0.0 | 96.90 Neigh | 0.0062382 | 0.0062382 | 0.0062382 | 0.0 | 0.13 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.02 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572413 -2.9776583 -2.9776583 8.0390152 -0.90318891 0.49955567 24.520679 -2.9776583 0 572500 -2.9778844 -2.9778844 -0.34292306 -0.37579954 -0.74250636 0.089536703 -2.9778844 0 572600 -2.977889 -2.977889 0.039339694 0.12264501 -0.078683667 0.074057743 -2.977889 0 572700 -2.9778892 -2.9778892 -0.044804629 0.039010984 -0.089560941 -0.083863929 -2.9778892 0 572800 -2.9778892 -2.9778892 0.0051980068 0.0075246893 0.0032240534 0.0048452778 -2.9778892 0 572900 -2.9778892 -2.9778892 -0.00052037798 0.0009673345 -0.00019861495 -0.0023298535 -2.9778892 0 573000 -2.9778892 -2.9778892 -9.2907457e-05 -0.00035631603 -9.4916841e-05 0.0001725105 -2.9778892 0 573100 -2.9778892 -2.9778892 4.0156768e-05 -5.6837366e-05 0.00015343519 2.3872483e-05 -2.9778892 0 573200 -2.9778892 -2.9778892 -2.5229542e-05 -2.6118627e-05 -1.2215481e-05 -3.7354517e-05 -2.9778892 0 573300 -2.9778892 -2.9778892 1.0843272e-05 2.5675926e-06 1.2901892e-05 1.7060332e-05 -2.9778892 0 573400 -2.9778892 -2.9778892 -2.0935194e-07 -3.7452316e-08 -1.417637e-07 -4.4883981e-07 -2.9778892 0 573477 -2.9778892 -2.9778892 2.8400992e-08 -7.3408647e-08 7.4596006e-08 8.4015616e-08 -2.9778892 0 Loop time of 7.15117 on 1 procs for 1064 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97765826115 -2.97788920432 -2.97788920432 Force two-norm initial, final = 0.0348677 1.94628e-10 Force max component initial, final = 0.0336815 1.15399e-10 Final line search alpha, max atom move = 0.5 5.76994e-11 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9369 | 6.9369 | 6.9369 | 0.0 | 97.00 Neigh | 0.0073981 | 0.0073981 | 0.0073981 | 0.0 | 0.10 Comm | 0.05237 | 0.05237 | 0.05237 | 0.0 | 0.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.1532 | | | 2.14 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 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 : 573477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573477 -2.9773432 -2.9773432 2.0657399 0.48823331 -0.64503571 6.3540222 -2.9773432 0 573500 -2.977359 -2.977359 -0.17151162 -0.83250589 0.23638418 0.08158684 -2.977359 0 573600 -2.9773601 -2.9773601 0.050637242 0.15578833 0.0015106523 -0.0053872575 -2.9773601 0 573700 -2.9773603 -2.9773603 0.025116393 0.0075218269 0.041830753 0.0259966 -2.9773603 0 573800 -2.9773603 -2.9773603 0.014617089 0.0091080297 0.0081275391 0.026615697 -2.9773603 0 573900 -2.9773603 -2.9773603 0.0015738838 -0.00094087402 0.0026075095 0.0030550159 -2.9773603 0 574000 -2.9773603 -2.9773603 0.0001735014 -1.5077894e-05 0.00039840762 0.00013717448 -2.9773603 0 574100 -2.9773603 -2.9773603 1.3067081e-05 -3.5252259e-06 2.0657216e-05 2.2069253e-05 -2.9773603 0 574182 -2.9773603 -2.9773603 -1.0839485e-07 1.475803e-06 -3.3354215e-06 1.5344339e-06 -2.9773603 0 Loop time of 4.59214 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97734319798 -2.97736026479 -2.97736026479 Force two-norm initial, final = 0.00909539 5.89958e-09 Force max component initial, final = 0.00873248 4.5847e-09 Final line search alpha, max atom move = 0.5 2.29235e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4557 | 4.4557 | 4.4557 | 0.0 | 97.03 Neigh | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.05 Comm | 0.033866 | 0.033866 | 0.033866 | 0.0 | 0.74 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.09927 | | | 2.16 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 574182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574182 -2.9754514 -2.9754514 7.3233296 -0.92362759 0.40171324 22.491903 -2.9754514 0 574200 -2.9756209 -2.9756209 -1.474863 0.19792889 -2.8744367 -1.748081 -2.9756209 0 574300 -2.9756443 -2.9756443 -0.0098553275 -0.015196988 -0.022813369 0.0084443746 -2.9756443 0 574400 -2.9756443 -2.9756443 0.0024894497 0.0033046276 0.00759958 -0.0034358585 -2.9756443 0 574500 -2.9756443 -2.9756443 -3.4190359e-05 -6.6363164e-05 -6.2472329e-05 2.6264416e-05 -2.9756443 0 574540 -2.9756443 -2.9756443 8.1801287e-07 2.6702073e-05 -3.7067242e-05 1.2819207e-05 -2.9756443 0 Loop time of 2.35519 on 1 procs for 358 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 = -2.97545137196 -2.97564432276 -2.97564432276 Force two-norm initial, final = 0.0319718 6.57907e-08 Force max component initial, final = 0.0309157 5.09728e-08 Final line search alpha, max atom move = 1 5.09728e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2773 | 2.2773 | 2.2773 | 0.0 | 96.69 Neigh | 0.0079291 | 0.0079291 | 0.0079291 | 0.0 | 0.34 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 0.77 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.02 Other | | 0.05122 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 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 : 574540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574540 -2.9740289 -2.9740289 6.1983397 -1.2028862 0.38443809 19.413467 -2.9740289 0 574600 -2.9741681 -2.9741681 -0.38295267 -0.80437639 -0.50422558 0.15974397 -2.9741681 0 574700 -2.9741737 -2.9741737 -0.053043603 0.10418225 0.11441068 -0.37772374 -2.9741737 0 574800 -2.974174 -2.974174 0.070226301 0.070288376 0.0038877949 0.13650273 -2.974174 0 574900 -2.9741741 -2.9741741 -0.0088870369 -0.0078941161 -0.010341894 -0.008425101 -2.9741741 0 575000 -2.9741741 -2.9741741 0.0014473214 0.0027490396 0.0036403092 -0.0020473846 -2.9741741 0 575100 -2.9741741 -2.9741741 -0.00044303524 0.0011154838 0.0021377017 -0.0045822912 -2.9741741 0 575200 -2.9741741 -2.9741741 -1.8858747e-05 -2.1562468e-05 -1.2016628e-05 -2.2997146e-05 -2.9741741 0 575246 -2.9741741 -2.9741741 2.2546822e-09 -5.9811004e-07 2.0940028e-07 3.954738e-07 -2.9741741 0 Loop time of 4.67963 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9740288988 -2.97417407889 -2.97417407889 Force two-norm initial, final = 0.027623 7.21276e-09 Force max component initial, final = 0.0266978 1.49383e-09 Final line search alpha, max atom move = 0.5 7.46917e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5304 | 4.5304 | 4.5304 | 0.0 | 96.81 Neigh | 0.0083084 | 0.0083084 | 0.0083084 | 0.0 | 0.18 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 0.77 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.1038 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575246 -2.9728481 -2.9728481 5.0923411 -1.2664296 0.29608551 16.247367 -2.9728481 0 575300 -2.9729471 -2.9729471 -0.44314033 -0.29233937 -0.575886 -0.46119561 -2.9729471 0 575400 -2.9729505 -2.9729505 0.050040223 0.34446758 -0.10972812 -0.084618792 -2.9729505 0 575500 -2.9729508 -2.9729508 -0.026351804 -0.1030075 0.07468548 -0.050733388 -2.9729508 0 575600 -2.9729508 -2.9729508 0.010295327 0.035532448 -0.021443734 0.016797268 -2.9729508 0 575700 -2.9729508 -2.9729508 -0.019098459 -0.031472376 -0.030462096 0.0046390958 -2.9729508 0 575800 -2.9729508 -2.9729508 0.021269151 0.0058001857 0.01994712 0.038060147 -2.9729508 0 575900 -2.9729508 -2.9729508 0.00061275271 0.0032179903 0.0014044154 -0.0027841476 -2.9729508 0 576000 -2.9729508 -2.9729508 -1.7796436e-05 0.00013275616 3.2795953e-05 -0.00021894142 -2.9729508 0 576100 -2.9729508 -2.9729508 0.00024859004 0.00013140871 0.00023481444 0.00037954697 -2.9729508 0 576200 -2.9729508 -2.9729508 -9.0009938e-07 -1.8294324e-06 -1.4031203e-06 5.3225453e-07 -2.9729508 0 576300 -2.9729508 -2.9729508 4.6472294e-09 8.0163651e-09 7.8456099e-09 -1.9202869e-09 -2.9729508 0 576354 -2.9729508 -2.9729508 1.2971276e-08 -2.9296456e-09 3.0435295e-08 1.1408178e-08 -2.9729508 0 Loop time of 7.41721 on 1 procs for 1108 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97284811959 -2.97295084913 -2.97295084913 Force two-norm initial, final = 0.0231375 4.71857e-11 Force max component initial, final = 0.0223536 4.18879e-11 Final line search alpha, max atom move = 0.5 2.0944e-11 Iterations, force evaluations = 1108 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1896 | 7.1896 | 7.1896 | 0.0 | 96.93 Neigh | 0.0084417 | 0.0084417 | 0.0084417 | 0.0 | 0.11 Comm | 0.056331 | 0.056331 | 0.056331 | 0.0 | 0.76 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.02 Other | | 0.1614 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 576354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576354 -2.9719008 -2.9719008 4.0999091 -1.0674061 0.24772357 13.11941 -2.9719008 0 576400 -2.9719666 -2.9719666 0.23241039 0.18279051 0.16450748 0.34993318 -2.9719666 0 576500 -2.9719682 -2.9719682 -0.14361918 -0.21784341 -0.41957637 0.20656224 -2.9719682 0 576600 -2.9719684 -2.9719684 -0.022060947 0.013535585 -0.028253455 -0.051464972 -2.9719684 0 576700 -2.9719684 -2.9719684 0.023778532 0.016104721 0.034763828 0.020467049 -2.9719684 0 576800 -2.9719685 -2.9719685 -0.0020730272 -0.0035282421 -0.0023437754 -0.00034706414 -2.9719685 0 576900 -2.9719685 -2.9719685 -0.00075075299 -0.00054387936 -0.00091315592 -0.00079522368 -2.9719685 0 576954 -2.9719685 -2.9719685 -7.3201282e-05 3.2979815e-05 -0.00010773183 -0.00014485183 -2.9719685 0 Loop time of 4.01394 on 1 procs for 600 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 = -2.97190083886 -2.97196845415 -2.97196845415 Force two-norm initial, final = 0.0186831 3.03555e-07 Force max component initial, final = 0.0180569 1.99367e-07 Final line search alpha, max atom move = 1 1.99367e-07 Iterations, force evaluations = 600 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8914 | 3.8914 | 3.8914 | 0.0 | 96.95 Neigh | 0.0038669 | 0.0038669 | 0.0038669 | 0.0 | 0.10 Comm | 0.030416 | 0.030416 | 0.030416 | 0.0 | 0.76 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.02 Other | | 0.08751 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576954 -2.9711779 -2.9711779 3.0738482 -0.92674014 0.2206347 9.92765 -2.9711779 0 577000 -2.9712159 -2.9712159 0.17035901 -0.075164011 -0.24978985 0.83603091 -2.9712159 0 577100 -2.9712176 -2.9712176 0.003426829 0.0040310958 -0.0073430771 0.013592468 -2.9712176 0 577200 -2.9712176 -2.9712176 0.01052597 0.0037271446 0.043453925 -0.015603159 -2.9712176 0 577300 -2.9712176 -2.9712176 -0.00060620448 -0.0007020322 -0.00073882135 -0.0003777599 -2.9712176 0 577334 -2.9712176 -2.9712176 7.6282314e-06 2.251924e-05 1.2663269e-05 -1.2297814e-05 -2.9712176 0 Loop time of 2.54593 on 1 procs for 380 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97117786965 -2.97121760699 -2.97121760699 Force two-norm initial, final = 0.0141581 2.063e-07 Force max component initial, final = 0.0136682 3.9559e-08 Final line search alpha, max atom move = 0.5 1.97795e-08 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4673 | 2.4673 | 2.4673 | 0.0 | 96.91 Neigh | 0.0038691 | 0.0038691 | 0.0038691 | 0.0 | 0.15 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 0.77 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.05457 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577334 -2.970671 -2.970671 2.1452409 -0.71522816 0.15256824 6.9983828 -2.970671 0 577400 -2.9706898 -2.9706898 -0.085372018 0.072718256 0.31390127 -0.64273558 -2.9706898 0 577500 -2.9706908 -2.9706908 -0.053327166 -0.097149729 -0.0077001038 -0.055131665 -2.9706908 0 577600 -2.9706908 -2.9706908 -0.02365314 -0.0076175239 -0.042839846 -0.020502049 -2.9706908 0 577700 -2.9706908 -2.9706908 0.0011945807 0.0014247719 0.00086033139 0.001298639 -2.9706908 0 577800 -2.9706908 -2.9706908 0.0035476454 0.0055550917 0.001606186 0.0034816584 -2.9706908 0 577900 -2.9706908 -2.9706908 0.0020574468 0.00093361906 0.0028939991 0.0023447221 -2.9706908 0 577997 -2.9706908 -2.9706908 0.0012513992 0.0012352696 0.0011673783 0.0013515499 -2.9706908 0 Loop time of 4.47342 on 1 procs for 663 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 = -2.97067095528 -2.9706908166 -2.9706908166 Force two-norm initial, final = 0.00998393 2.99567e-06 Force max component initial, final = 0.00963757 1.86124e-06 Final line search alpha, max atom move = 1 1.86124e-06 Iterations, force evaluations = 663 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3393 | 4.3393 | 4.3393 | 0.0 | 97.00 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.04 Comm | 0.033698 | 0.033698 | 0.033698 | 0.0 | 0.75 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.02 Other | | 0.09789 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 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 : 577997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577997 -2.9703733 -2.9703733 1.3676178 -0.2635203 0.13771423 4.2286596 -2.9703733 0 578000 -2.9703746 -2.9703746 2.3071246 1.1611218 0.2339046 5.5263475 -2.9703746 0 578100 -2.9703803 -2.9703803 -0.026548139 -0.092029593 0.14053356 -0.12814838 -2.9703803 0 578200 -2.9703804 -2.9703804 -0.024372022 -0.024558781 -0.047913026 -0.00064425923 -2.9703804 0 578300 -2.9703804 -2.9703804 0.0065026778 0.0085520943 0.0008358557 0.010120084 -2.9703804 0 578400 -2.9703804 -2.9703804 0.00016117621 0.008999517 0.0083134579 -0.016829446 -2.9703804 0 578500 -2.9703804 -2.9703804 -0.00037280327 -0.00048425225 -0.00045935149 -0.00017480606 -2.9703804 0 578600 -2.9703804 -2.9703804 7.3406339e-05 -0.00010920153 -8.7792131e-05 0.00041721268 -2.9703804 0 578700 -2.9703804 -2.9703804 -1.2736684e-07 1.2526234e-07 -1.0589778e-07 -4.0146506e-07 -2.9703804 0 578706 -2.9703804 -2.9703804 -1.0110971e-06 -1.1104991e-06 -9.0577087e-07 -1.0170214e-06 -2.9703804 0 Loop time of 4.68889 on 1 procs for 709 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97037331588 -2.97038043973 -2.97038043973 Force two-norm initial, final = 0.00600699 3.74609e-09 Force max component initial, final = 0.00582435 1.52972e-09 Final line search alpha, max atom move = 0.5 7.64861e-10 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5494 | 4.5494 | 4.5494 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0352 | 0.0352 | 0.0352 | 0.0 | 0.75 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.1034 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578706 -2.9702813 -2.9702813 0.45711102 -0.071317163 0.090709057 1.3519412 -2.9702813 0 578800 -2.9702821 -2.9702821 0.038346068 0.024748009 0.11716349 -0.026873296 -2.9702821 0 578900 -2.9702821 -2.9702821 0.0015096113 0.0020022747 -0.00018000501 0.0027065642 -2.9702821 0 579000 -2.9702821 -2.9702821 -0.0025283157 -0.014930981 0.0015676488 0.0057783849 -2.9702821 0 579061 -2.9702821 -2.9702821 -6.6938158e-08 -4.7213007e-07 7.4510924e-08 1.9680467e-07 -2.9702821 0 Loop time of 2.33206 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97028132756 -2.97028206731 -2.97028206731 Force two-norm initial, final = 0.00192207 3.53962e-08 Force max component initial, final = 0.0018623 7.03326e-09 Final line search alpha, max atom move = 0.5 3.51663e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.77 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.02 Other | | 0.05117 | | | 2.19 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: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579061 -2.9703932 -2.9703932 -0.4797418 0.093554782 -0.026201763 -1.5065784 -2.9703932 0 579100 -2.970394 -2.970394 0.083125468 0.33571479 0.042467229 -0.12880561 -2.970394 0 579200 -2.9703941 -2.9703941 -0.023393855 0.012691733 -0.02741331 -0.055459987 -2.9703941 0 579300 -2.9703941 -2.9703941 -0.0017516487 -0.0011835724 -0.0044978257 0.00042645215 -2.9703941 0 579400 -2.9703941 -2.9703941 0.0027275672 0.002925573 -0.003474978 0.0087321066 -2.9703941 0 579500 -2.9703941 -2.9703941 0.00060297987 -0.0019522091 0.0025343463 0.0012268023 -2.9703941 0 579600 -2.9703941 -2.9703941 5.9412919e-05 -7.8677409e-05 0.00023630658 2.0609586e-05 -2.9703941 0 579700 -2.9703941 -2.9703941 -4.7859605e-06 2.893933e-05 -6.3335166e-05 2.0037954e-05 -2.9703941 0 579709 -2.9703941 -2.9703941 -9.6323195e-06 6.2888728e-05 -6.8023239e-05 -2.3762447e-05 -2.9703941 0 Loop time of 4.31237 on 1 procs for 648 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 = -2.97039319849 -2.97039409728 -2.97039409728 Force two-norm initial, final = 0.00213589 1.3692e-07 Force max component initial, final = 0.00207539 9.37022e-08 Final line search alpha, max atom move = 1 9.37022e-08 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1854 | 4.1854 | 4.1854 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03253 | 0.03253 | 0.03253 | 0.0 | 0.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.09357 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579709 -2.97071 -2.97071 -1.2339136 0.4239585 -0.060920229 -4.0647791 -2.97071 0 579800 -2.9707172 -2.9707172 0.017729964 -0.0070984066 0.031769591 0.028518708 -2.9707172 0 579900 -2.9707172 -2.9707172 0.0043275066 0.0014292795 0.0053407657 0.0062124746 -2.9707172 0 580000 -2.9707172 -2.9707172 0.0034030244 0.0084470199 -0.00084391514 0.0026059684 -2.9707172 0 580074 -2.9707172 -2.9707172 1.3724913e-05 2.1349784e-05 -3.9844373e-06 2.3809392e-05 -2.9707172 0 Loop time of 2.41112 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97070999847 -2.97071719864 -2.97071719864 Force two-norm initial, final = 0.00579913 4.96586e-07 Force max component initial, final = 0.00559923 1.17764e-07 Final line search alpha, max atom move = 0.5 5.88818e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3409 | 2.3409 | 2.3409 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 0.74 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.02 Other | | 0.05187 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580074 -2.9712357 -2.9712357 -2.0850035 0.59453404 -0.15427601 -6.6952687 -2.9712357 0 580100 -2.9712539 -2.9712539 -0.94643259 -1.4165816 -1.1010045 -0.32171165 -2.9712539 0 580200 -2.9712556 -2.9712556 -0.015331028 -0.03649107 -0.049760283 0.040258268 -2.9712556 0 580300 -2.9712556 -2.9712556 -0.00028238761 -0.0012217947 -0.00088577622 0.0012604081 -2.9712556 0 580400 -2.9712556 -2.9712556 6.8891201e-06 -1.8108273e-06 -4.1880764e-06 2.6666264e-05 -2.9712556 0 580427 -2.9712556 -2.9712556 -5.2581539e-07 2.6236e-06 2.105414e-06 -6.3064602e-06 -2.9712556 0 Loop time of 2.4145 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97123574512 -2.9712555629 -2.9712555629 Force two-norm initial, final = 0.00953818 1.8375e-08 Force max component initial, final = 0.00922175 8.6862e-09 Final line search alpha, max atom move = 0.5 4.3431e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3409 | 2.3409 | 2.3409 | 0.0 | 96.95 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.08 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 0.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.01 Other | | 0.05257 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 580427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580427 -2.9719772 -2.9719772 -2.9298534 0.72334639 -0.25530361 -9.257603 -2.9719772 0 580500 -2.9720147 -2.9720147 0.2787561 -0.27340706 0.68292123 0.42675412 -2.9720147 0 580600 -2.9720159 -2.9720159 -0.0154018 0.031354224 -0.10102875 0.02346913 -2.9720159 0 580700 -2.9720159 -2.9720159 -0.0053697315 0.00016370161 0.0091827397 -0.025455636 -2.9720159 0 580800 -2.9720159 -2.9720159 -0.00079941072 0.0040017594 -0.0017169652 -0.0046830264 -2.9720159 0 580900 -2.9720159 -2.9720159 0.0035850439 0.005315505 0.0056797669 -0.00024014031 -2.9720159 0 581000 -2.9720159 -2.9720159 0.0015661261 0.00026627602 0.001721257 0.0027108453 -2.9720159 0 581100 -2.9720159 -2.9720159 4.4367773e-05 -7.7958208e-05 -0.00039287418 0.0006039357 -2.9720159 0 581200 -2.9720159 -2.9720159 -3.526512e-06 -8.9479234e-06 -3.2109349e-06 1.5793224e-06 -2.9720159 0 581300 -2.9720159 -2.9720159 -2.0900325e-06 1.3313256e-06 -3.318563e-06 -4.28286e-06 -2.9720159 0 581400 -2.9720159 -2.9720159 -4.7610576e-07 -1.4731896e-06 3.3594568e-07 -2.9107337e-07 -2.9720159 0 581485 -2.9720159 -2.9720159 1.6137756e-08 2.9602999e-08 1.3097906e-08 5.712361e-09 -2.9720159 0 Loop time of 6.9223 on 1 procs for 1058 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97197721485 -2.9720159072 -2.9720159072 Force two-norm initial, final = 0.0131801 3.89803e-10 Force max component initial, final = 0.0127487 6.75171e-11 Final line search alpha, max atom move = 0.5 3.37586e-11 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7169 | 6.7169 | 6.7169 | 0.0 | 97.03 Neigh | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.03 Comm | 0.052346 | 0.052346 | 0.052346 | 0.0 | 0.76 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.02 Other | | 0.15 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 581485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581485 -2.9729449 -2.9729449 -3.628334 0.97601245 -0.19179512 -11.669219 -2.9729449 0 581500 -2.9730001 -2.9730001 0.58549274 0.14490544 -0.10983553 1.7214083 -2.9730001 0 581600 -2.9730082 -2.9730082 -0.0046229475 -0.034768082 -0.027584034 0.048483274 -2.9730082 0 581700 -2.9730082 -2.9730082 -0.019466414 -0.0024611735 0.0088628587 -0.064800929 -2.9730082 0 581800 -2.9730082 -2.9730082 0.00083068636 0.00083223373 0.00037191653 0.0012879088 -2.9730082 0 581888 -2.9730082 -2.9730082 2.325599e-05 5.0547957e-05 1.0886552e-05 8.3334603e-06 -2.9730082 0 Loop time of 2.68223 on 1 procs for 403 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97294488664 -2.97300823864 -2.97300823864 Force two-norm initial, final = 0.0166243 7.57963e-08 Force max component initial, final = 0.0160658 6.95686e-08 Final line search alpha, max atom move = 1 6.95686e-08 Iterations, force evaluations = 403 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6012 | 2.6012 | 2.6012 | 0.0 | 96.98 Neigh | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.08 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 0.75 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.02 Other | | 0.05813 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 581888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581888 -2.9741468 -2.9741468 -4.5363523 0.95514264 -0.35899043 -14.205209 -2.9741468 0 581900 -2.974224 -2.974224 0.48032801 1.2834887 0.39920378 -0.24170842 -2.974224 0 582000 -2.9742409 -2.9742409 -0.1804892 -0.055519156 0.134241 -0.62018943 -2.9742409 0 582100 -2.9742417 -2.9742417 -0.099187368 0.18284657 -0.2891001 -0.19130858 -2.9742417 0 582200 -2.9742418 -2.9742418 -0.015682275 0.006149151 -0.05940859 0.0062126129 -2.9742418 0 582300 -2.9742418 -2.9742418 -0.0086519865 -0.010066396 -0.0062373554 -0.0096522084 -2.9742418 0 582400 -2.9742418 -2.9742418 0.0011483797 0.00061543975 0.00088019539 0.0019495039 -2.9742418 0 582500 -2.9742418 -2.9742418 -9.2723077e-05 -5.9157717e-05 -0.0001347064 -8.4305109e-05 -2.9742418 0 582600 -2.9742418 -2.9742418 1.04085e-06 1.9826339e-06 1.0801938e-06 5.9722132e-08 -2.9742418 0 582700 -2.9742418 -2.9742418 2.157724e-08 -3.9816481e-09 9.9803225e-08 -3.1089857e-08 -2.9742418 0 582800 -2.9742418 -2.9742418 -2.8642565e-09 -5.5690796e-08 -6.7608788e-08 1.1470681e-07 -2.9742418 0 582851 -2.9742418 -2.9742418 5.584085e-10 1.2193138e-08 4.438672e-10 -1.0961779e-08 -2.9742418 0 Loop time of 6.35018 on 1 procs for 963 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 = -2.97414682265 -2.97424181505 -2.97424181505 Force two-norm initial, final = 0.0202113 2.59749e-11 Force max component initial, final = 0.0195511 1.67746e-11 Final line search alpha, max atom move = 1 1.67746e-11 Iterations, force evaluations = 963 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.16 | 6.16 | 6.16 | 0.0 | 97.01 Neigh | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.03 Comm | 0.048436 | 0.048436 | 0.048436 | 0.0 | 0.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.02 Other | | 0.1387 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582851 -2.9755916 -2.9755916 -5.2826645 0.96556704 -0.3265424 -16.487018 -2.9755916 0 582900 -2.9757161 -2.9757161 0.8553133 0.3094445 2.0889786 0.16751683 -2.9757161 0 583000 -2.9757217 -2.9757217 -0.12755744 -0.38855233 0.37279817 -0.36691816 -2.9757217 0 583100 -2.9757227 -2.9757227 -0.096612511 -0.14501698 -0.052205858 -0.092614694 -2.9757227 0 583200 -2.9757227 -2.9757227 -0.012455913 -0.059861529 0.0073204788 0.01517331 -2.9757227 0 583300 -2.9757227 -2.9757227 -0.006273885 -0.0063012658 -0.0060028059 -0.0065175834 -2.9757227 0 583400 -2.9757227 -2.9757227 -0.0012175758 0.0016525703 0.0007268956 -0.0060321935 -2.9757227 0 583500 -2.9757227 -2.9757227 0.00033954707 0.00052874621 0.00065947877 -0.00016958378 -2.9757227 0 583555 -2.9757227 -2.9757227 2.6945485e-07 2.583213e-06 1.7927263e-06 -3.5675747e-06 -2.9757227 0 Loop time of 4.75187 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97559162405 -2.97572274667 -2.97572274667 Force two-norm initial, final = 0.0234495 1.68054e-08 Force max component initial, final = 0.0226829 4.90832e-09 Final line search alpha, max atom move = 0.5 2.45416e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6111 | 4.6111 | 4.6111 | 0.0 | 97.04 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.04 Comm | 0.035601 | 0.035601 | 0.035601 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.02 Other | | 0.1025 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 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 : 583555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583555 -2.9772779 -2.9772779 -6.0728712 0.75896562 -0.37668811 -18.600891 -2.9772779 0 583600 -2.9774427 -2.9774427 -0.38144538 1.1030572 -2.096306 -0.15108734 -2.9774427 0 583700 -2.9774485 -2.9774485 0.026888591 0.031111212 0.030738698 0.018815862 -2.9774485 0 583800 -2.9774485 -2.9774485 0.033387871 0.043229608 0.042823558 0.014110447 -2.9774485 0 583900 -2.9774485 -2.9774485 0.00028090423 0.00026271778 0.00026427701 0.0003157179 -2.9774485 0 584000 -2.9774485 -2.9774485 -0.00012564651 -0.00019830905 3.0887986e-05 -0.00020951848 -2.9774485 0 584088 -2.9774485 -2.9774485 -1.6083307e-08 -3.2231105e-08 -1.099616e-08 -5.0226553e-09 -2.9774485 0 Loop time of 3.55457 on 1 procs for 533 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 = -2.97727789059 -2.97744853257 -2.97744853257 Force two-norm initial, final = 0.0264396 8.04165e-11 Force max component initial, final = 0.0255797 4.42983e-11 Final line search alpha, max atom move = 1 4.42983e-11 Iterations, force evaluations = 533 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4457 | 3.4457 | 3.4457 | 0.0 | 96.94 Neigh | 0.005373 | 0.005373 | 0.005373 | 0.0 | 0.15 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 0.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.02 Other | | 0.07662 | | | 2.16 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: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584088 -2.9791904 -2.9791904 -6.6197014 0.62283427 -0.23226409 -20.249674 -2.9791904 0 584100 -2.979352 -2.979352 -8.3406296 -11.775591 -1.4331513 -11.813146 -2.979352 0 584200 -2.9793985 -2.9793985 -0.62079358 -0.84260121 -0.69440098 -0.32537854 -2.9793985 0 584300 -2.9793989 -2.9793989 0.011257627 0.024287906 0.013994224 -0.00450925 -2.9793989 0 584400 -2.979399 -2.979399 -0.002367293 -0.042945588 -0.0022881815 0.03813189 -2.979399 0 584500 -2.979399 -2.979399 -0.0014441592 -0.0012908334 -0.00065057865 -0.0023910655 -2.979399 0 584600 -2.979399 -2.979399 -2.7204151e-05 -2.6578314e-05 -3.5431305e-05 -1.9602836e-05 -2.979399 0 584700 -2.979399 -2.979399 -4.7952489e-07 -1.0257559e-06 -8.0723724e-07 3.9441847e-07 -2.979399 0 584792 -2.979399 -2.979399 -1.1644966e-10 6.6800219e-11 7.6206076e-11 -4.9235529e-10 -2.979399 0 Loop time of 4.57802 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97919040283 -2.9793989683 -2.9793989683 Force two-norm initial, final = 0.0287823 1.29911e-12 Force max component initial, final = 0.0278331 6.76766e-13 Final line search alpha, max atom move = 0.5 3.38383e-13 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4366 | 4.4366 | 4.4366 | 0.0 | 96.91 Neigh | 0.0043812 | 0.0043812 | 0.0043812 | 0.0 | 0.10 Comm | 0.035257 | 0.035257 | 0.035257 | 0.0 | 0.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1009 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584792 -2.9812831 -2.9812831 -7.0852393 0.14475525 -0.082200836 -21.318272 -2.9812831 0 584800 -2.9814549 -2.9814549 -4.6058333 -0.6665665 -5.819193 -7.3317403 -2.9814549 0 584900 -2.9815172 -2.9815172 -0.19599258 -0.18827541 -0.10004711 -0.29965523 -2.9815172 0 585000 -2.9815183 -2.9815183 -0.019401618 -0.044038778 -0.019566231 0.0054001555 -2.9815183 0 585100 -2.9815184 -2.9815184 -0.023476719 0.011295072 -0.047195038 -0.034530192 -2.9815184 0 585200 -2.9815184 -2.9815184 -0.0015404274 -0.0068160391 -0.00088199046 0.0030767474 -2.9815184 0 585300 -2.9815184 -2.9815184 0.0014505924 0.0011311575 0.00045070127 0.0027699186 -2.9815184 0 585400 -2.9815184 -2.9815184 1.143785e-05 2.7501164e-05 -3.3494041e-05 4.0306427e-05 -2.9815184 0 585500 -2.9815184 -2.9815184 3.0801322e-05 4.5896977e-05 -1.2299634e-05 5.8806623e-05 -2.9815184 0 585600 -2.9815184 -2.9815184 -1.0229657e-05 -9.4043489e-06 -1.5835497e-05 -5.4491253e-06 -2.9815184 0 585700 -2.9815184 -2.9815184 7.0333092e-08 -5.5730408e-08 1.6587946e-07 1.0085022e-07 -2.9815184 0 585800 -2.9815184 -2.9815184 -3.9217266e-09 -3.0928975e-08 1.1574558e-08 7.5892376e-09 -2.9815184 0 585847 -2.9815184 -2.9815184 2.2688079e-10 -4.8625689e-10 -4.7110968e-10 1.6380089e-09 -2.9815184 0 Loop time of 7.00687 on 1 procs for 1055 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98128313091 -2.98151836704 -2.98151836704 Force two-norm initial, final = 0.0302964 4.29744e-12 Force max component initial, final = 0.0292859 2.25034e-12 Final line search alpha, max atom move = 0.5 1.12517e-12 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7938 | 6.7938 | 6.7938 | 0.0 | 96.96 Neigh | 0.0057471 | 0.0057471 | 0.0057471 | 0.0 | 0.08 Comm | 0.053472 | 0.053472 | 0.053472 | 0.0 | 0.76 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.02 Other | | 0.1524 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585847 -2.9834515 -2.9834515 -7.2345044 -0.50989862 0.088064484 -21.281679 -2.9834515 0 585900 -2.9836846 -2.9836846 -0.69032452 0.12515641 -3.0274149 0.83128488 -2.9836846 0 586000 -2.9836892 -2.9836892 -0.0075295634 0.030571814 -0.018127084 -0.03503342 -2.9836892 0 586100 -2.9836893 -2.9836893 -0.00040135448 8.9856226e-05 -0.0017388921 0.00044497241 -2.9836893 0 586200 -2.9836893 -2.9836893 2.6545738e-05 -2.5252254e-05 9.8389791e-05 6.4996786e-06 -2.9836893 0 Loop time of 2.35865 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98345152302 -2.98368927957 -2.98368927957 Force two-norm initial, final = 0.0302647 2.09163e-07 Force max component initial, final = 0.0292192 1.35019e-07 Final line search alpha, max atom move = 0.5 6.75094e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2839 | 2.2839 | 2.2839 | 0.0 | 96.83 Neigh | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 0.24 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.76 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.02 Other | | 0.05068 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586200 -2.9855152 -2.9855152 -6.6713235 -1.2872644 0.70844627 -19.435152 -2.9855152 0 586300 -2.985716 -2.985716 0.14232127 0.06392131 -0.73065773 1.0937002 -2.985716 0 586400 -2.9857175 -2.9857175 0.029193904 -0.020710699 -0.20168989 0.3099823 -2.9857175 0 586500 -2.9857176 -2.9857176 -0.044139704 -0.039290788 -0.089671176 -0.0034571488 -2.9857176 0 586600 -2.9857176 -2.9857176 -0.013231391 -0.0098619982 -0.020155979 -0.0096761962 -2.9857176 0 586700 -2.9857176 -2.9857176 0.00023436592 2.0233418e-05 0.00028901327 0.00039385107 -2.9857176 0 586800 -2.9857176 -2.9857176 -6.0703322e-06 -1.6749247e-05 -1.9196917e-05 1.7735168e-05 -2.9857176 0 586900 -2.9857176 -2.9857176 -2.8295566e-08 -7.7853566e-09 -1.2698178e-07 4.9880436e-08 -2.9857176 0 586906 -2.9857176 -2.9857176 -3.5936606e-10 8.9192808e-10 -3.682634e-09 1.7126078e-09 -2.9857176 0 Loop time of 4.79758 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9855151506 -2.98571764045 -2.98571764045 Force two-norm initial, final = 0.027728 1.38412e-10 Force max component initial, final = 0.0266694 3.50487e-11 Final line search alpha, max atom move = 0.5 1.75243e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6535 | 4.6535 | 4.6535 | 0.0 | 97.00 Neigh | 0.0039189 | 0.0039189 | 0.0039189 | 0.0 | 0.08 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.75 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1032 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586906 -2.9872139 -2.9872139 -5.432289 -2.2605284 1.4365355 -15.472874 -2.9872139 0 587000 -2.9873408 -2.9873408 0.24246251 0.56689703 0.15399726 0.0064932524 -2.9873408 0 587100 -2.9873418 -2.9873418 -0.02060812 -0.021780399 0.03071567 -0.070759631 -2.9873418 0 587200 -2.9873419 -2.9873419 -0.02026293 -0.050335304 0.012840276 -0.023293762 -2.9873419 0 587300 -2.9873419 -2.9873419 0.0027134993 0.026485806 -0.0019280266 -0.016417281 -2.9873419 0 587400 -2.9873419 -2.9873419 0.0056230212 -0.0098727547 0.019823757 0.006918061 -2.9873419 0 587500 -2.9873419 -2.9873419 -0.0012165156 -0.00029891102 -0.0030202195 -0.00033041618 -2.9873419 0 587600 -2.9873419 -2.9873419 0.00045704458 0.00030384379 0.00061710534 0.00045018462 -2.9873419 0 587700 -2.9873419 -2.9873419 -1.36248e-05 -2.1988901e-05 1.0282129e-05 -2.9167629e-05 -2.9873419 0 587797 -2.9873419 -2.9873419 6.8109658e-06 6.2851157e-06 -1.5470513e-05 2.9618295e-05 -2.9873419 0 Loop time of 6.05561 on 1 procs for 891 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 = -2.98721389273 -2.98734189976 -2.98734189976 Force two-norm initial, final = 0.0223346 4.71717e-08 Force max component initial, final = 0.0212219 4.06266e-08 Final line search alpha, max atom move = 1 4.06266e-08 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.877 | 5.877 | 5.877 | 0.0 | 97.05 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.03 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.74 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.02 Other | | 0.1306 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587797 -2.9882575 -2.9882575 -3.3472095 -3.0937856 2.304106 -9.2519489 -2.9882575 0 587800 -2.9882627 -2.9882627 2.4899787 5.5643777 -4.6855526 6.5911109 -2.9882627 0 587900 -2.9883014 -2.9883014 0.22726933 0.14979617 0.32034568 0.21166615 -2.9883014 0 588000 -2.9883019 -2.9883019 -0.051937108 0.01676458 -0.070235639 -0.10234027 -2.9883019 0 588100 -2.9883019 -2.9883019 0.00032925352 -0.0075309657 0.0019244688 0.0065942575 -2.9883019 0 588200 -2.9883019 -2.9883019 -0.0036987993 -0.0032604757 -0.0024184932 -0.0054174291 -2.9883019 0 588300 -2.9883019 -2.9883019 0.0018514073 0.00064545066 0.0028520405 0.0020567306 -2.9883019 0 588400 -2.9883019 -2.9883019 -7.8617232e-05 -7.211992e-05 -5.9858961e-05 -0.00010387282 -2.9883019 0 588500 -2.9883019 -2.9883019 -2.9742027e-07 1.4247943e-06 -3.1234333e-06 8.0637817e-07 -2.9883019 0 588501 -2.9883019 -2.9883019 -2.9742027e-07 1.4247943e-06 -3.1234333e-06 8.0637817e-07 -2.9883019 0 Loop time of 4.67646 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98825751586 -2.98830190419 -2.98830190419 Force two-norm initial, final = 0.0141972 1.49583e-08 Force max component initial, final = 0.0126848 4.28098e-09 Final line search alpha, max atom move = 0.5 2.14049e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 97.03 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.035228 | 0.035228 | 0.035228 | 0.0 | 0.75 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1012 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588501 -2.988465 -2.988465 -0.74139964 -3.869652 3.2608161 -1.615363 -2.988465 0 588600 -2.9884669 -2.9884669 -0.051619734 -0.016750333 0.037378288 -0.17548716 -2.9884669 0 588700 -2.9884669 -2.9884669 0.0023125978 0.0043992277 0.0048220272 -0.0022834616 -2.9884669 0 588800 -2.9884669 -2.9884669 0.0032341205 0.0012174524 0.0025713427 0.0059135663 -2.9884669 0 588856 -2.9884669 -2.9884669 -1.895217e-06 -1.1390247e-05 1.0811161e-05 -5.1065655e-06 -2.9884669 0 Loop time of 2.43334 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98846499157 -2.98846693258 -2.98846693258 Force two-norm initial, final = 0.00730578 3.64038e-07 Force max component initial, final = 0.00530432 7.86272e-08 Final line search alpha, max atom move = 0.5 3.93136e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3623 | 2.3623 | 2.3623 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.74 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.0525 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588856 -2.9879036 -2.9879036 1.971889 -3.8978507 3.9876274 5.8258903 -2.9879036 0 588900 -2.9879196 -2.9879196 -0.57415381 -1.2919027 -0.20932053 -0.22123817 -2.9879196 0 589000 -2.9879206 -2.9879206 -0.0016529195 0.06429143 -0.037543007 -0.031707182 -2.9879206 0 589100 -2.9879206 -2.9879206 -0.021364555 -0.035918768 -0.014534646 -0.013640253 -2.9879206 0 589171 -2.9879206 -2.9879206 0.00056974255 0.00084188971 1.8346133e-05 0.0008489918 -2.9879206 0 Loop time of 2.15097 on 1 procs for 315 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9879035881 -2.98792059864 -2.98792059864 Force two-norm initial, final = 0.0112813 1.88941e-06 Force max component initial, final = 0.00798548 1.16365e-06 Final line search alpha, max atom move = 1 1.16365e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0869 | 2.0869 | 2.0869 | 0.0 | 97.02 Neigh | 0.0023572 | 0.0023572 | 0.0023572 | 0.0 | 0.11 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 0.73 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Other | | 0.04558 | | | 2.12 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: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589171 -2.9868406 -2.9868406 3.8727664 -3.891702 4.2584691 11.251532 -2.9868406 0 589200 -2.9868948 -2.9868948 0.10691184 -0.13154578 0.11629073 0.33599056 -2.9868948 0 589300 -2.9868977 -2.9868977 0.0094744862 0.022055696 -0.018698864 0.025066627 -2.9868977 0 589400 -2.9868977 -2.9868977 0.0032054957 -0.017225044 0.003932781 0.02290875 -2.9868977 0 589500 -2.9868977 -2.9868977 -0.0026472274 -0.023643589 -0.0024243877 0.018126295 -2.9868977 0 589600 -2.9868977 -2.9868977 0.00032540747 0.00028732999 0.00077499955 -8.6107135e-05 -2.9868977 0 589700 -2.9868977 -2.9868977 -0.00021197555 -0.0001975632 -0.00046054698 2.2183531e-05 -2.9868977 0 589800 -2.9868977 -2.9868977 0.00013110804 0.00025434708 0.00017928718 -4.0310137e-05 -2.9868977 0 589900 -2.9868977 -2.9868977 1.6223187e-05 9.3690954e-06 1.967286e-05 1.9627605e-05 -2.9868977 0 590000 -2.9868977 -2.9868977 -3.7038907e-08 6.9282167e-07 2.6083254e-07 -1.0647709e-06 -2.9868977 0 590100 -2.9868977 -2.9868977 -2.8478062e-07 -1.0648004e-07 -5.5991768e-07 -1.8794414e-07 -2.9868977 0 590200 -2.9868977 -2.9868977 1.004671e-08 1.4267256e-08 2.831664e-09 1.304121e-08 -2.9868977 0 590252 -2.9868977 -2.9868977 -6.5747632e-10 -7.9693506e-10 -8.6080309e-10 -3.146908e-10 -2.9868977 0 Loop time of 7.28611 on 1 procs for 1081 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 = -2.98684062624 -2.98689772778 -2.98689772778 Force two-norm initial, final = 0.0178551 1.75756e-12 Force max component initial, final = 0.0154241 1.18014e-12 Final line search alpha, max atom move = 1 1.18014e-12 Iterations, force evaluations = 1081 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0686 | 7.0686 | 7.0686 | 0.0 | 97.01 Neigh | 0.0053437 | 0.0053437 | 0.0053437 | 0.0 | 0.07 Comm | 0.05489 | 0.05489 | 0.05489 | 0.0 | 0.75 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.02 Other | | 0.1559 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590252 -2.9855687 -2.9855687 4.8151838 -3.4604627 4.0939762 13.812038 -2.9855687 0 590300 -2.9856499 -2.9856499 -0.92373429 -1.8632931 -0.48972588 -0.41818385 -2.9856499 0 590400 -2.985653 -2.985653 -0.009395726 -0.012213701 0.021369522 -0.037342999 -2.985653 0 590500 -2.9856531 -2.9856531 -0.027907817 0.0015957854 -0.031990377 -0.053328861 -2.9856531 0 590600 -2.9856531 -2.9856531 -0.0031362089 0.012602023 -0.014239686 -0.0077709633 -2.9856531 0 590700 -2.9856531 -2.9856531 6.1969224e-05 -4.1834041e-06 0.00016048531 2.9605768e-05 -2.9856531 0 590800 -2.9856531 -2.9856531 -3.848921e-05 -4.7316916e-05 5.227004e-06 -7.3377718e-05 -2.9856531 0 590900 -2.9856531 -2.9856531 3.4030124e-08 -2.0538964e-06 1.4995943e-06 6.5639248e-07 -2.9856531 0 590956 -2.9856531 -2.9856531 -3.2590302e-08 -6.3696965e-07 1.1710904e-06 -6.3189162e-07 -2.9856531 0 Loop time of 4.78442 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98556873826 -2.98565308357 -2.98565308357 Force two-norm initial, final = 0.0209869 2.04155e-09 Force max component initial, final = 0.0189385 1.60606e-09 Final line search alpha, max atom move = 1 1.60606e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6404 | 4.6404 | 4.6404 | 0.0 | 96.99 Neigh | 0.004318 | 0.004318 | 0.004318 | 0.0 | 0.09 Comm | 0.035824 | 0.035824 | 0.035824 | 0.0 | 0.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.103 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590956 -2.9843028 -2.9843028 4.9323322 -3.0149111 3.6820951 14.129813 -2.9843028 0 591000 -2.9843863 -2.9843863 -0.41066707 -1.6421446 0.77953124 -0.36938779 -2.9843863 0 591100 -2.9843895 -2.9843895 -0.018991975 -0.051270124 -0.037607388 0.031901586 -2.9843895 0 591200 -2.9843896 -2.9843896 -0.0034976075 0.026022886 -0.013412895 -0.023102813 -2.9843896 0 591300 -2.9843896 -2.9843896 0.0090102119 -0.0076584356 0.028312412 0.0063766594 -2.9843896 0 591400 -2.9843896 -2.9843896 -0.00036755934 -0.0054009574 -5.5631772e-05 0.0043539111 -2.9843896 0 591478 -2.9843896 -2.9843896 -4.5819631e-05 -0.00049305733 0.00044933532 -9.3736886e-05 -2.9843896 0 Loop time of 3.52213 on 1 procs for 522 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 = -2.98430284205 -2.98438964615 -2.98438964615 Force two-norm initial, final = 0.0211433 9.95729e-07 Force max component initial, final = 0.0193799 6.7655e-07 Final line search alpha, max atom move = 1 6.7655e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4148 | 3.4148 | 3.4148 | 0.0 | 96.95 Neigh | 0.0042958 | 0.0042958 | 0.0042958 | 0.0 | 0.12 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.02 Other | | 0.07609 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591478 -2.9831636 -2.9831636 4.5100931 -2.5497507 3.0896215 12.990409 -2.9831636 0 591500 -2.9832271 -2.9832271 -1.033696 -0.78828806 -0.82544673 -1.4873533 -2.9832271 0 591600 -2.9832355 -2.9832355 0.09896089 0.26837745 0.24918077 -0.22067556 -2.9832355 0 591700 -2.9832363 -2.9832363 0.093059814 0.067552043 0.070272596 0.1413548 -2.9832363 0 591800 -2.9832363 -2.9832363 -0.0054069096 -0.013561903 -0.012974758 0.010315933 -2.9832363 0 591900 -2.9832363 -2.9832363 -0.012565947 -0.021349381 -0.023034665 0.0066862048 -2.9832363 0 592000 -2.9832363 -2.9832363 0.0058468403 0.0039940909 0.0043430439 0.009203386 -2.9832363 0 592100 -2.9832363 -2.9832363 3.9955699e-05 0.00098667801 0.00092088537 -0.0017876963 -2.9832363 0 592200 -2.9832363 -2.9832363 -4.7871393e-05 0.00050524996 -0.00057128744 -7.7576696e-05 -2.9832363 0 592300 -2.9832363 -2.9832363 -1.0700932e-05 6.3155712e-05 -0.00015112628 5.5867772e-05 -2.9832363 0 592400 -2.9832363 -2.9832363 1.0200051e-07 9.5860453e-08 -1.9004272e-07 4.001838e-07 -2.9832363 0 592458 -2.9832363 -2.9832363 -2.2205036e-08 -1.8054314e-08 -7.7929639e-08 2.9368844e-08 -2.9832363 0 Loop time of 6.62994 on 1 procs for 980 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 = -2.98316360363 -2.98323634351 -2.98323634351 Force two-norm initial, final = 0.0192824 1.18916e-10 Force max component initial, final = 0.0178225 1.06942e-10 Final line search alpha, max atom move = 1 1.06942e-10 Iterations, force evaluations = 980 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4311 | 6.4311 | 6.4311 | 0.0 | 97.00 Neigh | 0.0043061 | 0.0043061 | 0.0043061 | 0.0 | 0.06 Comm | 0.049766 | 0.049766 | 0.049766 | 0.0 | 0.75 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.1434 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592458 -2.9822179 -2.9822179 3.7854863 -1.9400028 2.4331727 10.863289 -2.9822179 0 592500 -2.9822668 -2.9822668 -0.23210518 -0.31026941 -0.25870725 -0.12733888 -2.9822668 0 592600 -2.9822692 -2.9822692 -0.070660291 -0.077510113 -0.019279992 -0.11519077 -2.9822692 0 592700 -2.9822695 -2.9822695 0.051653037 0.13447426 0.053378042 -0.032893188 -2.9822695 0 592800 -2.9822696 -2.9822696 0.0052676456 -0.0054579587 -0.0031729316 0.024433827 -2.9822696 0 592900 -2.9822696 -2.9822696 -0.0075528342 -0.0079821279 -0.008386269 -0.0062901058 -2.9822696 0 593000 -2.9822696 -2.9822696 3.6399956e-05 7.3255882e-05 7.6949844e-05 -4.1005859e-05 -2.9822696 0 593100 -2.9822696 -2.9822696 -1.3253572e-06 -3.1370299e-06 -2.6056376e-06 1.7665958e-06 -2.9822696 0 593162 -2.9822696 -2.9822696 2.1606417e-08 1.321632e-07 1.4702703e-07 -2.1437097e-07 -2.9822696 0 Loop time of 4.66941 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98221787753 -2.98226961457 -2.98226961457 Force two-norm initial, final = 0.016037 6.55594e-10 Force max component initial, final = 0.0149084 2.94188e-10 Final line search alpha, max atom move = 0.5 1.47094e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5266 | 4.5266 | 4.5266 | 0.0 | 96.94 Neigh | 0.0046775 | 0.0046775 | 0.0046775 | 0.0 | 0.10 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.76 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593162 -2.9814989 -2.9814989 2.8018291 -1.4958059 1.764555 8.1367384 -2.9814989 0 593200 -2.9815278 -2.9815278 -0.12397245 -0.29524824 -0.29668859 0.22001948 -2.9815278 0 593300 -2.9815289 -2.9815289 0.014303211 0.095417583 -0.1092003 0.056692354 -2.9815289 0 593400 -2.9815289 -2.9815289 0.021210186 0.043991038 0.036907754 -0.017268234 -2.9815289 0 593500 -2.981529 -2.981529 -0.0086612401 -0.013914581 -0.00057368081 -0.011495458 -2.981529 0 593600 -2.981529 -2.981529 -0.0090250668 -0.007878274 -0.0080222648 -0.011174662 -2.981529 0 593700 -2.981529 -2.981529 -0.00026792664 0.0010980288 0.00089762417 -0.0027994329 -2.981529 0 593800 -2.981529 -2.981529 0.00037353588 0.00071881566 0.00069059428 -0.00028880231 -2.981529 0 593866 -2.981529 -2.981529 -2.5624681e-05 -3.1061828e-06 -6.0863836e-06 -6.7681476e-05 -2.981529 0 Loop time of 4.78828 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98149892408 -2.98152897185 -2.98152897185 Force two-norm initial, final = 0.0120203 1.13445e-07 Force max component initial, final = 0.0111694 9.29053e-08 Final line search alpha, max atom move = 0.5 4.64527e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6449 | 4.6449 | 4.6449 | 0.0 | 97.01 Neigh | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 0.08 Comm | 0.035659 | 0.035659 | 0.035659 | 0.0 | 0.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.02 Other | | 0.1032 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593866 -2.9810188 -2.9810188 1.8756957 -0.9575707 1.1520866 5.4325713 -2.9810188 0 593900 -2.9810317 -2.9810317 -0.054991277 -0.11113458 -0.017392473 -0.036446776 -2.9810317 0 594000 -2.9810323 -2.9810323 0.012730648 0.021311341 0.012369182 0.0045114218 -2.9810323 0 594100 -2.9810323 -2.9810323 -0.00013329357 -0.00022235541 -0.0001322 -4.5325298e-05 -2.9810323 0 594200 -2.9810323 -2.9810323 1.260296e-05 2.1731996e-05 8.9251034e-06 7.1517811e-06 -2.9810323 0 594236 -2.9810323 -2.9810323 -4.3335657e-06 6.5166965e-07 -8.6558678e-06 -4.9964989e-06 -2.9810323 0 Loop time of 2.34428 on 1 procs for 370 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.981018756 -2.98103230171 -2.98103230171 Force two-norm initial, final = 0.00800851 1.94185e-08 Force max component initial, final = 0.00745876 1.18856e-08 Final line search alpha, max atom move = 0.5 5.9428e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2729 | 2.2729 | 2.2729 | 0.0 | 96.96 Neigh | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.08 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Other | | 0.05119 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 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 : 594236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594236 -2.9807849 -2.9807849 0.89045169 -0.59088578 0.54704253 2.7151983 -2.9807849 0 594300 -2.9807881 -2.9807881 -0.02384663 -0.027858056 -0.054241457 0.010559622 -2.9807881 0 594400 -2.9807882 -2.9807882 -0.018879957 -0.012958101 -0.009432684 -0.034249087 -2.9807882 0 594500 -2.9807882 -2.9807882 -0.0073328141 0.0028345496 -0.0059503056 -0.018882686 -2.9807882 0 594600 -2.9807882 -2.9807882 -0.038491514 -0.015821957 -0.056520759 -0.043131826 -2.9807882 0 594700 -2.9807882 -2.9807882 0.0004752007 -0.0035810827 0.0030423021 0.0019643827 -2.9807882 0 594800 -2.9807882 -2.9807882 0.00036468223 -0.00068163974 0.0021745619 -0.00039887549 -2.9807882 0 594900 -2.9807882 -2.9807882 -0.00035023309 -0.00036348367 -0.00036046453 -0.00032675108 -2.9807882 0 594940 -2.9807882 -2.9807882 -1.8176455e-05 -3.3753527e-05 9.0844975e-06 -2.9860335e-05 -2.9807882 0 Loop time of 4.59794 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98078491804 -2.98078823547 -2.98078823547 Force two-norm initial, final = 0.00401788 1.61766e-07 Force max component initial, final = 0.00372836 4.6352e-08 Final line search alpha, max atom move = 0.5 2.3176e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4654 | 4.4654 | 4.4654 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.098 | | | 2.13 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: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594940 -2.9807994 -2.9807994 0.039251421 0.082386769 0.052359715 -0.016992221 -2.9807994 0 595000 -2.9807994 -2.9807994 -0.00015306118 -0.0003006859 0.00017597416 -0.00033447178 -2.9807994 0 595100 -2.9807994 -2.9807994 -5.8863213e-06 -3.2226859e-05 3.5730487e-05 -2.1162591e-05 -2.9807994 0 595139 -2.9807994 -2.9807994 2.9028818e-05 3.4968242e-05 1.2661861e-05 3.9456351e-05 -2.9807994 0 Loop time of 1.29113 on 1 procs for 199 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 = -2.98079937661 -2.98079937861 -2.98079937861 Force two-norm initial, final = 0.000138879 9.40703e-08 Force max component initial, final = 0.000113136 5.41828e-08 Final line search alpha, max atom move = 1 5.41828e-08 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096586 | 0.0096586 | 0.0096586 | 0.0 | 0.75 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.04 Other | | 0.02769 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595139 -2.9810618 -2.9810618 -0.91445944 0.59257684 -0.51742966 -2.8185255 -2.9810618 0 595200 -2.9810655 -2.9810655 -0.039077447 -0.015392251 -0.047054439 -0.054785652 -2.9810655 0 595300 -2.9810655 -2.9810655 -0.011546197 -0.038053697 -0.016030107 0.019445212 -2.9810655 0 595400 -2.9810655 -2.9810655 2.7666011e-05 -0.0030797657 0.0013907529 0.0017720109 -2.9810655 0 595500 -2.9810655 -2.9810655 -5.4331105e-05 0.00025772581 0.00012331633 -0.00054403545 -2.9810655 0 595600 -2.9810655 -2.9810655 6.2079015e-05 0.00017121152 0.00015075243 -0.00013572691 -2.9810655 0 595700 -2.9810655 -2.9810655 3.8541264e-07 1.2554035e-06 1.0546871e-06 -1.1538527e-06 -2.9810655 0 595800 -2.9810655 -2.9810655 3.7294029e-08 8.8715886e-08 8.064021e-08 -5.7474009e-08 -2.9810655 0 595843 -2.9810655 -2.9810655 4.2943269e-09 1.2580059e-08 1.155903e-08 -1.1256109e-08 -2.9810655 0 Loop time of 4.9479 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98106183319 -2.98106551795 -2.98106551795 Force two-norm initial, final = 0.00415199 3.72412e-11 Force max component initial, final = 0.00387049 1.7274e-11 Final line search alpha, max atom move = 0.5 8.63698e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8026 | 4.8026 | 4.8026 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.1076 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595843 -2.9815713 -2.9815713 -1.8657887 0.94880254 -1.1419279 -5.4042407 -2.9815713 0 595900 -2.9815849 -2.9815849 -0.048013956 -0.17662768 -0.043972542 0.076558357 -2.9815849 0 596000 -2.9815853 -2.9815853 -0.018207381 -0.047602621 0.040134021 -0.047153543 -2.9815853 0 596100 -2.9815853 -2.9815853 -0.0011165736 0.00071686106 -0.00017644074 -0.0038901413 -2.9815853 0 596200 -2.9815853 -2.9815853 0.00039554072 0.00021786817 0.00027920412 0.00068954985 -2.9815853 0 596300 -2.9815853 -2.9815853 0.00014956594 -0.00018286767 0.00020231926 0.00042924622 -2.9815853 0 596400 -2.9815853 -2.9815853 1.590249e-05 5.3828851e-06 2.3097304e-05 1.922728e-05 -2.9815853 0 596500 -2.9815853 -2.9815853 6.3599025e-06 5.2087687e-06 2.2214484e-05 -8.3435448e-06 -2.9815853 0 596550 -2.9815853 -2.9815853 2.1054679e-08 1.6023972e-08 2.4756042e-08 2.2384022e-08 -2.9815853 0 Loop time of 4.82745 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98157130107 -2.9815853283 -2.9815853283 Force two-norm initial, final = 0.00795678 4.61803e-10 Force max component initial, final = 0.00742079 1.12539e-10 Final line search alpha, max atom move = 0.5 5.62695e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6839 | 4.6839 | 4.6839 | 0.0 | 97.03 Neigh | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.05 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 0.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.1043 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 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 : 596550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596550 -2.982318 -2.982318 -2.7859771 1.3334198 -1.7102419 -7.9811093 -2.982318 0 596600 -2.9823465 -2.9823465 0.76299622 0.35651185 0.77392145 1.1585554 -2.9823465 0 596700 -2.9823481 -2.9823481 -0.022151244 -0.058776755 -0.058897148 0.05122017 -2.9823481 0 596800 -2.9823482 -2.9823482 -0.030373883 -0.036133876 -0.019301634 -0.035686139 -2.9823482 0 596900 -2.9823482 -2.9823482 0.0097151633 0.0024246294 0.011675511 0.015045349 -2.9823482 0 597000 -2.9823482 -2.9823482 0.0067263318 0.0017881322 0.013271267 0.0051195965 -2.9823482 0 597100 -2.9823482 -2.9823482 0.00032046233 0.0003075707 -0.00074680774 0.001400624 -2.9823482 0 597200 -2.9823482 -2.9823482 -0.0010406714 -0.0020559532 -0.00067865272 -0.00038740837 -2.9823482 0 597257 -2.9823482 -2.9823482 6.1947125e-06 -4.1477079e-06 2.3747753e-05 -1.0159075e-06 -2.9823482 0 Loop time of 4.73061 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98231797239 -2.98234820053 -2.98234820053 Force two-norm initial, final = 0.0117286 3.08745e-07 Force max component initial, final = 0.0109577 6.16616e-08 Final line search alpha, max atom move = 0.5 3.08308e-08 Iterations, force evaluations = 707 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.589 | 4.589 | 4.589 | 0.0 | 97.01 Neigh | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.04 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.02 Other | | 0.103 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 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 : 597257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597257 -2.9832842 -2.9832842 -3.4944068 1.840312 -2.229066 -10.094466 -2.9832842 0 597300 -2.9833297 -2.9833297 0.15917959 -0.22145609 0.96079291 -0.26179806 -2.9833297 0 597400 -2.9833336 -2.9833336 0.25241172 0.15298777 0.38538952 0.21885787 -2.9833336 0 597500 -2.9833338 -2.9833338 0.014744202 0.007030104 0.021363732 0.01583877 -2.9833338 0 597600 -2.9833338 -2.9833338 0.018600413 0.010128838 0.023921443 0.021750956 -2.9833338 0 597700 -2.9833338 -2.9833338 -0.013554906 -0.011154888 -0.0028840884 -0.026625743 -2.9833338 0 597800 -2.9833338 -2.9833338 0.0032729108 0.0070208934 6.7570243e-05 0.0027302687 -2.9833338 0 597900 -2.9833338 -2.9833338 -0.00017511082 -0.0013412926 0.00072980305 8.6157063e-05 -2.9833338 0 598000 -2.9833338 -2.9833338 5.0874125e-05 4.8797998e-05 0.00012168873 -1.7864349e-05 -2.9833338 0 598100 -2.9833338 -2.9833338 4.0260917e-05 3.7484446e-05 6.3618308e-05 1.9679997e-05 -2.9833338 0 598200 -2.9833338 -2.9833338 3.9815882e-09 3.5121396e-09 4.6607909e-09 3.771834e-09 -2.9833338 0 598291 -2.9833338 -2.9833338 -2.9750345e-10 -2.7922611e-10 -8.2825825e-10 2.14974e-10 -2.9833338 0 Loop time of 6.94492 on 1 procs for 1034 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 = -2.98328424786 -2.9833338181 -2.9833338181 Force two-norm initial, final = 0.0148918 1.27352e-12 Force max component initial, final = 0.0138566 1.1367e-12 Final line search alpha, max atom move = 1 1.1367e-12 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7382 | 6.7382 | 6.7382 | 0.0 | 97.02 Neigh | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.02 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 0.75 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.1516 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 598291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598291 -2.9844323 -2.9844323 -4.0694843 2.2774309 -2.7521749 -11.733709 -2.9844323 0 598300 -2.9844796 -2.9844796 -1.6738882 -1.4152191 -0.29308802 -3.3133573 -2.9844796 0 598400 -2.9844991 -2.9844991 0.34346714 0.052326432 0.35529347 0.62278153 -2.9844991 0 598500 -2.9844999 -2.9844999 0.073030946 -0.022944486 0.16838702 0.073650303 -2.9844999 0 598600 -2.9845004 -2.9845004 0.041951833 0.099605842 0.00085566205 0.025393996 -2.9845004 0 598700 -2.9845007 -2.9845007 0.037521614 -0.0069279637 0.097910176 0.021582629 -2.9845007 0 598800 -2.9845008 -2.9845008 0.016001966 0.043459552 0.0019474269 0.0025989186 -2.9845008 0 598900 -2.9845008 -2.9845008 0.01945665 0.020601301 -0.00052578158 0.038294429 -2.9845008 0 599000 -2.9845008 -2.9845008 -0.0065138132 0.0046457343 -0.01933817 -0.0048490037 -2.9845008 0 599100 -2.9845008 -2.9845008 0.0056664844 0.013380921 -0.000683682 0.004302214 -2.9845008 0 599200 -2.9845008 -2.9845008 0.00099707628 -2.2366535e-05 0.0014100317 0.0016035637 -2.9845008 0 599300 -2.9845008 -2.9845008 1.982541e-06 0.00015187337 -0.00020322403 5.7298282e-05 -2.9845008 0 599346 -2.9845008 -2.9845008 -3.1628102e-06 1.3830475e-05 -2.1087395e-05 -2.23151e-06 -2.9845008 0 Loop time of 6.8857 on 1 procs for 1055 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98443233748 -2.98450079217 -2.98450079217 Force two-norm initial, final = 0.0173939 6.99498e-08 Force max component initial, final = 0.0161027 2.89326e-08 Final line search alpha, max atom move = 0.5 1.44663e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6781 | 6.6781 | 6.6781 | 0.0 | 96.98 Neigh | 0.0038421 | 0.0038421 | 0.0038421 | 0.0 | 0.06 Comm | 0.052615 | 0.052615 | 0.052615 | 0.0 | 0.76 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.02 Other | | 0.1498 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599346 -2.9856921 -2.9856921 -4.4585306 2.6380362 -3.3125405 -12.701087 -2.9856921 0 599400 -2.9857669 -2.9857669 0.87716212 0.73038009 -0.14367413 2.0447804 -2.9857669 0 599500 -2.9857725 -2.9857725 -0.065200256 -0.24689619 0.076339042 -0.025043618 -2.9857725 0 599600 -2.985773 -2.985773 0.041043732 -0.074312023 0.061217802 0.13622542 -2.985773 0 599700 -2.985773 -2.985773 -0.0019832644 -0.0017320821 -0.0018014674 -0.0024162438 -2.985773 0 599800 -2.985773 -2.985773 0.0029909148 0.00061736567 0.001130738 0.0072246408 -2.985773 0 599900 -2.985773 -2.985773 -0.00027448259 -0.0003058954 -5.3858983e-05 -0.00046369341 -2.985773 0 600000 -2.985773 -2.985773 0.00015765128 0.00021260645 6.5026155e-05 0.00019532124 -2.985773 0 600057 -2.985773 -2.985773 -8.990779e-08 1.6783865e-07 -2.0466899e-07 -2.3289303e-07 -2.985773 0 Loop time of 4.75416 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98569211234 -2.98577303125 -2.98577303125 Force two-norm initial, final = 0.0189708 1.02187e-08 Force max component initial, final = 0.0174253 2.31154e-09 Final line search alpha, max atom move = 0.5 1.15577e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.609 | 4.609 | 4.609 | 0.0 | 96.95 Neigh | 0.0043049 | 0.0043049 | 0.0043049 | 0.0 | 0.09 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1041 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600057 -2.9869392 -2.9869392 -4.2761485 3.1140034 -3.6064237 -12.336025 -2.9869392 0 600100 -2.9870085 -2.9870085 -0.60367285 -1.2149884 -0.28941839 -0.3066118 -2.9870085 0 600200 -2.987015 -2.987015 0.095631308 0.44413127 -0.11382598 -0.043411364 -2.987015 0 600300 -2.9870159 -2.9870159 -0.0052860313 -0.13273154 0.0020515817 0.11482186 -2.9870159 0 600400 -2.987016 -2.987016 -0.023988055 -0.0040635888 0.0084615958 -0.076362172 -2.987016 0 600500 -2.987016 -2.987016 -0.0077999715 0.0026765222 0.0027410347 -0.028817471 -2.987016 0 600600 -2.987016 -2.987016 0.00019223751 0.00017352181 0.00017716989 0.00022602084 -2.987016 0 600686 -2.987016 -2.987016 -2.5561738e-05 -2.3639573e-05 -2.4075501e-05 -2.897014e-05 -2.987016 0 Loop time of 4.35019 on 1 procs for 629 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 = -2.98693922042 -2.98701599064 -2.98701599064 Force two-norm initial, final = 0.0187176 6.10418e-08 Force max component initial, final = 0.0169193 3.97362e-08 Final line search alpha, max atom move = 1 3.97362e-08 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2218 | 4.2218 | 4.2218 | 0.0 | 97.05 Neigh | 0.0039108 | 0.0039108 | 0.0039108 | 0.0 | 0.09 Comm | 0.031478 | 0.031478 | 0.031478 | 0.0 | 0.72 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.01 Other | | 0.09219 | | | 2.12 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: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600686 -2.9879692 -2.9879692 -3.4028253 3.4863574 -3.8284609 -9.8663722 -2.9879692 0 600700 -2.9880123 -2.9880123 -2.8155078 -2.6389688 -3.4876288 -2.3199258 -2.9880123 0 600800 -2.9880201 -2.9880201 0.003506916 -0.014434193 0.0044548598 0.020500081 -2.9880201 0 600900 -2.9880201 -2.9880201 -0.0088079046 -0.010303435 -0.0055998568 -0.010520422 -2.9880201 0 601000 -2.9880201 -2.9880201 0.00028504932 0.00046571486 0.00047645335 -8.7020243e-05 -2.9880201 0 601042 -2.9880201 -2.9880201 2.7599882e-07 -4.4633281e-08 9.9045896e-07 -1.1782922e-07 -2.9880201 0 Loop time of 2.43299 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98796917076 -2.98802011825 -2.98802011825 Force two-norm initial, final = 0.0157394 2.40111e-08 Force max component initial, final = 0.0135282 4.57024e-09 Final line search alpha, max atom move = 0.5 2.28512e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.358 | 2.358 | 2.358 | 0.0 | 96.92 Neigh | 0.0039411 | 0.0039411 | 0.0039411 | 0.0 | 0.16 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.76 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Other | | 0.05209 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601042 -2.9885129 -2.9885129 -1.73204 3.6995966 -3.7533391 -5.1423776 -2.9885129 0 601100 -2.9885268 -2.9885268 0.022163021 -0.041620594 0.036481422 0.071628235 -2.9885268 0 601200 -2.9885272 -2.9885272 -0.0083661961 -0.041866769 0.016425384 0.0003427959 -2.9885272 0 601300 -2.9885272 -2.9885272 -0.0098054539 -0.0096051228 -0.0053184661 -0.014492773 -2.9885272 0 601400 -2.9885272 -2.9885272 0.00058426241 0.00075680043 -0.00040091678 0.0013969036 -2.9885272 0 601435 -2.9885272 -2.9885272 -0.00065121313 -0.0009261104 -0.00041815072 -0.00060937826 -2.9885272 0 Loop time of 2.63897 on 1 procs for 393 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9885129014 -2.9885272354 -2.9885272354 Force two-norm initial, final = 0.0102874 1.66136e-06 Force max component initial, final = 0.00704933 1.26915e-06 Final line search alpha, max atom move = 1 1.26915e-06 Iterations, force evaluations = 393 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5575 | 2.5575 | 2.5575 | 0.0 | 96.91 Neigh | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.08 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.82 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Other | | 0.05721 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601435 -2.988306 -2.988306 0.84552279 3.753847 -3.2813239 2.0640453 -2.988306 0 601500 -2.9883087 -2.9883087 0.0040215559 0.084858443 -0.017665788 -0.055127987 -2.9883087 0 601600 -2.9883088 -2.9883088 -0.020404036 -0.042150561 -0.012230207 -0.0068313394 -2.9883088 0 601700 -2.9883088 -2.9883088 0.0089274484 0.0073106847 0.0089436318 0.010528029 -2.9883088 0 601800 -2.9883088 -2.9883088 -0.00045140301 -0.00096524724 -4.0173674e-06 -0.00038494443 -2.9883088 0 601900 -2.9883088 -2.9883088 -0.00012561829 -6.514643e-06 -0.00023415499 -0.00013618523 -2.9883088 0 602000 -2.9883088 -2.9883088 -9.7579356e-05 -6.0619045e-06 -0.00020161639 -8.5059777e-05 -2.9883088 0 602100 -2.9883088 -2.9883088 -9.5330603e-07 -3.0308503e-07 -1.5857896e-06 -9.7104345e-07 -2.9883088 0 602141 -2.9883088 -2.9883088 1.0472657e-10 1.0612497e-07 3.8703179e-08 -1.4451397e-07 -2.9883088 0 Loop time of 4.6113 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98830604466 -2.98830877688 -2.98830877688 Force two-norm initial, final = 0.0074394 9.01641e-10 Force max component initial, final = 0.00514533 1.98082e-10 Final line search alpha, max atom move = 0.5 9.90408e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 0.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.09945 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602141 -2.9872433 -2.9872433 3.9044631 3.4664868 -2.4744917 10.721394 -2.9872433 0 602200 -2.987295 -2.987295 -0.013606282 -0.18250424 -0.0010895798 0.14277498 -2.987295 0 602300 -2.9872958 -2.9872958 0.062902472 0.018355479 0.054613481 0.11573846 -2.9872958 0 602400 -2.9872958 -2.9872958 0.0027484364 0.01576428 0.013485768 -0.021004739 -2.9872958 0 602500 -2.9872958 -2.9872958 0.0049405141 0.0080131513 0.0049953152 0.0018130758 -2.9872958 0 602600 -2.9872958 -2.9872958 -0.0010199911 -0.00082200849 -0.00085127854 -0.0013866864 -2.9872958 0 602700 -2.9872958 -2.9872958 0.0023233122 0.0017809752 0.0033296314 0.0018593298 -2.9872958 0 602800 -2.9872958 -2.9872958 -4.571613e-05 -9.2870311e-05 -1.3620784e-05 -3.0657294e-05 -2.9872958 0 602848 -2.9872958 -2.9872958 1.2868449e-09 4.7241892e-09 6.8983748e-09 -7.7620292e-09 -2.9872958 0 Loop time of 4.71115 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98724329134 -2.98729577549 -2.98729577549 Force two-norm initial, final = 0.0163414 1.30709e-09 Force max component initial, final = 0.0146963 3.09093e-10 Final line search alpha, max atom move = 0.5 1.54546e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5684 | 4.5684 | 4.5684 | 0.0 | 96.97 Neigh | 0.0034838 | 0.0034838 | 0.0034838 | 0.0 | 0.07 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 0.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.02 Other | | 0.1028 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602848 -2.985482 -2.985482 6.6219321 2.6905315 -1.5477201 18.722985 -2.985482 0 602900 -2.9856285 -2.9856285 0.092523097 0.44707849 -0.4431121 0.2736029 -2.9856285 0 603000 -2.9856315 -2.9856315 0.0035279721 0.052386731 -0.02135435 -0.020448465 -2.9856315 0 603100 -2.9856315 -2.9856315 -0.016499536 -0.050979513 0.0085263498 -0.0070454446 -2.9856315 0 603200 -2.9856315 -2.9856315 -0.0036820425 -0.005363455 0.00075125138 -0.006433924 -2.9856315 0 603300 -2.9856315 -2.9856315 -0.0027501951 -0.0049973284 -0.0012762604 -0.0019769964 -2.9856315 0 603400 -2.9856316 -2.9856316 -1.0098396e-05 0.00076138832 -0.0020166535 0.00122497 -2.9856316 0 603500 -2.9856316 -2.9856316 0.00010149356 0.00018240679 -0.00012495063 0.00024702451 -2.9856316 0 603555 -2.9856316 -2.9856316 -5.2880068e-07 -6.4347826e-07 3.9868509e-07 -1.3416089e-06 -2.9856316 0 Loop time of 4.74345 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98548196302 -2.9856315505 -2.9856315505 Force two-norm initial, final = 0.0269796 4.60537e-08 Force max component initial, final = 0.0256704 1.27882e-08 Final line search alpha, max atom move = 0.5 6.39409e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5954 | 4.5954 | 4.5954 | 0.0 | 96.88 Neigh | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 0.21 Comm | 0.035963 | 0.035963 | 0.035963 | 0.0 | 0.76 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.02 Other | | 0.1013 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603555 -2.9833422 -2.9833422 8.2775331 1.6180768 -0.76701519 23.981538 -2.9833422 0 603600 -2.9835712 -2.9835712 -0.1246291 -0.6969035 0.6096137 -0.28659748 -2.9835712 0 603700 -2.9835786 -2.9835786 0.024505724 -0.0073854106 0.013879195 0.067023388 -2.9835786 0 603800 -2.9835786 -2.9835786 0.032510371 0.061398979 0.0262665 0.0098656346 -2.9835786 0 603900 -2.9835786 -2.9835786 -0.0010608956 0.0016388822 0.00053897391 -0.005360543 -2.9835786 0 604000 -2.9835786 -2.9835786 0.0017643615 0.0024143145 0.0011245894 0.0017541805 -2.9835786 0 604100 -2.9835786 -2.9835786 -1.4032178e-05 9.9813319e-05 -9.40493e-05 -4.7860553e-05 -2.9835786 0 604200 -2.9835786 -2.9835786 -3.0986732e-05 -2.2507515e-05 -7.3395353e-05 2.942674e-06 -2.9835786 0 604279 -2.9835786 -2.9835786 -4.2965305e-07 -1.2674521e-06 -1.1712434e-06 1.1497364e-06 -2.9835786 0 Loop time of 4.84741 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98334215677 -2.9835786327 -2.9835786327 Force two-norm initial, final = 0.0342187 9.18315e-09 Force max component initial, final = 0.0328928 2.39092e-09 Final line search alpha, max atom move = 0.5 1.19546e-09 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6977 | 4.6977 | 4.6977 | 0.0 | 96.91 Neigh | 0.0064392 | 0.0064392 | 0.0064392 | 0.0 | 0.13 Comm | 0.036735 | 0.036735 | 0.036735 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.1056 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604279 -2.9811217 -2.9811217 9.0543325 0.75744924 -0.16223898 26.567787 -2.9811217 0 604300 -2.9813735 -2.9813735 -0.52942153 -0.5215271 -0.68466238 -0.3820751 -2.9813735 0 604400 -2.9813992 -2.9813992 0.20648093 0.017890446 0.21809611 0.38345623 -2.9813992 0 604500 -2.9814 -2.9814 -0.064572287 0.02287557 -0.066242473 -0.15034996 -2.9814 0 604600 -2.9814001 -2.9814001 0.032010075 -0.054487652 0.0029469577 0.14757092 -2.9814001 0 604700 -2.9814001 -2.9814001 0.016514785 0.014419276 0.013365326 0.021759752 -2.9814001 0 604800 -2.9814002 -2.9814002 0.0009936419 0.0018226645 0.0018257118 -0.00066745056 -2.9814002 0 604900 -2.9814002 -2.9814002 -0.0011252154 -0.00028685247 -0.0002346016 -0.0028541922 -2.9814002 0 604947 -2.9814002 -2.9814002 0.00016468114 0.00031166138 0.0003317771 -0.00014939507 -2.9814002 0 Loop time of 4.3595 on 1 procs for 668 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 = -2.98112168722 -2.98140015412 -2.98140015412 Force two-norm initial, final = 0.0377971 8.28987e-07 Force max component initial, final = 0.036458 4.55517e-07 Final line search alpha, max atom move = 1 4.55517e-07 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2204 | 4.2204 | 4.2204 | 0.0 | 96.81 Neigh | 0.009347 | 0.009347 | 0.009347 | 0.0 | 0.21 Comm | 0.033555 | 0.033555 | 0.033555 | 0.0 | 0.77 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.02 Other | | 0.0953 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604947 -2.9790107 -2.9790107 8.6706079 -0.40405535 0.049478869 26.3664 -2.9790107 0 605000 -2.9792785 -2.9792785 0.40428046 0.19276269 0.64875324 0.37132545 -2.9792785 0 605100 -2.9792834 -2.9792834 0.071697963 0.028110772 0.083056076 0.10392704 -2.9792834 0 605200 -2.9792834 -2.9792834 -0.00058684568 -0.00044967997 0.0028037424 -0.0041145995 -2.9792834 0 605300 -2.9792834 -2.9792834 -3.3144603e-05 -0.00030254363 0.0002957482 -9.2638378e-05 -2.9792834 0 605400 -2.9792834 -2.9792834 4.7002664e-06 4.9908067e-05 2.1499364e-05 -5.7306632e-05 -2.9792834 0 605500 -2.9792834 -2.9792834 1.2421626e-06 -1.4776283e-06 -1.0495178e-06 6.253634e-06 -2.9792834 0 605557 -2.9792834 -2.9792834 -2.6148105e-07 -3.5616023e-07 -1.0116409e-07 -3.2711881e-07 -2.9792834 0 Loop time of 3.93359 on 1 procs for 610 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 = -2.97901071266 -2.9792834101 -2.9792834101 Force two-norm initial, final = 0.0374984 7.25379e-10 Force max component initial, final = 0.0362016 4.89349e-10 Final line search alpha, max atom move = 1 4.89349e-10 Iterations, force evaluations = 610 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8116 | 3.8116 | 3.8116 | 0.0 | 96.90 Neigh | 0.0049171 | 0.0049171 | 0.0049171 | 0.0 | 0.13 Comm | 0.030092 | 0.030092 | 0.030092 | 0.0 | 0.76 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.02 Other | | 0.08623 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605557 -2.9771031 -2.9771031 8.1318518 -0.82567713 0.25584295 24.96539 -2.9771031 0 605600 -2.9773256 -2.9773256 0.061793697 0.62304357 -0.45796291 0.02030043 -2.9773256 0 605700 -2.9773393 -2.9773393 0.036251297 -0.043001839 -0.28961653 0.44137226 -2.9773393 0 605800 -2.9773404 -2.9773404 0.019472362 0.25315863 -0.014398009 -0.18034353 -2.9773404 0 605900 -2.9773409 -2.9773409 0.085335385 0.023620573 0.13212005 0.10026554 -2.9773409 0 606000 -2.977341 -2.977341 0.0025929592 0.0030034874 0.0061005715 -0.0013251814 -2.977341 0 606100 -2.977341 -2.977341 -0.0018827062 -0.0017330569 -0.0019451953 -0.0019698664 -2.977341 0 606200 -2.977341 -2.977341 0.00033446122 0.00042204378 0.00019669126 0.0003846486 -2.977341 0 606263 -2.977341 -2.977341 -1.9408932e-09 7.4241849e-07 -4.5194917e-07 -2.96292e-07 -2.977341 0 Loop time of 4.77238 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97710309932 -2.97734102505 -2.97734102505 Force two-norm initial, final = 0.0354885 2.16063e-08 Force max component initial, final = 0.0342973 5.13885e-09 Final line search alpha, max atom move = 0.5 2.56943e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6274 | 4.6274 | 4.6274 | 0.0 | 96.96 Neigh | 0.0052207 | 0.0052207 | 0.0052207 | 0.0 | 0.11 Comm | 0.0358 | 0.0358 | 0.0358 | 0.0 | 0.75 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.1031 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606263 -2.9768764 -2.9768764 1.7632414 0.43573758 -0.56887661 5.4228634 -2.9768764 0 606300 -2.9768882 -2.9768882 -0.00044170689 0.12272373 0.09242865 -0.2164775 -2.9768882 0 606400 -2.9768891 -2.9768891 0.057087713 0.059481933 0.064843897 0.046937308 -2.9768891 0 606500 -2.9768891 -2.9768891 0.0053281643 -0.0086350757 0.00030624055 0.024313328 -2.9768891 0 606600 -2.9768891 -2.9768891 -0.010708584 -0.020941116 -0.013790623 0.0026059873 -2.9768891 0 606700 -2.9768891 -2.9768891 -0.00020668775 -0.0003275165 -0.00011032881 -0.00018221795 -2.9768891 0 606800 -2.9768891 -2.9768891 -1.7907354e-05 -3.2604894e-05 7.9934717e-06 -2.9110642e-05 -2.9768891 0 606900 -2.9768891 -2.9768891 2.148631e-07 1.6501557e-06 1.1856198e-06 -2.1911862e-06 -2.9768891 0 606967 -2.9768891 -2.9768891 2.4684392e-10 2.0520469e-09 -1.1000301e-09 -2.1148506e-10 -2.9768891 0 Loop time of 4.72026 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97687642725 -2.97688908214 -2.97688908214 Force two-norm initial, final = 0.00776848 1.00049e-11 Force max component initial, final = 0.00745392 3.2272e-12 Final line search alpha, max atom move = 0.5 1.6136e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5792 | 4.5792 | 4.5792 | 0.0 | 97.01 Neigh | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.04 Comm | 0.035846 | 0.035846 | 0.035846 | 0.0 | 0.76 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.02 Other | | 0.1022 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 606967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606967 -2.9749804 -2.9749804 7.258524 -0.9772076 0.18960149 22.563178 -2.9749804 0 607000 -2.9751632 -2.9751632 -1.152468 -1.8472535 -1.009771 -0.60037951 -2.9751632 0 607100 -2.9751746 -2.9751746 0.056184081 0.086385533 0.086804052 -0.0046373422 -2.9751746 0 607200 -2.9751747 -2.9751747 0.0016561827 0.0032813967 -0.00027882032 0.0019659717 -2.9751747 0 607300 -2.9751747 -2.9751747 6.3814027e-06 9.8182844e-06 1.5970664e-05 -6.6447407e-06 -2.9751747 0 607400 -2.9751747 -2.9751747 9.2687816e-06 8.3486167e-06 1.4905759e-05 4.5519688e-06 -2.9751747 0 607500 -2.9751747 -2.9751747 2.7737018e-06 4.4084635e-06 -2.5369392e-06 6.4495812e-06 -2.9751747 0 607600 -2.9751747 -2.9751747 -3.2258325e-07 -5.9774521e-07 -7.686862e-07 3.9868165e-07 -2.9751747 0 607673 -2.9751747 -2.9751747 3.7592225e-10 3.2028835e-10 2.9578402e-10 5.1169436e-10 -2.9751747 0 Loop time of 4.77735 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97498042313 -2.97517466879 -2.97517466879 Force two-norm initial, final = 0.0320752 1.29442e-11 Force max component initial, final = 0.0310181 3.11757e-12 Final line search alpha, max atom move = 0.5 1.55878e-12 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.63 | 4.63 | 4.63 | 0.0 | 96.92 Neigh | 0.006429 | 0.006429 | 0.006429 | 0.0 | 0.13 Comm | 0.036427 | 0.036427 | 0.036427 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607673 -2.9735671 -2.9735671 6.1727926 -1.1453848 0.23547276 19.42829 -2.9735671 0 607700 -2.9736986 -2.9736986 0.71212142 0.11359431 0.26465981 1.7581101 -2.9736986 0 607800 -2.9737111 -2.9737111 -0.16652709 -0.11537506 -0.5051411 0.12093489 -2.9737111 0 607900 -2.9737121 -2.9737121 -0.027216737 0.024822626 -0.035716577 -0.070756258 -2.9737121 0 608000 -2.9737121 -2.9737121 0.046604032 0.075722561 0.070075589 -0.0059860532 -2.9737121 0 608100 -2.9737122 -2.9737122 0.015380708 -0.00035688887 0.051849462 -0.0053504486 -2.9737122 0 608200 -2.9737122 -2.9737122 3.3677396e-05 9.9887082e-06 0.00011036523 -1.9321753e-05 -2.9737122 0 608300 -2.9737122 -2.9737122 5.5747796e-08 3.4504411e-08 1.691795e-07 -3.6440519e-08 -2.9737122 0 608326 -2.9737122 -2.9737122 2.9743699e-08 4.4161135e-08 6.0736042e-08 -1.566608e-08 -2.9737122 0 Loop time of 4.26061 on 1 procs for 653 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 = -2.97356708441 -2.97371216906 -2.97371216906 Force two-norm initial, final = 0.0276356 1.43156e-10 Force max component initial, final = 0.026722 8.35704e-11 Final line search alpha, max atom move = 1 8.35704e-11 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1269 | 4.1269 | 4.1269 | 0.0 | 96.86 Neigh | 0.0079751 | 0.0079751 | 0.0079751 | 0.0 | 0.19 Comm | 0.032829 | 0.032829 | 0.032829 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.09208 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 608326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608326 -2.9723972 -2.9723972 5.0872706 -1.2199693 0.25203795 16.229743 -2.9723972 0 608400 -2.9724966 -2.9724966 -0.3004551 -0.27430367 -0.34568246 -0.28137919 -2.9724966 0 608500 -2.9724984 -2.9724984 -0.082566378 -0.15845404 -0.069984309 -0.019260781 -2.9724984 0 608600 -2.972499 -2.972499 -0.078841469 -0.081924075 -0.15528708 0.00068674534 -2.972499 0 608700 -2.9724993 -2.9724993 0.06310498 0.053301368 0.096205224 0.039808348 -2.9724993 0 608800 -2.9724994 -2.9724994 0.00066324469 0.000671573 0.0009441618 0.00037399926 -2.9724994 0 608900 -2.9724994 -2.9724994 0.00019550357 0.00013805374 0.00029716901 0.00015128795 -2.9724994 0 609000 -2.9724994 -2.9724994 9.2520103e-06 7.7607888e-06 1.6628988e-05 3.3662539e-06 -2.9724994 0 609030 -2.9724994 -2.9724994 4.861802e-08 4.4482402e-07 -2.0008449e-07 -9.8885464e-08 -2.9724994 0 Loop time of 4.72162 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97239717691 -2.97249937028 -2.97249937028 Force two-norm initial, final = 0.0231051 1.16615e-09 Force max component initial, final = 0.0223326 6.12348e-10 Final line search alpha, max atom move = 0.5 3.06174e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5759 | 4.5759 | 4.5759 | 0.0 | 96.91 Neigh | 0.00631 | 0.00631 | 0.00631 | 0.0 | 0.13 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.1027 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609030 -2.9714606 -2.9714606 4.0896329 -1.030397 0.22348046 13.075815 -2.9714606 0 609100 -2.971527 -2.971527 -0.76831684 -0.83372127 -0.66434598 -0.80688329 -2.971527 0 609200 -2.9715275 -2.9715275 -0.031286973 -0.062451603 -0.047714483 0.016305167 -2.9715275 0 609300 -2.9715276 -2.9715276 0.016042938 -0.010968242 0.0023953367 0.056701721 -2.9715276 0 609400 -2.9715276 -2.9715276 0.0023956652 0.0078723191 0.0054306747 -0.0061159982 -2.9715276 0 609500 -2.9715276 -2.9715276 -0.00019094627 -0.00077762883 -0.00050160751 0.00070639753 -2.9715276 0 609600 -2.9715276 -2.9715276 8.5635058e-05 0.0004980489 0.00036190226 -0.00060304599 -2.9715276 0 609700 -2.9715276 -2.9715276 1.9070422e-06 -5.9493145e-06 -4.8416383e-06 1.6512079e-05 -2.9715276 0 609736 -2.9715276 -2.9715276 -1.9736938e-09 -6.7986172e-08 3.1956272e-08 3.0108819e-08 -2.9715276 0 Loop time of 4.67878 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97146057537 -2.97152759362 -2.97152759362 Force two-norm initial, final = 0.0186157 2.33574e-09 Force max component initial, final = 0.0179995 5.12672e-10 Final line search alpha, max atom move = 0.5 2.56336e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5361 | 4.5361 | 4.5361 | 0.0 | 96.95 Neigh | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 0.08 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 0.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1026 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609736 -2.970746 -2.970746 3.1203807 -0.80158992 0.18426812 9.9784639 -2.970746 0 609800 -2.9707846 -2.9707846 0.063311454 -0.034484427 0.077233932 0.14718486 -2.9707846 0 609900 -2.9707855 -2.9707855 0.030904663 0.034472158 0.017702913 0.040538917 -2.9707855 0 610000 -2.9707855 -2.9707855 0.0024650612 0.0021977191 0.0055817824 -0.0003843178 -2.9707855 0 610100 -2.9707855 -2.9707855 0.0015882635 0.0026186168 0.0010807864 0.0010653872 -2.9707855 0 610200 -2.9707855 -2.9707855 -0.00030707459 -0.0027065058 0.00035947329 0.0014258088 -2.9707855 0 610300 -2.9707855 -2.9707855 -0.00034615532 -0.00013766263 -0.00057858253 -0.00032222079 -2.9707855 0 610400 -2.9707855 -2.9707855 -1.9456938e-06 -6.3301781e-06 6.0427074e-06 -5.5496108e-06 -2.9707855 0 610447 -2.9707855 -2.9707855 8.3459069e-09 -3.3900386e-06 1.741031e-06 1.6740454e-06 -2.9707855 0 Loop time of 4.62784 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97074598452 -2.97078554535 -2.97078554535 Force two-norm initial, final = 0.014206 5.91008e-09 Force max component initial, final = 0.0137402 4.66925e-09 Final line search alpha, max atom move = 0.5 2.33463e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4864 | 4.4864 | 4.4864 | 0.0 | 96.94 Neigh | 0.004178 | 0.004178 | 0.004178 | 0.0 | 0.09 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610447 -2.9702463 -2.9702463 2.0311309 -0.79716726 0.053850835 6.8367091 -2.9702463 0 610500 -2.9702652 -2.9702652 0.081456155 0.096434066 0.10999454 0.037939861 -2.9702652 0 610600 -2.9702656 -2.9702656 0.013530025 -0.0049420164 0.013181056 0.032351036 -2.9702656 0 610700 -2.9702656 -2.9702656 -0.0018837102 -0.0024986163 -0.0048700629 0.0017175485 -2.9702656 0 610800 -2.9702656 -2.9702656 -2.126144e-05 5.4315113e-05 -6.6140549e-05 -5.1958884e-05 -2.9702656 0 610803 -2.9702656 -2.9702656 7.581468e-09 -1.2220261e-07 9.1098366e-08 5.3848651e-08 -2.9702656 0 Loop time of 2.29318 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97024631738 -2.97026559568 -2.97026559568 Force two-norm initial, final = 0.00977269 1.0654e-08 Force max component initial, final = 0.00941633 2.30103e-09 Final line search alpha, max atom move = 0.5 1.15052e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2233 | 2.2233 | 2.2233 | 0.0 | 96.95 Neigh | 0.0024028 | 0.0024028 | 0.0024028 | 0.0 | 0.10 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.76 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.02 Other | | 0.04961 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 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 : 610803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610803 -2.9699535 -2.9699535 1.3125414 -0.28513559 0.092767943 4.1299917 -2.9699535 0 610900 -2.9699604 -2.9699604 0.020540372 0.05331463 0.027625385 -0.019318898 -2.9699604 0 611000 -2.9699604 -2.9699604 0.0036482187 0.0047460284 -0.010096556 0.016295184 -2.9699604 0 611100 -2.9699604 -2.9699604 0.0091898818 0.0054464138 0.014545097 0.0075781342 -2.9699604 0 611200 -2.9699604 -2.9699604 0.0001689068 0.001462597 -0.00051393102 -0.00044194553 -2.9699604 0 611300 -2.9699604 -2.9699604 0.0017996908 -0.00065951275 0.0028678156 0.0031907696 -2.9699604 0 611400 -2.9699604 -2.9699604 -0.00012864842 5.9615012e-05 -0.00045982221 1.4261949e-05 -2.9699604 0 611500 -2.9699604 -2.9699604 -7.5339945e-05 -0.00012020048 8.1279138e-05 -0.00018709849 -2.9699604 0 611534 -2.9699604 -2.9699604 -2.6777673e-06 1.2188888e-06 -1.1556418e-05 2.3042269e-06 -2.9699604 0 Loop time of 4.94708 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96995346797 -2.96996036448 -2.96996036448 Force two-norm initial, final = 0.00587091 2.10655e-08 Force max component initial, final = 0.00568926 1.59211e-08 Final line search alpha, max atom move = 0.5 7.96055e-09 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8013 | 4.8013 | 4.8013 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 0.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.1078 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611534 -2.9698648 -2.9698648 0.4450687 -0.014463278 0.04926517 1.3004042 -2.9698648 0 611600 -2.9698654 -2.9698654 -0.03537736 -0.0078599295 0.084714513 -0.18298666 -2.9698654 0 611700 -2.9698654 -2.9698654 0.016747153 0.012283194 0.010173938 0.027784326 -2.9698654 0 611800 -2.9698655 -2.9698655 -0.0055184292 -0.0074219835 -0.0079639629 -0.0011693411 -2.9698655 0 611900 -2.9698655 -2.9698655 0.00020324178 0.0018249605 0.0012719636 -0.0024871988 -2.9698655 0 612000 -2.9698655 -2.9698655 -0.0028965506 -0.0026955988 -0.0030712446 -0.0029228084 -2.9698655 0 612100 -2.9698655 -2.9698655 0.00014957871 -0.00073126849 -0.0011575562 0.0023375609 -2.9698655 0 612200 -2.9698655 -2.9698655 0.00047624259 0.0005779801 0.00051206936 0.00033867831 -2.9698655 0 612240 -2.9698655 -2.9698655 1.9742357e-07 5.1216884e-06 -5.259801e-06 7.3038334e-07 -2.9698655 0 Loop time of 4.76347 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96986475715 -2.96986545179 -2.96986545179 Force two-norm initial, final = 0.00184512 1.30766e-07 Force max component initial, final = 0.00179157 3.0569e-08 Final line search alpha, max atom move = 0.5 1.52845e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.625 | 4.625 | 4.625 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034768 | 0.034768 | 0.034768 | 0.0 | 0.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.1028 | | | 2.16 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: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612240 -2.9699773 -2.9699773 -0.52122196 0.037327947 -0.063914098 -1.5370797 -2.9699773 0 612300 -2.9699781 -2.9699781 -0.028710035 -0.028186737 -0.067901347 0.0099579785 -2.9699781 0 612400 -2.9699782 -2.9699782 0.018036064 0.015017618 0.023170038 0.015920536 -2.9699782 0 612500 -2.9699782 -2.9699782 -0.0032316467 -0.00092499869 -0.0014700134 -0.0072999279 -2.9699782 0 612600 -2.9699782 -2.9699782 0.0021997355 0.0020835117 0.0044760792 3.9615498e-05 -2.9699782 0 612700 -2.9699782 -2.9699782 1.2034226e-05 1.2942504e-05 5.424223e-06 1.7735952e-05 -2.9699782 0 612800 -2.9699782 -2.9699782 1.2678276e-07 1.3402191e-07 -4.4350917e-08 2.9067729e-07 -2.9699782 0 612832 -2.9699782 -2.9699782 2.7832013e-09 3.5042959e-09 3.3279334e-09 1.5173745e-09 -2.9699782 0 Loop time of 3.86506 on 1 procs for 592 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 = -2.96997727666 -2.96997821143 -2.96997821143 Force two-norm initial, final = 0.00217726 1.14678e-11 Force max component initial, final = 0.00211771 4.82783e-12 Final line search alpha, max atom move = 1 4.82783e-12 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7503 | 3.7503 | 3.7503 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029262 | 0.029262 | 0.029262 | 0.0 | 0.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.02 Other | | 0.08478 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612832 -2.970292 -2.970292 -1.2326105 0.41846346 -0.039392677 -4.0769022 -2.970292 0 612900 -2.9702992 -2.9702992 -0.002816671 -0.023551611 -0.011589767 0.026691365 -2.9702992 0 613000 -2.9702993 -2.9702993 -0.0087359887 -0.0059552197 -0.0057981062 -0.01445464 -2.9702993 0 613100 -2.9702993 -2.9702993 -0.0046264573 -0.008996344 -0.012907813 0.0080247848 -2.9702993 0 613200 -2.9702993 -2.9702993 0.00095216075 0.0011354786 0.00093207538 0.00078892827 -2.9702993 0 613300 -2.9702993 -2.9702993 0.00028690892 0.00073104628 -0.00075263254 0.00088231301 -2.9702993 0 613400 -2.9702993 -2.9702993 0.00060373017 0.0001860677 -0.00055285799 0.0021779808 -2.9702993 0 613500 -2.9702993 -2.9702993 5.8733037e-05 -0.00010729366 -1.2801202e-05 0.00029629398 -2.9702993 0 613543 -2.9702993 -2.9702993 -6.213071e-06 -3.153632e-05 -4.9543146e-05 6.2440253e-05 -2.9702993 0 Loop time of 4.5884 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97029201965 -2.97029925308 -2.97029925308 Force two-norm initial, final = 0.00581492 2.02287e-07 Force max component initial, final = 0.00561671 8.60232e-08 Final line search alpha, max atom move = 0.5 4.30116e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4535 | 4.4535 | 4.4535 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 0.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.09922 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613543 -2.9708147 -2.9708147 -2.0440609 0.57778451 -0.034343321 -6.6756238 -2.9708147 0 613600 -2.9708329 -2.9708329 0.17430155 0.19986109 0.73567399 -0.41263045 -2.9708329 0 613700 -2.9708341 -2.9708341 -0.12035043 0.024032413 -0.02131145 -0.36377227 -2.9708341 0 613800 -2.9708344 -2.9708344 -0.039035564 -0.032694156 -0.032913179 -0.051499359 -2.9708344 0 613900 -2.9708344 -2.9708344 -0.0054615915 -0.0044585213 -0.0058405855 -0.0060856676 -2.9708344 0 614000 -2.9708344 -2.9708344 0.019239486 0.0051506146 0.032266268 0.020301577 -2.9708344 0 614100 -2.9708344 -2.9708344 -0.0019114919 0.0036619702 -0.0045794791 -0.0048169667 -2.9708344 0 614200 -2.9708344 -2.9708344 7.4066005e-05 0.00012077948 -0.00031787769 0.00041929623 -2.9708344 0 614300 -2.9708344 -2.9708344 -2.9748812e-05 -6.6415902e-05 0.00029359284 -0.00031642337 -2.9708344 0 614400 -2.9708344 -2.9708344 4.8472293e-06 9.1315602e-05 -0.00039298883 0.00031621492 -2.9708344 0 614500 -2.9708344 -2.9708344 7.6388851e-05 7.6368373e-05 0.00020471199 -5.1913816e-05 -2.9708344 0 614556 -2.9708344 -2.9708344 -3.6105931e-06 0.00010866906 -1.4590671e-05 -0.00010491017 -2.9708344 0 Loop time of 6.61198 on 1 procs for 1013 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 = -2.97081465679 -2.97083439907 -2.97083439907 Force two-norm initial, final = 0.00950727 2.23995e-07 Force max component initial, final = 0.00919596 1.49668e-07 Final line search alpha, max atom move = 1 1.49668e-07 Iterations, force evaluations = 1013 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4143 | 6.4143 | 6.4143 | 0.0 | 97.01 Neigh | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.04 Comm | 0.050346 | 0.050346 | 0.050346 | 0.0 | 0.76 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.02 Other | | 0.1437 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 614556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614556 -2.9715518 -2.9715518 -2.8500584 0.77078772 -0.14570113 -9.1752619 -2.9715518 0 614600 -2.9715886 -2.9715886 -0.18765574 -0.047196322 -0.18090974 -0.33486117 -2.9715886 0 614700 -2.9715902 -2.9715902 -0.0057544426 0.0048535679 -0.02279352 0.00067662399 -2.9715902 0 614800 -2.9715902 -2.9715902 0.011519882 0.011481562 0.0054812956 0.017596787 -2.9715902 0 614900 -2.9715902 -2.9715902 -6.7439287e-05 -0.00011533797 -3.5673533e-05 -5.1306362e-05 -2.9715902 0 614909 -2.9715902 -2.9715902 -2.2520229e-05 -5.0921458e-05 6.2103008e-06 -2.2849531e-05 -2.9715902 0 Loop time of 2.3553 on 1 procs for 353 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97155183355 -2.9715902314 -2.9715902314 Force two-norm initial, final = 0.0130708 1.01519e-07 Force max component initial, final = 0.0126371 7.01152e-08 Final line search alpha, max atom move = 0.5 3.50576e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 96.98 Neigh | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.09 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 0.75 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.02 Other | | 0.05097 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 614909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614909 -2.9725138 -2.9725138 -3.6566227 0.92367781 -0.18513874 -11.708407 -2.9725138 0 615000 -2.9725768 -2.9725768 -0.050844713 0.19802603 -0.2431211 -0.10743907 -2.9725768 0 615100 -2.9725773 -2.9725773 -0.02599387 -0.070070862 0.006197512 -0.01410826 -2.9725773 0 615200 -2.9725773 -2.9725773 0.026517518 0.02513725 0.010752983 0.043662321 -2.9725773 0 615300 -2.9725773 -2.9725773 0.019015611 0.034347309 0.016128235 0.0065712873 -2.9725773 0 615400 -2.9725773 -2.9725773 5.4277206e-05 0.00060448355 -0.0017379695 0.0012963176 -2.9725773 0 615500 -2.9725773 -2.9725773 -7.3171097e-06 2.9402837e-05 -1.5513249e-05 -3.5840918e-05 -2.9725773 0 615562 -2.9725773 -2.9725773 0.00012962167 0.00018048987 0.00017130229 3.7072849e-05 -2.9725773 0 Loop time of 4.42107 on 1 procs for 653 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 = -2.97251382942 -2.97257731764 -2.97257731764 Force two-norm initial, final = 0.0166706 3.46716e-07 Force max component initial, final = 0.016122 2.4844e-07 Final line search alpha, max atom move = 1 2.4844e-07 Iterations, force evaluations = 653 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2876 | 4.2876 | 4.2876 | 0.0 | 96.98 Neigh | 0.002636 | 0.002636 | 0.002636 | 0.0 | 0.06 Comm | 0.033773 | 0.033773 | 0.033773 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.02 Other | | 0.0962 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 615562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615562 -2.9737106 -2.9737106 -4.5325961 0.91862368 -0.2840796 -14.232332 -2.9737106 0 615600 -2.9738025 -2.9738025 0.024245465 0.12565461 0.02240581 -0.075324026 -2.9738025 0 615700 -2.9738058 -2.9738058 -0.015981287 -0.021348533 -0.022707479 -0.0038878492 -2.9738058 0 615800 -2.9738058 -2.9738058 0.011332211 0.013193045 0.014378501 0.0064250868 -2.9738058 0 615900 -2.9738058 -2.9738058 -0.00078752809 -0.00081183441 -0.0007602957 -0.00079045416 -2.9738058 0 615913 -2.9738058 -2.9738058 5.8438383e-05 6.6224772e-05 2.7247313e-05 8.1843064e-05 -2.9738058 0 Loop time of 2.29592 on 1 procs for 351 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 = -2.97371063906 -2.97380584222 -2.97380584222 Force two-norm initial, final = 0.020243 3.2747e-07 Force max component initial, final = 0.0195911 1.12659e-07 Final line search alpha, max atom move = 1 1.12659e-07 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2251 | 2.2251 | 2.2251 | 0.0 | 96.91 Neigh | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 0.11 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.78 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.02 Other | | 0.04985 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 615913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615913 -2.9751522 -2.9751522 -5.3084564 0.89679561 -0.26542554 -16.556739 -2.9751522 0 616000 -2.9752818 -2.9752818 0.18060415 -0.021777723 0.42546897 0.13812119 -2.9752818 0 616100 -2.9752842 -2.9752842 0.1164121 0.11987448 0.068464327 0.16089748 -2.9752842 0 616200 -2.9752842 -2.9752842 0.073169595 0.12071213 0.020914564 0.077882088 -2.9752842 0 616300 -2.9752842 -2.9752842 0.00042641443 -0.0010815689 -0.0012682958 0.0036291081 -2.9752842 0 616400 -2.9752842 -2.9752842 0.0020580191 0.00069719649 -0.00039070243 0.0058675634 -2.9752842 0 616500 -2.9752842 -2.9752842 0.00028684279 0.00019427819 0.00028456726 0.00038168294 -2.9752842 0 616600 -2.9752842 -2.9752842 7.9072596e-06 1.0737259e-05 9.6008777e-06 3.383642e-06 -2.9752842 0 616622 -2.9752842 -2.9752842 2.0742991e-07 5.73589e-07 -2.5086005e-07 2.9956078e-07 -2.9752842 0 Loop time of 4.74615 on 1 procs for 709 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97515219154 -2.97528422037 -2.97528422037 Force two-norm initial, final = 0.0235402 1.3377e-09 Force max component initial, final = 0.0227818 7.88851e-10 Final line search alpha, max atom move = 0.5 3.94425e-10 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6016 | 4.6016 | 4.6016 | 0.0 | 96.96 Neigh | 0.0046592 | 0.0046592 | 0.0046592 | 0.0 | 0.10 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.01 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616622 -2.9768414 -2.9768414 -6.0139775 0.83483729 -0.18684166 -18.689928 -2.9768414 0 616700 -2.9770115 -2.9770115 0.30972723 0.19629336 0.61575261 0.11713573 -2.9770115 0 616800 -2.9770139 -2.9770139 0.027910038 0.034237581 -0.075803895 0.12529643 -2.9770139 0 616900 -2.9770139 -2.9770139 -0.023142476 -0.005814131 0.011946583 -0.075559881 -2.9770139 0 617000 -2.9770139 -2.9770139 -9.0705787e-05 -8.8063188e-05 0.00035015798 -0.00053421215 -2.9770139 0 617100 -2.9770139 -2.9770139 -0.00011045998 -0.00016803261 -0.00025021862 8.68713e-05 -2.9770139 0 617200 -2.9770139 -2.9770139 -1.3208367e-07 -7.8624609e-05 -0.00012759686 0.00020582522 -2.9770139 0 617300 -2.9770139 -2.9770139 4.6592627e-06 -7.9491221e-05 -8.1007619e-05 0.00017447663 -2.9770139 0 617329 -2.9770139 -2.9770139 1.0584718e-06 -1.9998443e-06 5.779688e-06 -6.0442844e-07 -2.9770139 0 Loop time of 4.73493 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97684137596 -2.97701392338 -2.97701392338 Force two-norm initial, final = 0.0265676 1.30601e-07 Force max component initial, final = 0.0257055 2.81604e-08 Final line search alpha, max atom move = 0.5 1.40802e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5924 | 4.5924 | 4.5924 | 0.0 | 96.99 Neigh | 0.0040016 | 0.0040016 | 0.0040016 | 0.0 | 0.08 Comm | 0.034744 | 0.034744 | 0.034744 | 0.0 | 0.73 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.1029 | | | 2.17 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: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617329 -2.9787691 -2.9787691 -6.7144047 0.51089758 -0.11135079 -20.542761 -2.9787691 0 617400 -2.9789689 -2.9789689 0.23790263 0.40977777 0.018707719 0.2852224 -2.9789689 0 617500 -2.9789823 -2.9789823 0.092957748 0.42990363 -0.032886547 -0.11814384 -2.9789823 0 617600 -2.9789829 -2.9789829 0.014922638 0.019638013 0.034298499 -0.0091685993 -2.9789829 0 617700 -2.9789829 -2.9789829 0.048622238 0.011411483 0.060578775 0.073876455 -2.9789829 0 617800 -2.9789829 -2.9789829 -0.0042610269 -0.0031033071 0.0059697003 -0.015649474 -2.9789829 0 617900 -2.9789829 -2.9789829 -3.0561978e-06 -7.8587346e-05 -5.1555437e-05 0.00012097419 -2.9789829 0 618000 -2.9789829 -2.9789829 2.3944849e-07 5.6698768e-07 4.9134823e-07 -3.3999044e-07 -2.9789829 0 618100 -2.9789829 -2.9789829 3.7402894e-07 7.5023532e-08 1.4153478e-07 9.055285e-07 -2.9789829 0 618200 -2.9789829 -2.9789829 1.8566446e-08 2.9037623e-08 1.3572708e-08 1.3089006e-08 -2.9789829 0 618300 -2.9789829 -2.9789829 7.8693755e-09 8.7654578e-09 1.4726258e-08 1.1641022e-10 -2.9789829 0 618400 -2.9789829 -2.9789829 -1.9277079e-09 -9.0341717e-10 -2.9295176e-09 -1.950189e-09 -2.9789829 0 618413 -2.9789829 -2.9789829 -4.9037831e-10 -6.2838377e-10 -5.1042161e-10 -3.3232956e-10 -2.9789829 0 Loop time of 7.27134 on 1 procs for 1084 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97876913203 -2.97898294504 -2.97898294504 Force two-norm initial, final = 0.0291889 1.37396e-12 Force max component initial, final = 0.0282395 8.6326e-13 Final line search alpha, max atom move = 0.5 4.3163e-13 Iterations, force evaluations = 1084 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0534 | 7.0534 | 7.0534 | 0.0 | 97.00 Neigh | 0.003547 | 0.003547 | 0.003547 | 0.0 | 0.05 Comm | 0.054484 | 0.054484 | 0.054484 | 0.0 | 0.75 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.1584 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618413 -2.9808999 -2.9808999 -7.2915964 0.028665114 -0.068320219 -21.835134 -2.9808999 0 618500 -2.9811456 -2.9811456 -0.16023696 0.225715 0.73669828 -1.4431242 -2.9811456 0 618600 -2.9811464 -2.9811464 -0.028544591 -0.022087929 -0.024492362 -0.039053482 -2.9811464 0 618700 -2.9811464 -2.9811464 -0.0075853406 -0.010249672 -0.0082023095 -0.0043040406 -2.9811464 0 618800 -2.9811464 -2.9811464 -0.00043614183 -0.00077806078 -0.000757361 0.00022699629 -2.9811464 0 618900 -2.9811464 -2.9811464 -7.7848781e-05 -0.00032860804 9.0957079e-06 8.5965988e-05 -2.9811464 0 619000 -2.9811464 -2.9811464 -2.7138635e-06 -5.7502889e-06 -1.8433413e-06 -5.4796032e-07 -2.9811464 0 619100 -2.9811464 -2.9811464 -5.1907934e-06 -1.0892126e-05 -2.1951976e-06 -2.4850567e-06 -2.9811464 0 619127 -2.9811464 -2.9811464 -4.7026786e-07 -7.3450891e-07 -7.8235476e-07 1.0606009e-07 -2.9811464 0 Loop time of 4.78882 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98089990083 -2.98114643071 -2.98114643071 Force two-norm initial, final = 0.0310261 1.52418e-09 Force max component initial, final = 0.0299994 1.07432e-09 Final line search alpha, max atom move = 1 1.07432e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6415 | 4.6415 | 4.6415 | 0.0 | 96.92 Neigh | 0.006012 | 0.006012 | 0.006012 | 0.0 | 0.13 Comm | 0.036356 | 0.036356 | 0.036356 | 0.0 | 0.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.104 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619127 -2.9831477 -2.9831477 -7.5492888 -0.63162019 0.26925227 -22.285499 -2.9831477 0 619200 -2.9834036 -2.9834036 -0.2435949 0.1449879 -0.10740221 -0.7683704 -2.9834036 0 619300 -2.983406 -2.983406 0.001496094 0.025225414 0.050954533 -0.071691665 -2.983406 0 619400 -2.9834061 -2.9834061 -0.010909869 0.041085402 0.00026095992 -0.074075968 -2.9834061 0 619500 -2.9834061 -2.9834061 -0.020076996 -0.027638644 -0.010178247 -0.022414097 -2.9834061 0 619600 -2.9834061 -2.9834061 0.0023094884 0.0031596051 0.002213773 0.0015550869 -2.9834061 0 619700 -2.9834061 -2.9834061 -2.2104723e-06 -1.5577821e-06 -9.5347562e-06 4.4611214e-06 -2.9834061 0 619800 -2.9834061 -2.9834061 -7.0467835e-07 1.7748801e-06 -9.6507335e-07 -2.9238417e-06 -2.9834061 0 619833 -2.9834061 -2.9834061 -5.8867107e-10 -1.435113e-08 7.8112588e-09 4.7738583e-09 -2.9834061 0 Loop time of 4.62979 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98314768493 -2.98340613928 -2.98340613928 Force two-norm initial, final = 0.0316802 1.0752e-09 Force max component initial, final = 0.0306004 2.31277e-10 Final line search alpha, max atom move = 0.5 1.15639e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.481 | 4.481 | 4.481 | 0.0 | 96.79 Neigh | 0.011889 | 0.011889 | 0.011889 | 0.0 | 0.26 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 0.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619833 -2.9853546 -2.9853546 -7.1952432 -1.4890145 0.78798175 -20.884697 -2.9853546 0 619900 -2.9855848 -2.9855848 0.041898588 0.063354464 0.13645934 -0.074118036 -2.9855848 0 620000 -2.9855873 -2.9855873 -0.14204457 -0.24299467 -0.13448945 -0.048649597 -2.9855873 0 620100 -2.9855874 -2.9855874 0.0015224828 0.0016930639 0.00012034681 0.0027540376 -2.9855874 0 620200 -2.9855874 -2.9855874 0.00041439409 0.00089651422 0.00037840672 -3.1738684e-05 -2.9855874 0 620300 -2.9855874 -2.9855874 0.00028099247 0.00051608126 0.0001365099 0.00019038624 -2.9855874 0 620400 -2.9855874 -2.9855874 1.8758619e-05 2.2086951e-05 1.674282e-05 1.7446086e-05 -2.9855874 0 620484 -2.9855874 -2.9855874 -2.285468e-07 -1.5688167e-07 -2.1603849e-07 -3.1272023e-07 -2.9855874 0 Loop time of 4.38178 on 1 procs for 651 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 = -2.98535458465 -2.98558735277 -2.98558735277 Force two-norm initial, final = 0.0297973 6.299e-10 Force max component initial, final = 0.0286604 4.29191e-10 Final line search alpha, max atom move = 1 4.29191e-10 Iterations, force evaluations = 651 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.246 | 4.246 | 4.246 | 0.0 | 96.90 Neigh | 0.0062904 | 0.0062904 | 0.0062904 | 0.0 | 0.14 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 0.75 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.09567 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620484 -2.9872755 -2.9872755 -6.2676782 -2.5736671 1.4380175 -17.667385 -2.9872755 0 620500 -2.9874178 -2.9874178 -0.50182164 0.0041132274 -2.4617972 0.95221904 -2.9874178 0 620600 -2.9874411 -2.9874411 -0.2354345 -0.16995064 -0.16610013 -0.37025271 -2.9874411 0 620700 -2.9874414 -2.9874414 0.032230146 -0.031078986 -0.061803389 0.18957282 -2.9874414 0 620800 -2.9874415 -2.9874415 0.017846831 0.038500577 0.038136628 -0.023096711 -2.9874415 0 620900 -2.9874415 -2.9874415 -0.0031753752 -0.0057028433 0.01974467 -0.023567953 -2.9874415 0 621000 -2.9874415 -2.9874415 -0.0086186421 -0.0062946522 -0.011677696 -0.0078835782 -2.9874415 0 621100 -2.9874415 -2.9874415 0.00090193387 -0.0016455709 0.001311473 0.0030398995 -2.9874415 0 621188 -2.9874415 -2.9874415 7.8700478e-05 0.00016009166 -7.3243829e-05 0.00014925361 -2.9874415 0 Loop time of 4.7527 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98727549062 -2.98744147509 -2.98744147509 Force two-norm initial, final = 0.0254606 6.09597e-07 Force max component initial, final = 0.0242325 2.19475e-07 Final line search alpha, max atom move = 0.5 1.09738e-07 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6102 | 4.6102 | 4.6102 | 0.0 | 97.00 Neigh | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.05 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 0.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.1033 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621188 -2.9886173 -2.9886173 -4.2130171 -3.4137013 2.5793398 -11.80469 -2.9886173 0 621200 -2.9886776 -2.9886776 -0.30070301 -0.24468215 0.38912524 -1.0465521 -2.9886776 0 621300 -2.9886893 -2.9886893 -0.12113482 0.30994914 -0.44165036 -0.23170323 -2.9886893 0 621400 -2.9886914 -2.9886914 -0.036633536 0.03619758 -0.17136306 0.025264871 -2.9886914 0 621500 -2.9886915 -2.9886915 -0.043664435 -0.073995595 -0.023807413 -0.033190297 -2.9886915 0 621600 -2.9886916 -2.9886916 -0.039114602 -0.06474065 -0.015770127 -0.03683303 -2.9886916 0 621700 -2.9886916 -2.9886916 0.0016476394 0.00096420704 0.0019970083 0.0019817028 -2.9886916 0 621800 -2.9886916 -2.9886916 -2.1712485e-05 -3.8147253e-05 -9.5126595e-06 -1.7477543e-05 -2.9886916 0 621900 -2.9886916 -2.9886916 8.0826693e-07 -1.9322306e-06 2.6648364e-06 1.692195e-06 -2.9886916 0 621906 -2.9886916 -2.9886916 8.4885758e-09 1.0711082e-08 2.6791537e-08 -1.2036891e-08 -2.9886916 0 Loop time of 4.77368 on 1 procs for 718 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98861732388 -2.98869155458 -2.98869155458 Force two-norm initial, final = 0.0178132 9.71735e-10 Force max component initial, final = 0.0161842 1.67542e-10 Final line search alpha, max atom move = 0.5 8.37711e-11 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6294 | 4.6294 | 4.6294 | 0.0 | 96.98 Neigh | 0.00369 | 0.00369 | 0.00369 | 0.0 | 0.08 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.75 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.01 Other | | 0.1038 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621906 -2.9891466 -2.9891466 -1.7269578 -4.2809594 3.5722121 -4.4721259 -2.9891466 0 622000 -2.9891574 -2.9891574 0.078831141 0.23457244 -0.22052038 0.22244136 -2.9891574 0 622100 -2.9891575 -2.9891575 0.0073062373 0.00011151022 0.015199804 0.0066073974 -2.9891575 0 622200 -2.9891575 -2.9891575 0.014869602 0.031234863 0.0045594249 0.0088145182 -2.9891575 0 622300 -2.9891575 -2.9891575 0.0013041399 0.001714483 0.00051485764 0.0016830791 -2.9891575 0 622400 -2.9891575 -2.9891575 -0.00049822448 0.00017682849 0.00086132915 -0.0025328311 -2.9891575 0 622499 -2.9891575 -2.9891575 0.00069975071 0.00036459805 0.00085917202 0.00087548207 -2.9891575 0 Loop time of 3.9088 on 1 procs for 593 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 = -2.98914661788 -2.98915754963 -2.98915754963 Force two-norm initial, final = 0.00994882 1.98857e-06 Force max component initial, final = 0.0061296 1.19998e-06 Final line search alpha, max atom move = 1 1.19998e-06 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7939 | 3.7939 | 3.7939 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 0.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.02 Other | | 0.0847 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622499 -2.9888576 -2.9888576 0.94232946 -4.5628093 4.3550189 3.0347788 -2.9888576 0 622500 -2.988859 -2.988859 -1.1659958 -1.2062103 -0.72121112 -1.570566 -2.988859 0 622600 -2.9888633 -2.9888633 -0.01162197 0.036950104 -0.095248389 0.023432375 -2.9888633 0 622700 -2.9888634 -2.9888634 0.019194543 -0.015332202 0.068541125 0.0043747058 -2.9888634 0 622800 -2.9888634 -2.9888634 -0.006171703 -0.0013191763 -0.0084328322 -0.0087631006 -2.9888634 0 622900 -2.9888635 -2.9888635 0.006426295 0.011003906 0.006808265 0.0014667139 -2.9888635 0 623000 -2.9888635 -2.9888635 0.00073323735 0.00071183604 0.0012048357 0.00028304029 -2.9888635 0 623073 -2.9888635 -2.9888635 -0.00056783364 -0.00074403137 -0.00070533958 -0.00025412999 -2.9888635 0 Loop time of 3.78001 on 1 procs for 574 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 = -2.98885758676 -2.9888634511 -2.9888634511 Force two-norm initial, final = 0.00966901 1.45495e-06 Force max component initial, final = 0.00625324 1.01996e-06 Final line search alpha, max atom move = 1 1.01996e-06 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6702 | 3.6702 | 3.6702 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027316 | 0.027316 | 0.027316 | 0.0 | 0.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.02 Other | | 0.08178 | | | 2.16 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: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623073 -2.9879748 -2.9879748 3.2709776 -4.2085426 4.746595 9.2748803 -2.9879748 0 623100 -2.9880112 -2.9880112 -1.371331 -1.2648164 -1.1400847 -1.709092 -2.9880112 0 623200 -2.9880142 -2.9880142 0.029804614 -0.062864111 0.078010625 0.074267328 -2.9880142 0 623300 -2.9880143 -2.9880143 -0.0073743129 0.06219803 -0.032558818 -0.051762151 -2.9880143 0 623400 -2.9880143 -2.9880143 -0.0017029621 -0.0097832415 -0.00079563185 0.0054699871 -2.9880143 0 623500 -2.9880143 -2.9880143 0.0013496182 0.0011158417 0.00056062455 0.0023723884 -2.9880143 0 623600 -2.9880143 -2.9880143 0.00030221292 0.00044939888 0.00064002607 -0.00018278619 -2.9880143 0 623700 -2.9880143 -2.9880143 -3.4401894e-05 -5.0796589e-06 -2.9591213e-05 -6.8534809e-05 -2.9880143 0 623779 -2.9880143 -2.9880143 -1.1358971e-10 -3.7549064e-09 5.8811438e-09 -2.4670066e-09 -2.9880143 0 Loop time of 4.70741 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98797476735 -2.98801430816 -2.98801430816 Force two-norm initial, final = 0.0157961 5.93475e-10 Force max component initial, final = 0.0127117 1.64283e-10 Final line search alpha, max atom move = 0.5 8.21416e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5655 | 4.5655 | 4.5655 | 0.0 | 96.99 Neigh | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.09 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 0.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.02 Other | | 0.1016 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623779 -2.9868023 -2.9868023 4.3105345 -3.8983701 4.5991213 12.230852 -2.9868023 0 623800 -2.9868643 -2.9868643 -0.97206189 -2.664908 -1.2692586 1.017981 -2.9868643 0 623900 -2.9868715 -2.9868715 -0.010547242 -0.011014008 -0.0031507864 -0.017476933 -2.9868715 0 624000 -2.9868716 -2.9868716 -0.015020321 -0.022721236 -0.013599198 -0.0087405289 -2.9868716 0 624100 -2.9868716 -2.9868716 0.012130788 0.012760285 0.010042159 0.01358992 -2.9868716 0 624200 -2.9868716 -2.9868716 0.0020373155 0.0023893092 0.0016657139 0.0020569233 -2.9868716 0 624300 -2.9868716 -2.9868716 -0.00024746139 -5.7403095e-05 -0.00036630721 -0.00031867385 -2.9868716 0 624400 -2.9868716 -2.9868716 9.0065432e-06 -5.2463259e-05 -3.5174759e-05 0.00011465765 -2.9868716 0 624483 -2.9868716 -2.9868716 7.8100742e-06 1.8963575e-05 1.7452045e-05 -1.2985398e-05 -2.9868716 0 Loop time of 4.63042 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98680232414 -2.98687161558 -2.98687161558 Force two-norm initial, final = 0.0192901 6.75929e-08 Force max component initial, final = 0.0167663 2.60072e-08 Final line search alpha, max atom move = 0.5 1.30036e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4885 | 4.4885 | 4.4885 | 0.0 | 96.94 Neigh | 0.004462 | 0.004462 | 0.004462 | 0.0 | 0.10 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 0.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1014 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624483 -2.985581 -2.985581 4.6669274 -3.3509199 4.1718991 13.179803 -2.985581 0 624500 -2.9856502 -2.9856502 0.62210998 1.1315541 -0.10690526 0.84168113 -2.9856502 0 624600 -2.9856589 -2.9856589 -0.089017872 -0.19631508 -0.16999876 0.099260228 -2.9856589 0 624700 -2.985659 -2.985659 0.010116301 0.015982502 0.019795886 -0.0054294868 -2.985659 0 624800 -2.985659 -2.985659 -0.010493055 -0.017803539 -0.017231045 0.0035554189 -2.985659 0 624900 -2.985659 -2.985659 0.0064645946 0.00065321997 0.0013182179 0.017422346 -2.985659 0 625000 -2.985659 -2.985659 -0.00088148114 -0.00075041892 -0.0010552496 -0.0008387749 -2.985659 0 625100 -2.985659 -2.985659 -0.0012651123 -0.0010183439 -0.00047654787 -0.0023004452 -2.985659 0 625189 -2.985659 -2.985659 6.6588533e-07 -1.270675e-05 1.826448e-05 -3.5600739e-06 -2.985659 0 Loop time of 4.62173 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98558104007 -2.98565899391 -2.98565899391 Force two-norm initial, final = 0.0201574 2.77609e-07 Force max component initial, final = 0.0180718 4.91962e-08 Final line search alpha, max atom move = 0.5 2.45981e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4825 | 4.4825 | 4.4825 | 0.0 | 96.99 Neigh | 0.0035307 | 0.0035307 | 0.0035307 | 0.0 | 0.08 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 0.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.09987 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625189 -2.9844581 -2.9844581 4.3161897 -2.8446002 3.4697683 12.323401 -2.9844581 0 625200 -2.984513 -2.984513 -0.66533656 -0.94579948 -0.04199168 -1.0082185 -2.984513 0 625300 -2.9845258 -2.9845258 0.025000733 0.069680188 0.02871002 -0.023388008 -2.9845258 0 625400 -2.984526 -2.984526 0.11436612 0.17233473 0.078267124 0.09249649 -2.984526 0 625500 -2.9845261 -2.9845261 0.0047759442 0.018037309 -0.025143666 0.02143419 -2.9845261 0 625600 -2.9845261 -2.9845261 -0.00053413967 4.316573e-05 -0.00025474131 -0.0013908434 -2.9845261 0 625700 -2.9845261 -2.9845261 -0.00050383337 -0.00079578598 -0.00063047734 -8.5236803e-05 -2.9845261 0 625800 -2.9845261 -2.9845261 4.746325e-05 -6.8763486e-05 -3.8909588e-05 0.00025006283 -2.9845261 0 625893 -2.9845261 -2.9845261 1.7653509e-05 5.6966883e-05 0.00015176206 -0.00015576842 -2.9845261 0 Loop time of 4.62109 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98445809909 -2.98452606606 -2.98452606606 Force two-norm initial, final = 0.0186036 3.51483e-07 Force max component initial, final = 0.0169023 2.13636e-07 Final line search alpha, max atom move = 0.5 1.06818e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4807 | 4.4807 | 4.4807 | 0.0 | 96.96 Neigh | 0.0043149 | 0.0043149 | 0.0043149 | 0.0 | 0.09 Comm | 0.03501 | 0.03501 | 0.03501 | 0.0 | 0.76 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.1001 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625893 -2.9835142 -2.9835142 3.8802628 -2.0454738 2.9094836 10.776778 -2.9835142 0 625900 -2.9835492 -2.9835492 -0.3442897 -0.70122437 -0.40298513 0.071340408 -2.9835492 0 626000 -2.9835643 -2.9835643 -0.0080593541 0.051505017 -0.081567718 0.0058846384 -2.9835643 0 626100 -2.9835644 -2.9835644 -0.039388958 -0.071361035 -0.0075071663 -0.039298673 -2.9835644 0 626200 -2.9835645 -2.9835645 -0.0014091275 -0.00095085825 -0.0029891207 -0.00028740346 -2.9835645 0 626266 -2.9835645 -2.9835645 1.5432474e-06 -2.1712845e-05 0.00013234741 -0.00010600482 -2.9835645 0 Loop time of 2.44945 on 1 procs for 373 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98351421693 -2.98356445358 -2.98356445358 Force two-norm initial, final = 0.0160824 3.47963e-07 Force max component initial, final = 0.0147849 1.81607e-07 Final line search alpha, max atom move = 0.5 9.08037e-08 Iterations, force evaluations = 373 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.373 | 2.373 | 2.373 | 0.0 | 96.88 Neigh | 0.0043538 | 0.0043538 | 0.0043538 | 0.0 | 0.18 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.77 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Other | | 0.05289 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626266 -2.9827925 -2.9827925 2.890317 -1.6156085 2.0648643 8.2216952 -2.9827925 0 626300 -2.9828209 -2.9828209 0.03645105 -0.10586973 0.070867933 0.14435494 -2.9828209 0 626400 -2.9828223 -2.9828223 -0.0027038331 -0.016836626 0.021748829 -0.013023702 -2.9828223 0 626500 -2.9828223 -2.9828223 0.013295498 0.02512708 0.0052029755 0.0095564391 -2.9828223 0 626600 -2.9828223 -2.9828223 -0.00066158806 -0.0061695973 0.0027652223 0.0014196109 -2.9828223 0 626700 -2.9828223 -2.9828223 -9.8121478e-06 -0.0015373154 -0.0008549703 0.0023628493 -2.9828223 0 626800 -2.9828223 -2.9828223 0.00018263692 -0.00014152584 0.00057073806 0.00011869853 -2.9828223 0 626900 -2.9828223 -2.9828223 -2.7427146e-05 0.00016133578 -0.00026558914 2.1971922e-05 -2.9828223 0 627000 -2.9828223 -2.9828223 -5.3173626e-06 -1.4051408e-05 -3.0425715e-06 1.1418918e-06 -2.9828223 0 627100 -2.9828223 -2.9828223 -7.711645e-07 -1.401382e-06 -1.2144801e-07 -7.9066346e-07 -2.9828223 0 627200 -2.9828223 -2.9828223 -4.8995422e-07 -7.2780233e-07 -1.2931899e-07 -6.1274135e-07 -2.9828223 0 627300 -2.9828223 -2.9828223 -2.4337017e-07 -9.4409165e-09 -1.5212246e-07 -5.6854714e-07 -2.9828223 0 627333 -2.9828223 -2.9828223 5.6378094e-11 -1.8392109e-09 7.8003576e-11 1.9303416e-09 -2.9828223 0 Loop time of 7.0954 on 1 procs for 1067 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98279249627 -2.98282228826 -2.98282228826 Force two-norm initial, final = 0.0122373 6.7677e-11 Force max component initial, final = 0.0112823 1.44603e-11 Final line search alpha, max atom move = 0.5 7.23017e-12 Iterations, force evaluations = 1067 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8825 | 6.8825 | 6.8825 | 0.0 | 97.00 Neigh | 0.0042369 | 0.0042369 | 0.0042369 | 0.0 | 0.06 Comm | 0.052963 | 0.052963 | 0.052963 | 0.0 | 0.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.1543 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627333 -2.9823092 -2.9823092 1.9534233 -1.0188676 1.3481582 5.5309792 -2.9823092 0 627400 -2.9823224 -2.9823224 -0.047437598 0.041829505 0.08983729 -0.27397959 -2.9823224 0 627500 -2.9823228 -2.9823228 -0.058117346 -0.051249163 -0.062241366 -0.060861508 -2.9823228 0 627600 -2.9823228 -2.9823228 -0.006545552 -0.022366375 -0.013423936 0.016153654 -2.9823228 0 627698 -2.9823228 -2.9823228 1.6602982e-05 -7.1935005e-06 3.2727437e-05 2.4275011e-05 -2.9823228 0 Loop time of 2.40966 on 1 procs for 365 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98230924392 -2.98232281057 -2.98232281057 Force two-norm initial, final = 0.0082006 2.58164e-07 Force max component initial, final = 0.00759135 4.83043e-08 Final line search alpha, max atom move = 0.5 2.41521e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3366 | 2.3366 | 2.3366 | 0.0 | 96.97 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.09 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.75 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.05241 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 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 : 627698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627698 -2.982075 -2.982075 0.94422435 -0.60751901 0.69817669 2.7420154 -2.982075 0 627700 -2.9820752 -2.9820752 0.15804515 0.45018993 0.28133373 -0.25738821 -2.9820752 0 627800 -2.9820782 -2.9820782 0.056122018 -0.057847244 0.06977777 0.15643553 -2.9820782 0 627900 -2.9820783 -2.9820783 0.0051068611 0.010527984 0.0086211736 -0.0038285745 -2.9820783 0 628000 -2.9820783 -2.9820783 -0.0050145538 -0.0052412363 -0.0043675703 -0.0054348548 -2.9820783 0 628100 -2.9820783 -2.9820783 0.00095471557 -0.00083251371 0.00057620483 0.0031204556 -2.9820783 0 628200 -2.9820783 -2.9820783 7.9364054e-05 4.8903618e-05 0.00010871379 8.0474755e-05 -2.9820783 0 628300 -2.9820783 -2.9820783 1.9296808e-05 2.3785032e-05 1.7820492e-05 1.6284899e-05 -2.9820783 0 628400 -2.9820783 -2.9820783 2.5500955e-07 6.8357739e-07 8.1836493e-08 -3.8523444e-10 -2.9820783 0 628404 -2.9820783 -2.9820783 -3.8224914e-10 6.2170315e-09 -1.7071655e-08 9.707876e-09 -2.9820783 0 Loop time of 4.73823 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98207497369 -2.98207828034 -2.98207828034 Force two-norm initial, final = 0.00409747 6.61748e-10 Force max component initial, final = 0.00376394 1.51757e-10 Final line search alpha, max atom move = 0.5 7.58785e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6012 | 4.6012 | 4.6012 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034221 | 0.034221 | 0.034221 | 0.0 | 0.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.1018 | | | 2.15 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: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628404 -2.982093 -2.982093 -0.0087513726 0.040887163 0.038893706 -0.10603499 -2.982093 0 628500 -2.982093 -2.982093 -0.0007882656 -0.0007415485 -0.0011227251 -0.00050052316 -2.982093 0 628600 -2.982093 -2.982093 -2.1775232e-05 -1.3287474e-05 -2.5802601e-05 -2.6235621e-05 -2.982093 0 628700 -2.982093 -2.982093 -2.2329241e-07 -2.9681943e-07 -1.9376676e-07 -1.7929103e-07 -2.982093 0 628725 -2.982093 -2.982093 -2.0227166e-07 -2.0189094e-07 -2.3790212e-07 -1.6702191e-07 -2.982093 0 Loop time of 2.11448 on 1 procs for 321 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 = -2.98209299592 -2.98209300138 -2.98209300138 Force two-norm initial, final = 0.000169889 4.87861e-10 Force max component initial, final = 0.000145563 3.26586e-10 Final line search alpha, max atom move = 1 3.26586e-10 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.78 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.02 Other | | 0.04561 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628725 -2.9823617 -2.9823617 -0.95272874 0.67175413 -0.68139894 -2.8485414 -2.9823617 0 628800 -2.9823654 -2.9823654 -0.031943336 -0.039756821 -0.010077775 -0.045995412 -2.9823654 0 628900 -2.9823655 -2.9823655 -0.0055294556 -0.0083621975 -0.0047039279 -0.0035222414 -2.9823655 0 629000 -2.9823655 -2.9823655 -0.00028941454 -0.00040906034 -0.00022437164 -0.00023481164 -2.9823655 0 629100 -2.9823655 -2.9823655 1.4617333e-05 2.8240035e-06 1.3972377e-05 2.7055618e-05 -2.9823655 0 629200 -2.9823655 -2.9823655 3.1783607e-07 6.0926752e-07 -2.9986228e-07 6.4410296e-07 -2.9823655 0 629289 -2.9823655 -2.9823655 -1.2254942e-07 -5.9655491e-07 -1.8358243e-07 4.1248908e-07 -2.9823655 0 Loop time of 3.8534 on 1 procs for 564 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 = -2.98236167664 -2.98236545906 -2.98236545906 Force two-norm initial, final = 0.00425875 1.03421e-09 Force max component initial, final = 0.00391041 8.18868e-10 Final line search alpha, max atom move = 1 8.18868e-10 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7407 | 3.7407 | 3.7407 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028918 | 0.028918 | 0.028918 | 0.0 | 0.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.02 Other | | 0.08311 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629289 -2.9828793 -2.9828793 -1.9991934 0.95648825 -1.3687101 -5.5853583 -2.9828793 0 629300 -2.982891 -2.982891 0.28100546 0.44588517 0.13099049 0.26614071 -2.982891 0 629400 -2.9828937 -2.9828937 0.00026185764 0.0028215585 -0.0035748458 0.0015388602 -2.9828937 0 629500 -2.9828937 -2.9828937 0.0061091561 0.015748636 0.0085793537 -0.006000521 -2.9828937 0 629600 -2.9828937 -2.9828937 0.00021245014 0.0001270452 0.00062546104 -0.00011515583 -2.9828937 0 629642 -2.9828937 -2.9828937 1.3182594e-05 -0.00013527658 0.00012733049 4.7493872e-05 -2.9828937 0 Loop time of 2.31572 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9828792813 -2.98289368275 -2.98289368275 Force two-norm initial, final = 0.00825765 3.44588e-07 Force max component initial, final = 0.00766694 1.85662e-07 Final line search alpha, max atom move = 0.5 9.28309e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2453 | 2.2453 | 2.2453 | 0.0 | 96.96 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.09 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 0.76 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Other | | 0.0502 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 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 : 629642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629642 -2.9836339 -2.9836339 -2.7681224 1.5294022 -1.9581631 -7.8756063 -2.9836339 0 629700 -2.9836622 -2.9836622 0.018595909 0.15423592 0.24177942 -0.34022761 -2.9836622 0 629800 -2.9836637 -2.9836637 -0.007495398 0.099853189 -0.074274034 -0.04806535 -2.9836637 0 629900 -2.9836638 -2.9836638 0.022633715 0.04107744 0.050202832 -0.023379128 -2.9836638 0 630000 -2.9836638 -2.9836638 0.0027548027 -0.019983123 0.010163377 0.018084154 -2.9836638 0 630100 -2.9836638 -2.9836638 0.00082106111 0.0010246055 0.0013529702 8.5607593e-05 -2.9836638 0 630200 -2.9836638 -2.9836638 -0.00040375845 -0.00086632272 0.00014933445 -0.00049428707 -2.9836638 0 630300 -2.9836638 -2.9836638 -3.9345917e-05 -1.3718421e-05 -6.0503785e-05 -4.3815545e-05 -2.9836638 0 630348 -2.9836638 -2.9836638 -1.7947088e-07 -2.8452755e-07 3.4250559e-07 -5.9639067e-07 -2.9836638 0 Loop time of 4.68319 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98363393858 -2.98366383855 -2.98366383855 Force two-norm initial, final = 0.0117074 6.28275e-08 Force max component initial, final = 0.0108092 1.30221e-08 Final line search alpha, max atom move = 0.5 6.51104e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5425 | 4.5425 | 4.5425 | 0.0 | 97.00 Neigh | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.04 Comm | 0.035036 | 0.035036 | 0.035036 | 0.0 | 0.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02 Other | | 0.103 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 630348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630348 -2.984601 -2.984601 -3.4673586 2.0437678 -2.6455303 -9.8003132 -2.984601 0 630400 -2.9846453 -2.9846453 -0.54905139 -0.47159826 -0.86381337 -0.31174254 -2.9846453 0 630500 -2.9846488 -2.9846488 0.17456849 0.20146023 -0.070985013 0.39323026 -2.9846488 0 630600 -2.9846494 -2.9846494 0.012111211 -0.00075563369 0.10490517 -0.067815899 -2.9846494 0 630700 -2.9846494 -2.9846494 0.0035380678 0.038723985 -0.034963348 0.0068535666 -2.9846494 0 630800 -2.9846494 -2.9846494 -0.020677808 -0.015929012 0.0034419238 -0.049546334 -2.9846494 0 630900 -2.9846494 -2.9846494 -0.0004562433 -0.00036736668 -0.00040594926 -0.00059541397 -2.9846494 0 631000 -2.9846494 -2.9846494 -2.2593391e-05 -2.3722177e-05 -2.0147027e-05 -2.3910968e-05 -2.9846494 0 631052 -2.9846494 -2.9846494 3.6641247e-07 4.8053876e-07 4.3356203e-08 5.7534244e-07 -2.9846494 0 Loop time of 4.66486 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98460099756 -2.9846494328 -2.9846494328 Force two-norm initial, final = 0.0146848 2.86351e-09 Force max component initial, final = 0.0134483 7.89529e-10 Final line search alpha, max atom move = 0.5 3.94764e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5255 | 4.5255 | 4.5255 | 0.0 | 97.01 Neigh | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.04 Comm | 0.035177 | 0.035177 | 0.035177 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 631052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631052 -2.9857341 -2.9857341 -3.9654098 2.5155897 -3.1829239 -11.228895 -2.9857341 0 631100 -2.9857931 -2.9857931 0.46851388 0.28255336 0.081060729 1.0419275 -2.9857931 0 631200 -2.9857979 -2.9857979 0.42327175 0.53158785 0.16247312 0.57575429 -2.9857979 0 631300 -2.9857987 -2.9857987 -0.069683485 -0.019673642 -0.062106045 -0.12727077 -2.9857987 0 631400 -2.9857988 -2.9857988 0.013831232 0.026428663 -0.021495705 0.036560738 -2.9857988 0 631500 -2.9857988 -2.9857988 0.023404235 0.034792905 0.029270328 0.0061494704 -2.9857988 0 631600 -2.9857988 -2.9857988 -0.00059142423 0.0022641617 -0.0065503068 0.0025118724 -2.9857988 0 631700 -2.9857988 -2.9857988 -0.00060454255 -0.0046137487 0.00035080025 0.0024493208 -2.9857988 0 631800 -2.9857988 -2.9857988 0.00051283707 1.0566204e-05 -0.00031495633 0.0018429013 -2.9857988 0 631900 -2.9857988 -2.9857988 0.0004923265 0.0012902072 -0.0001168278 0.00030360009 -2.9857988 0 632000 -2.9857988 -2.9857988 1.1442965e-06 6.7827001e-06 1.0328399e-06 -4.3826505e-06 -2.9857988 0 632100 -2.9857988 -2.9857988 5.562762e-08 3.2022493e-08 8.7934734e-08 4.6925633e-08 -2.9857988 0 632107 -2.9857988 -2.9857988 2.7116444e-08 -1.3865717e-08 -2.9790748e-08 1.250058e-07 -2.9857988 0 Loop time of 7.0169 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98573408965 -2.98579877206 -2.98579877206 Force two-norm initial, final = 0.0169299 2.10977e-10 Force max component initial, final = 0.0154049 1.71503e-10 Final line search alpha, max atom move = 0.5 8.57514e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.805 | 6.805 | 6.805 | 0.0 | 96.98 Neigh | 0.0038409 | 0.0038409 | 0.0038409 | 0.0 | 0.05 Comm | 0.053662 | 0.053662 | 0.053662 | 0.0 | 0.76 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.01 Other | | 0.1531 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632107 -2.9869467 -2.9869467 -4.1710854 3.0088315 -3.7241535 -11.797934 -2.9869467 0 632200 -2.987016 -2.987016 0.0068850429 -0.61796709 0.24408655 0.39453567 -2.987016 0 632300 -2.9870188 -2.9870188 0.07899689 0.13505742 0.26992815 -0.16799489 -2.9870188 0 632400 -2.9870191 -2.9870191 -0.01946346 0.037131747 -0.073002073 -0.022520055 -2.9870191 0 632500 -2.9870191 -2.9870191 0.0073603686 0.022120488 -0.0012640672 0.0012246852 -2.9870191 0 632600 -2.9870191 -2.9870191 -0.0010007201 0.00011235501 -0.015437994 0.012323478 -2.9870191 0 632700 -2.9870191 -2.9870191 -0.0033123527 -0.012374086 0.0048021402 -0.0023651126 -2.9870191 0 632800 -2.9870191 -2.9870191 -0.0037176546 -0.0019832841 -0.0037608653 -0.0054088143 -2.9870191 0 632900 -2.9870191 -2.9870191 -0.0064246741 -0.0014680593 -0.0059664896 -0.011839473 -2.9870191 0 633000 -2.9870191 -2.9870191 -0.00042302914 -0.00075129005 -0.00052926785 1.14705e-05 -2.9870191 0 633100 -2.9870191 -2.9870191 1.4349397e-06 -1.1898107e-05 -2.1261702e-06 1.8329097e-05 -2.9870191 0 633200 -2.9870191 -2.9870191 2.1803611e-05 4.2354518e-05 9.3822551e-06 1.3674059e-05 -2.9870191 0 633300 -2.9870191 -2.9870191 4.3997346e-07 -5.8573272e-07 8.5550137e-07 1.0501517e-06 -2.9870191 0 633366 -2.9870191 -2.9870191 -4.8668441e-09 1.7610637e-08 9.6995408e-09 -4.191071e-08 -2.9870191 0 Loop time of 8.21338 on 1 procs for 1259 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98694674862 -2.98701913543 -2.98701913543 Force two-norm initial, final = 0.0180367 9.69952e-11 Force max component initial, final = 0.0161811 5.74848e-11 Final line search alpha, max atom move = 0.5 2.87424e-11 Iterations, force evaluations = 1259 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.966 | 7.966 | 7.966 | 0.0 | 96.99 Neigh | 0.0051332 | 0.0051332 | 0.0051332 | 0.0 | 0.06 Comm | 0.062658 | 0.062658 | 0.062658 | 0.0 | 0.76 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.02 Other | | 0.1781 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633366 -2.9880896 -2.9880896 -3.8392888 3.5832919 -4.1301725 -10.970986 -2.9880896 0 633400 -2.9881489 -2.9881489 -0.3798806 -0.28267708 -0.75334211 -0.1036226 -2.9881489 0 633500 -2.9881523 -2.9881523 0.0030777973 0.01260693 0.00050349435 -0.0038770325 -2.9881523 0 633600 -2.9881523 -2.9881523 0.000380682 0.00030903791 0.0014574782 -0.00062447006 -2.9881523 0 633700 -2.9881523 -2.9881523 3.820034e-06 -1.0074909e-05 1.3257844e-05 8.2771674e-06 -2.9881523 0 633722 -2.9881523 -2.9881523 1.8529455e-08 7.868672e-08 -8.2386941e-08 5.9288585e-08 -2.9881523 0 Loop time of 2.35179 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98808956309 -2.98815231707 -2.98815231707 Force two-norm initial, final = 0.0173254 6.05173e-09 Force max component initial, final = 0.0150427 1.11695e-09 Final line search alpha, max atom move = 0.5 5.58476e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2775 | 2.2775 | 2.2775 | 0.0 | 96.84 Neigh | 0.0059521 | 0.0059521 | 0.0059521 | 0.0 | 0.25 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 0.74 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Other | | 0.05043 | | | 2.14 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: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633722 -2.9889343 -2.9889343 -2.84733 3.9750923 -4.3502007 -8.1668815 -2.9889343 0 633800 -2.9889681 -2.9889681 -0.031913945 -0.032763159 -0.16680948 0.1038308 -2.9889681 0 633900 -2.9889686 -2.9889686 0.00031154204 0.010839825 -0.012510404 0.0026052054 -2.9889686 0 634000 -2.9889686 -2.9889686 0.0033835944 0.0084987844 -0.00052540553 0.0021774042 -2.9889686 0 634100 -2.9889686 -2.9889686 -0.00084348489 -0.0049921212 0.001430896 0.0010307705 -2.9889686 0 634200 -2.9889686 -2.9889686 -0.00081959234 -0.0007358468 -0.00035682923 -0.001366101 -2.9889686 0 634300 -2.9889686 -2.9889686 1.5315416e-05 -2.9614516e-05 9.0960629e-05 -1.5399865e-05 -2.9889686 0 634400 -2.9889686 -2.9889686 1.2065634e-05 3.8679781e-06 1.487756e-05 1.7451364e-05 -2.9889686 0 634428 -2.9889686 -2.9889686 -6.3971044e-10 6.4840481e-09 -4.2660487e-09 -4.1371307e-09 -2.9889686 0 Loop time of 4.82065 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98893433739 -2.98896862302 -2.98896862302 Force two-norm initial, final = 0.0141469 5.44956e-10 Force max component initial, final = 0.0111951 1.07987e-10 Final line search alpha, max atom move = 0.5 5.39936e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6744 | 4.6744 | 4.6744 | 0.0 | 96.97 Neigh | 0.004359 | 0.004359 | 0.004359 | 0.0 | 0.09 Comm | 0.0364 | 0.0364 | 0.0364 | 0.0 | 0.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.1045 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634428 -2.9892005 -2.9892005 -0.79532558 4.2842757 -4.2051209 -2.4651315 -2.9892005 0 634500 -2.9892047 -2.9892047 0.015397647 -0.050490057 0.044451058 0.052231939 -2.9892047 0 634600 -2.9892047 -2.9892047 0.0059416189 0.010098243 -0.0051396673 0.012866281 -2.9892047 0 634700 -2.9892047 -2.9892047 0.0045825008 0.0012901036 0.006612052 0.0058453468 -2.9892047 0 634800 -2.9892047 -2.9892047 -0.00012388205 -0.0022384319 0.00069480018 0.0011719856 -2.9892047 0 634804 -2.9892047 -2.9892047 -3.1157682e-05 -3.1630474e-05 -0.00019058944 0.00012874686 -2.9892047 0 Loop time of 2.52563 on 1 procs for 376 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98920051956 -2.98920474929 -2.98920474929 Force two-norm initial, final = 0.00894575 6.54355e-07 Force max component initial, final = 0.00587179 2.61247e-07 Final line search alpha, max atom move = 0.5 1.30623e-07 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4518 | 2.4518 | 2.4518 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 0.75 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05452 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634804 -2.9886521 -2.9886521 2.023322 4.331381 -3.6283583 5.3669433 -2.9886521 0 634900 -2.988666 -2.988666 -0.24401195 -0.12045042 -0.1305745 -0.48101091 -2.988666 0 635000 -2.9886665 -2.9886665 -0.06914851 -0.091769528 0.074555377 -0.19023138 -2.9886665 0 635100 -2.9886666 -2.9886666 -0.0030364501 0.0085980536 0.01325481 -0.030962214 -2.9886666 0 635200 -2.9886666 -2.9886666 0.00093206507 0.0041379274 0.0015848404 -0.0029265727 -2.9886666 0 635300 -2.9886666 -2.9886666 -0.00045986016 -0.00060087948 -0.00097576938 0.00019706838 -2.9886666 0 635400 -2.9886666 -2.9886666 0.00045849105 0.00049913915 0.00073591084 0.00014042317 -2.9886666 0 635500 -2.9886666 -2.9886666 -4.1281655e-05 -5.0282646e-05 -3.6217531e-05 -3.7344788e-05 -2.9886666 0 635510 -2.9886666 -2.9886666 2.5956199e-09 -5.0468733e-07 5.7280369e-07 -6.03295e-08 -2.9886666 0 Loop time of 4.70119 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98865205564 -2.98866656866 -2.98866656866 Force two-norm initial, final = 0.0108822 6.24373e-09 Force max component initial, final = 0.00735528 1.45491e-09 Final line search alpha, max atom move = 0.5 7.27454e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5598 | 4.5598 | 4.5598 | 0.0 | 96.99 Neigh | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 0.05 Comm | 0.036133 | 0.036133 | 0.036133 | 0.0 | 0.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 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 : 635510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635510 -2.9872599 -2.9872599 5.0789767 3.9118071 -2.7231231 14.048246 -2.9872599 0 635600 -2.987348 -2.987348 0.15519961 -0.44054964 1.0537254 -0.14757697 -2.987348 0 635700 -2.9873492 -2.9873492 0.02429553 -0.0034356907 -0.0058657419 0.082188022 -2.9873492 0 635800 -2.9873492 -2.9873492 -0.014500476 -0.0011230248 -0.024650243 -0.01772816 -2.9873492 0 635900 -2.9873492 -2.9873492 -0.0041402678 0.0055682527 -0.0092580086 -0.0087310476 -2.9873492 0 636000 -2.9873492 -2.9873492 -0.0018805971 -0.0011119356 -0.003146236 -0.0013836196 -2.9873492 0 636100 -2.9873492 -2.9873492 7.08486e-06 2.78176e-06 -2.0727107e-05 3.9199928e-05 -2.9873492 0 636200 -2.9873492 -2.9873492 4.0420718e-06 4.049833e-06 2.403668e-06 5.6727145e-06 -2.9873492 0 636214 -2.9873492 -2.9873492 1.5224321e-07 1.3124021e-06 -3.1027407e-07 -5.4539839e-07 -2.9873492 0 Loop time of 4.67199 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98725994646 -2.98734923641 -2.98734923641 Force two-norm initial, final = 0.02105 2.45522e-09 Force max component initial, final = 0.0192551 1.79929e-09 Final line search alpha, max atom move = 0.5 8.99645e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5287 | 4.5287 | 4.5287 | 0.0 | 96.93 Neigh | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 0.09 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.1021 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636214 -2.9852534 -2.9852534 7.6718494 3.0676885 -1.7372907 21.68515 -2.9852534 0 636300 -2.9854487 -2.9854487 1.0098485 1.4431047 0.52282733 1.0636136 -2.9854487 0 636400 -2.98545 -2.98545 -0.090512409 -0.024662348 -0.13949046 -0.10738442 -2.98545 0 636500 -2.9854501 -2.9854501 0.016482621 0.02359294 0.0077845433 0.018070379 -2.9854501 0 636600 -2.9854501 -2.9854501 0.0008882951 -0.0030354533 0.015527373 -0.0098270349 -2.9854501 0 636700 -2.9854501 -2.9854501 0.0044945573 0.0037317866 0.0048896796 0.0048622056 -2.9854501 0 636800 -2.9854501 -2.9854501 0.00033471473 0.00088341984 -0.0018692328 0.0019899571 -2.9854501 0 636839 -2.9854501 -2.9854501 0.00014008811 0.00049013264 0.00044423812 -0.00051410643 -2.9854501 0 Loop time of 4.13668 on 1 procs for 625 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 = -2.98525336717 -2.9854501201 -2.9854501201 Force two-norm initial, final = 0.0312294 1.18629e-06 Force max component initial, final = 0.0297312 7.04791e-07 Final line search alpha, max atom move = 1 7.04791e-07 Iterations, force evaluations = 625 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0077 | 4.0077 | 4.0077 | 0.0 | 96.88 Neigh | 0.0058722 | 0.0058722 | 0.0058722 | 0.0 | 0.14 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 0.78 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Other | | 0.09007 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636839 -2.9829694 -2.9829694 8.9821263 1.838059 -0.9389888 26.047309 -2.9829694 0 636900 -2.9832407 -2.9832407 -0.1309816 -0.44854085 -0.64099091 0.69658697 -2.9832407 0 637000 -2.9832444 -2.9832444 0.13547062 0.1384309 0.13223102 0.13574993 -2.9832444 0 637100 -2.9832445 -2.9832445 -0.015176114 -0.011091108 0.018935807 -0.05337304 -2.9832445 0 637200 -2.9832446 -2.9832446 -0.049849067 -0.019347323 -0.079217744 -0.050982135 -2.9832446 0 637300 -2.9832446 -2.9832446 -0.011441357 -0.0017669421 -0.02737176 -0.0051853702 -2.9832446 0 637400 -2.9832446 -2.9832446 -0.00042656268 0.00086217516 -0.0018274965 -0.00031436671 -2.9832446 0 637500 -2.9832446 -2.9832446 -2.8695504e-07 5.5114864e-06 -6.3121854e-06 -6.0166078e-08 -2.9832446 0 637558 -2.9832446 -2.9832446 -3.431005e-07 -1.7880542e-07 -7.9920269e-08 -7.7057582e-07 -2.9832446 0 Loop time of 4.95533 on 1 procs for 719 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 = -2.98296944099 -2.98324458969 -2.98324458969 Force two-norm initial, final = 0.0371763 1.56385e-09 Force max component initial, final = 0.0357277 1.05686e-09 Final line search alpha, max atom move = 1 1.05686e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.803 | 4.803 | 4.803 | 0.0 | 96.93 Neigh | 0.0070529 | 0.0070529 | 0.0070529 | 0.0 | 0.14 Comm | 0.037378 | 0.037378 | 0.037378 | 0.0 | 0.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.107 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637558 -2.9806788 -2.9806788 9.419848 0.82195307 -0.33987913 27.77747 -2.9806788 0 637600 -2.980971 -2.980971 0.26178245 0.0031263504 0.22752125 0.55469976 -2.980971 0 637700 -2.9809807 -2.9809807 -0.14686831 0.36348391 -0.54746146 -0.2566274 -2.9809807 0 637800 -2.9809813 -2.9809813 0.021463711 -0.059675584 0.06537966 0.058687059 -2.9809813 0 637900 -2.9809814 -2.9809814 0.0089484179 0.014407528 0.095809092 -0.083371366 -2.9809814 0 638000 -2.9809814 -2.9809814 0.00044844648 -0.0005182195 0.0091722363 -0.0073086774 -2.9809814 0 638100 -2.9809814 -2.9809814 -0.00028695257 -7.6189827e-05 -0.0020418926 0.0012572247 -2.9809814 0 638200 -2.9809814 -2.9809814 0.00016357824 8.2447035e-05 0.00077111194 -0.00036282427 -2.9809814 0 638300 -2.9809814 -2.9809814 6.8814176e-05 1.0265936e-05 0.00012980912 6.6367477e-05 -2.9809814 0 638400 -2.9809814 -2.9809814 -3.8840365e-06 -6.1848417e-06 -1.6785037e-06 -3.788764e-06 -2.9809814 0 638500 -2.9809814 -2.9809814 -2.176877e-06 -2.0523603e-06 -5.767898e-06 1.2896274e-06 -2.9809814 0 638600 -2.9809814 -2.9809814 1.3765122e-07 8.95175e-08 9.8217537e-08 2.2521863e-07 -2.9809814 0 638613 -2.9809814 -2.9809814 1.1010527e-08 4.3268444e-08 -2.0448765e-08 1.0211901e-08 -2.9809814 0 Loop time of 6.96797 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98067884433 -2.98098140454 -2.98098140454 Force two-norm initial, final = 0.039525 9.59082e-11 Force max component initial, final = 0.0381212 5.94222e-11 Final line search alpha, max atom move = 0.5 2.97111e-11 Iterations, force evaluations = 1055 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7573 | 6.7573 | 6.7573 | 0.0 | 96.98 Neigh | 0.0057101 | 0.0057101 | 0.0057101 | 0.0 | 0.08 Comm | 0.052496 | 0.052496 | 0.052496 | 0.0 | 0.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.02 Other | | 0.1511 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638613 -2.9785408 -2.9785408 8.9423556 -0.26924547 -0.0093704586 27.105683 -2.9785408 0 638700 -2.9788239 -2.9788239 0.24140997 0.540999 -0.016031793 0.19926271 -2.9788239 0 638800 -2.978825 -2.978825 0.031591594 0.13618428 0.027092211 -0.068501705 -2.978825 0 638900 -2.9788251 -2.9788251 0.011169182 0.021069113 0.0029026336 0.0095357982 -2.9788251 0 639000 -2.9788251 -2.9788251 -0.0071830559 -0.0099719924 -0.0071149339 -0.0044622412 -2.9788251 0 639100 -2.9788251 -2.9788251 -0.0025815263 -0.0026614988 -0.0031916649 -0.0018914152 -2.9788251 0 639200 -2.9788251 -2.9788251 -0.00048702157 0.00087945405 -0.0014733793 -0.00086713943 -2.9788251 0 639300 -2.9788251 -2.9788251 -3.2220334e-05 1.8037552e-05 1.3821823e-05 -0.00012852038 -2.9788251 0 639319 -2.9788251 -2.9788251 -5.6617265e-07 -1.1821479e-06 5.2306131e-07 -1.0394313e-06 -2.9788251 0 Loop time of 4.68357 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97854083468 -2.97882509914 -2.97882509914 Force two-norm initial, final = 0.0385418 1.01606e-07 Force max component initial, final = 0.0372209 2.36359e-08 Final line search alpha, max atom move = 0.5 1.18179e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5365 | 4.5365 | 4.5365 | 0.0 | 96.86 Neigh | 0.0086169 | 0.0086169 | 0.0086169 | 0.0 | 0.18 Comm | 0.035729 | 0.035729 | 0.035729 | 0.0 | 0.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.1018 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639319 -2.9766255 -2.9766255 8.2500172 -0.7503155 0.14367182 25.356695 -2.9766255 0 639400 -2.9768682 -2.9768682 0.094507261 0.2284035 0.038151403 0.01696688 -2.9768682 0 639500 -2.9768694 -2.9768694 0.015686774 0.0089361769 0.0062156267 0.031908518 -2.9768694 0 639600 -2.9768694 -2.9768694 0.033207139 -0.0061042716 0.04756501 0.058160678 -2.9768694 0 639700 -2.9768694 -2.9768694 8.5817544e-05 0.0016270775 0.0012826386 -0.0026522634 -2.9768694 0 639800 -2.9768694 -2.9768694 0.00057847913 0.0020512978 0.00049651939 -0.0008123798 -2.9768694 0 639900 -2.9768694 -2.9768694 4.9048946e-06 1.0090235e-05 -2.219583e-05 2.6820278e-05 -2.9768694 0 640000 -2.9768694 -2.9768694 -8.9781414e-06 9.6831115e-06 -1.7966289e-05 -1.8651246e-05 -2.9768694 0 640026 -2.9768694 -2.9768694 -3.0723941e-08 1.0733483e-07 -2.4372224e-07 4.4215585e-08 -2.9768694 0 Loop time of 4.68383 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97662548903 -2.97686942675 -2.97686942675 Force two-norm initial, final = 0.0360349 3.51108e-09 Force max component initial, final = 0.0348392 7.06211e-10 Final line search alpha, max atom move = 0.5 3.53105e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5359 | 4.5359 | 4.5359 | 0.0 | 96.84 Neigh | 0.008445 | 0.008445 | 0.008445 | 0.0 | 0.18 Comm | 0.035661 | 0.035661 | 0.035661 | 0.0 | 0.76 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640026 -2.9764863 -2.9764863 1.4240296 0.36393623 -0.55214713 4.4602997 -2.9764863 0 640100 -2.9764948 -2.9764948 0.037546311 0.088341855 0.0051205692 0.019176508 -2.9764948 0 640200 -2.9764949 -2.9764949 -0.0089136147 -0.032706743 -0.0011542193 0.0071201178 -2.9764949 0 640300 -2.9764949 -2.9764949 -0.018642721 -0.012145975 -0.02354507 -0.020237118 -2.9764949 0 640400 -2.9764949 -2.9764949 8.1408487e-07 0.0011641454 -0.00094946135 -0.00021224178 -2.9764949 0 640468 -2.9764949 -2.9764949 2.0277288e-05 -4.6583757e-05 7.5422323e-05 3.1993298e-05 -2.9764949 0 Loop time of 2.95592 on 1 procs for 442 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 = -2.97648625674 -2.97649493922 -2.97649493922 Force two-norm initial, final = 0.00640692 1.88767e-07 Force max component initial, final = 0.0061317 1.03698e-07 Final line search alpha, max atom move = 1 1.03698e-07 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8686 | 2.8686 | 2.8686 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.77 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.01 Other | | 0.06407 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640468 -2.9745878 -2.9745878 7.2575145 -0.98605504 0.11906388 22.639535 -2.9745878 0 640500 -2.9747699 -2.9747699 2.1350248 1.5497192 3.2231553 1.6321999 -2.9747699 0 640600 -2.9747823 -2.9747823 -0.184531 -0.37134941 -0.10519493 -0.077048673 -2.9747823 0 640700 -2.9747827 -2.9747827 -0.0052821266 0.049325475 -0.024257025 -0.04091483 -2.9747827 0 640800 -2.9747828 -2.9747828 0.0379411 0.038189405 0.040169113 0.03546478 -2.9747828 0 640900 -2.9747828 -2.9747828 0.005928681 0.0085390768 0.0070633457 0.0021836205 -2.9747828 0 641000 -2.9747828 -2.9747828 -0.0005958369 0.0020865747 -0.0051658809 0.0012917955 -2.9747828 0 641100 -2.9747828 -2.9747828 -8.8143636e-05 1.4520309e-05 -0.00015257179 -0.00012637943 -2.9747828 0 641179 -2.9747828 -2.9747828 -1.3006507e-07 6.3856459e-07 -1.5454208e-07 -8.7421772e-07 -2.9747828 0 Loop time of 4.68035 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9745877784 -2.97478279516 -2.97478279516 Force two-norm initial, final = 0.0321834 2.57358e-08 Force max component initial, final = 0.0311266 5.49047e-09 Final line search alpha, max atom move = 0.5 2.74524e-09 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5371 | 4.5371 | 4.5371 | 0.0 | 96.94 Neigh | 0.0053411 | 0.0053411 | 0.0053411 | 0.0 | 0.11 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 0.75 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641179 -2.9731823 -2.9731823 6.2005988 -1.1136102 0.21676629 19.49864 -2.9731823 0 641200 -2.9733098 -2.9733098 -0.44254056 0.46998067 2.0268826 -3.8244849 -2.9733098 0 641300 -2.9733274 -2.9733274 0.13032265 0.17433503 0.12962911 0.087003826 -2.9733274 0 641400 -2.9733278 -2.9733278 -0.0056339814 0.0016279153 -0.0016981484 -0.016831711 -2.9733278 0 641500 -2.9733279 -2.9733279 0.0093085594 -0.0065285536 0.0013004219 0.03315381 -2.9733279 0 641600 -2.9733279 -2.9733279 0.0027566444 0.0042463487 0.00019598534 0.0038275991 -2.9733279 0 641700 -2.9733279 -2.9733279 5.4548881e-06 7.1909682e-06 2.1179822e-06 7.0557138e-06 -2.9733279 0 641800 -2.9733279 -2.9733279 8.5499417e-08 1.0313262e-07 2.536428e-08 1.2800135e-07 -2.9733279 0 641843 -2.9733279 -2.9733279 -6.6209292e-09 -1.5761276e-08 -5.2391885e-09 1.1376765e-09 -2.9733279 0 Loop time of 4.37046 on 1 procs for 664 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 = -2.97318231288 -2.97332785778 -2.97332785778 Force two-norm initial, final = 0.0277267 2.30016e-11 Force max component initial, final = 0.0268218 2.16918e-11 Final line search alpha, max atom move = 1 2.16918e-11 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2308 | 4.2308 | 4.2308 | 0.0 | 96.80 Neigh | 0.0082536 | 0.0082536 | 0.0082536 | 0.0 | 0.19 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.77 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.02 Other | | 0.09686 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641843 -2.9720226 -2.9720226 5.0645363 -1.1864313 0.18107334 16.198967 -2.9720226 0 641900 -2.9721222 -2.9721222 0.18059794 -0.85915799 0.27284728 1.1281045 -2.9721222 0 642000 -2.9721242 -2.9721242 0.015365163 -0.02133883 -0.12734152 0.19477583 -2.9721242 0 642100 -2.9721243 -2.9721243 -0.0051823488 -0.0061889101 -0.014560773 0.0052026365 -2.9721243 0 642200 -2.9721243 -2.9721243 -0.0026694713 -0.00045208121 -0.01411689 0.0065605577 -2.9721243 0 642300 -2.9721243 -2.9721243 0.00053735361 0.0024419651 -0.0030446448 0.0022147406 -2.9721243 0 642400 -2.9721243 -2.9721243 -0.00038832868 -0.0015509153 0.00077588628 -0.00038995702 -2.9721243 0 642500 -2.9721243 -2.9721243 -1.63032e-05 0.00042196759 0.00015851567 -0.00062939286 -2.9721243 0 642600 -2.9721243 -2.9721243 -0.00011914569 -0.00011928815 -0.00012164007 -0.00011650885 -2.9721243 0 642700 -2.9721243 -2.9721243 -7.7254813e-05 -5.0996173e-05 -7.2908501e-05 -0.00010785977 -2.9721243 0 642800 -2.9721243 -2.9721243 -3.1819404e-07 -3.1970781e-07 -2.2069154e-08 -6.1280516e-07 -2.9721243 0 642900 -2.9721243 -2.9721243 -4.4592848e-11 -1.0872409e-10 6.4240117e-11 -8.929457e-11 -2.9721243 0 642926 -2.9721243 -2.9721243 7.8884434e-11 3.1608074e-10 -3.5050816e-10 2.7108072e-10 -2.9721243 0 Loop time of 7.22632 on 1 procs for 1083 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97202259432 -2.97212430656 -2.97212430656 Force two-norm initial, final = 0.0230556 8.80543e-13 Force max component initial, final = 0.0222929 4.82532e-13 Final line search alpha, max atom move = 0.5 2.41266e-13 Iterations, force evaluations = 1083 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0024 | 7.0024 | 7.0024 | 0.0 | 96.90 Neigh | 0.0079753 | 0.0079753 | 0.0079753 | 0.0 | 0.11 Comm | 0.054937 | 0.054937 | 0.054937 | 0.0 | 0.76 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.02 Other | | 0.1595 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 642926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642926 -2.9710956 -2.9710956 3.9898681 -1.0943367 0.090796557 12.973145 -2.9710956 0 643000 -2.9711605 -2.9711605 0.049383435 0.18267644 0.086508663 -0.12103479 -2.9711605 0 643100 -2.9711617 -2.9711617 0.021183972 0.033348953 0.033058556 -0.0028555917 -2.9711617 0 643200 -2.9711617 -2.9711617 0.014388249 0.017464832 0.023861369 0.001838545 -2.9711617 0 643300 -2.9711617 -2.9711617 0.0041301947 0.0035155233 -0.0019334267 0.010808487 -2.9711617 0 643400 -2.9711617 -2.9711617 0.0088459856 0.0045631133 0.0064301709 0.015544673 -2.9711617 0 643500 -2.9711617 -2.9711617 -0.0011323243 -0.00089407479 -0.00085923886 -0.0016436592 -2.9711617 0 643600 -2.9711617 -2.9711617 0.00064527406 0.00051200316 0.00043487016 0.00098894885 -2.9711617 0 643632 -2.9711617 -2.9711617 2.0747556e-07 -1.1585426e-05 1.3131306e-05 -9.2345377e-07 -2.9711617 0 Loop time of 4.6036 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97109562792 -2.97116172824 -2.97116172824 Force two-norm initial, final = 0.0184774 1.96224e-07 Force max component initial, final = 0.0178604 4.31893e-08 Final line search alpha, max atom move = 0.5 2.15946e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4625 | 4.4625 | 4.4625 | 0.0 | 96.93 Neigh | 0.0035555 | 0.0035555 | 0.0035555 | 0.0 | 0.08 Comm | 0.035663 | 0.035663 | 0.035663 | 0.0 | 0.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643632 -2.970389 -2.970389 3.0588623 -0.85419117 0.13108925 9.8996887 -2.970389 0 643700 -2.9704276 -2.9704276 -0.0558134 0.1037242 -0.084731671 -0.18643272 -2.9704276 0 643800 -2.970428 -2.970428 -0.016556154 0.041039634 -0.026346001 -0.064362095 -2.970428 0 643900 -2.970428 -2.970428 0.0089593789 0.0051448902 0.042920938 -0.021187691 -2.970428 0 644000 -2.970428 -2.970428 -0.0033298598 -0.012631909 -0.00028576888 0.0029280982 -2.970428 0 644100 -2.970428 -2.970428 -0.0004025365 -0.00078970158 -0.00070600929 0.00028810136 -2.970428 0 644200 -2.970428 -2.970428 0.00038949118 0.00036875589 -2.026579e-05 0.00081998345 -2.970428 0 644300 -2.970428 -2.970428 9.7431226e-05 5.4755501e-05 0.00044815486 -0.00021061668 -2.970428 0 644364 -2.970428 -2.970428 2.408124e-05 4.3779552e-05 3.8354341e-05 -9.8901742e-06 -2.970428 0 Loop time of 4.82122 on 1 procs for 732 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97038901889 -2.97042801035 -2.97042801035 Force two-norm initial, final = 0.0141002 1.04481e-07 Force max component initial, final = 0.0136333 6.03067e-08 Final line search alpha, max atom move = 0.5 3.01534e-08 Iterations, force evaluations = 732 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.676 | 4.676 | 4.676 | 0.0 | 96.99 Neigh | 0.0034974 | 0.0034974 | 0.0034974 | 0.0 | 0.07 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 0.75 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.1044 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644364 -2.969895 -2.969895 2.047352 -0.7525831 0.080246667 6.8143924 -2.969895 0 644400 -2.9699129 -2.9699129 0.096994204 -0.0029908238 -0.29113723 0.58511067 -2.9699129 0 644500 -2.9699139 -2.9699139 0.090446778 0.039452553 0.17602036 0.055867424 -2.9699139 0 644600 -2.969914 -2.969914 0.024664622 0.0093259332 0.050139443 0.014528491 -2.969914 0 644700 -2.9699141 -2.9699141 0.00052599728 0.029233462 0.0060094246 -0.033664895 -2.9699141 0 644800 -2.9699141 -2.9699141 -0.0013549289 -0.0021831641 -0.00083803208 -0.0010435906 -2.9699141 0 644900 -2.9699141 -2.9699141 0.00057577644 -4.6254551e-05 0.00066177786 0.001111806 -2.9699141 0 645000 -2.9699141 -2.9699141 1.6854432e-06 -2.9339957e-05 7.5735854e-05 -4.1339568e-05 -2.9699141 0 645070 -2.9699141 -2.9699141 -4.0899835e-09 -1.7908341e-09 -6.7706932e-08 5.7227816e-08 -2.9699141 0 Loop time of 4.72308 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96989499963 -2.9699140591 -2.9699140591 Force two-norm initial, final = 0.00973271 4.72441e-09 Force max component initial, final = 0.00938672 1.15109e-09 Final line search alpha, max atom move = 0.5 5.75545e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5808 | 4.5808 | 4.5808 | 0.0 | 96.99 Neigh | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.04 Comm | 0.03614 | 0.03614 | 0.03614 | 0.0 | 0.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.1033 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 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 : 645070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645070 -2.9696066 -2.9696066 1.278361 -0.28876792 0.081924629 4.0419263 -2.9696066 0 645100 -2.969613 -2.969613 0.059742526 0.51258523 0.30043827 -0.63379592 -2.969613 0 645200 -2.9696133 -2.9696133 -0.0013056066 0.0041470473 0.0034914123 -0.011555279 -2.9696133 0 645300 -2.9696133 -2.9696133 0.0007135464 -0.0022497451 0.0021152103 0.002275174 -2.9696133 0 645400 -2.9696133 -2.9696133 -2.3472256e-06 4.3000439e-06 5.4399187e-06 -1.678164e-05 -2.9696133 0 645425 -2.9696133 -2.9696133 -5.5588558e-09 5.7328672e-07 -2.2620088e-07 -3.6376241e-07 -2.9696133 0 Loop time of 2.34612 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9696065953 -2.96961328451 -2.96961328451 Force two-norm initial, final = 0.00574979 9.41328e-09 Force max component initial, final = 0.00556862 2.16446e-09 Final line search alpha, max atom move = 0.5 1.08223e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2773 | 2.2773 | 2.2773 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Other | | 0.05082 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645425 -2.9695207 -2.9695207 0.43397799 -0.0515313 0.084927082 1.2685382 -2.9695207 0 645500 -2.9695213 -2.9695213 0.060743049 0.16277758 0.05244758 -0.03299601 -2.9695213 0 645600 -2.9695213 -2.9695213 -0.0078156383 -0.0033494657 -0.016319081 -0.0037783681 -2.9695213 0 645700 -2.9695213 -2.9695213 0.0027810616 0.004185168 0.0024198436 0.0017381732 -2.9695213 0 645779 -2.9695213 -2.9695213 9.2611279e-06 -2.3783549e-05 0.00038001395 -0.00032844702 -2.9695213 0 Loop time of 2.33465 on 1 procs for 354 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96952066198 -2.96952133 -2.96952133 Force two-norm initial, final = 0.00180361 7.31511e-07 Force max component initial, final = 0.00174787 5.23623e-07 Final line search alpha, max atom move = 0.5 2.61811e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 0.73 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Other | | 0.04988 | | | 2.14 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: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645779 -2.9696343 -2.9696343 -0.50924867 0.07844033 -0.095891355 -1.510295 -2.9696343 0 645800 -2.9696351 -2.9696351 0.23739431 -0.032815133 0.36218386 0.3828142 -2.9696351 0 645900 -2.9696353 -2.9696353 -0.023772018 -0.028463478 -0.017327139 -0.025525438 -2.9696353 0 646000 -2.9696353 -2.9696353 0.003333048 0.011301157 0.0023684356 -0.0036704484 -2.9696353 0 646100 -2.9696353 -2.9696353 0.00015646631 2.7618377e-05 -0.00071151507 0.0011532956 -2.9696353 0 646133 -2.9696353 -2.9696353 -6.409871e-06 6.8353356e-05 -0.00012592824 3.8345267e-05 -2.9696353 0 Loop time of 2.36881 on 1 procs for 354 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.969634339 -2.96963528189 -2.96963528189 Force two-norm initial, final = 0.00214708 2.16872e-07 Force max component initial, final = 0.00208105 1.73511e-07 Final line search alpha, max atom move = 0.5 8.67557e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2991 | 2.2991 | 2.2991 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.05152 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646133 -2.9699484 -2.9699484 -1.2884372 0.35640844 -0.10018216 -4.121538 -2.9699484 0 646200 -2.9699555 -2.9699555 0.19061506 0.065556012 0.077748694 0.42854047 -2.9699555 0 646300 -2.9699558 -2.9699558 -0.011743537 -0.02014422 -0.015110946 2.4555027e-05 -2.9699558 0 646400 -2.9699558 -2.9699558 -0.0080063795 -0.0072846376 -0.0036175964 -0.013116905 -2.9699558 0 646500 -2.9699558 -2.9699558 -0.0047792197 -0.0033928129 -0.0031324839 -0.0078123622 -2.9699558 0 646600 -2.9699558 -2.9699558 -0.00091310426 -0.0009311971 -0.0014560793 -0.00035203638 -2.9699558 0 646700 -2.9699558 -2.9699558 -0.00033116533 0.00041146005 -0.00081451011 -0.00059044594 -2.9699558 0 646800 -2.9699558 -2.9699558 -0.00020380793 -0.00092780569 0.00067378291 -0.00035740101 -2.9699558 0 646861 -2.9699558 -2.9699558 0.0011826 0.00065197077 0.0013268709 0.0015689584 -2.9699558 0 Loop time of 4.96677 on 1 procs for 728 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 = -2.9699484281 -2.9699557719 -2.9699557719 Force two-norm initial, final = 0.00586981 2.97612e-06 Force max component initial, final = 0.00567887 2.16178e-06 Final line search alpha, max atom move = 1 2.16178e-06 Iterations, force evaluations = 728 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8209 | 4.8209 | 4.8209 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037493 | 0.037493 | 0.037493 | 0.0 | 0.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1074 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646861 -2.9704685 -2.9704685 -2.0398606 0.6195522 -0.056051542 -6.6830825 -2.9704685 0 646900 -2.9704868 -2.9704868 -0.63935368 -0.12925981 -0.56330621 -1.225495 -2.9704868 0 647000 -2.9704882 -2.9704882 -0.048801307 0.028990418 -0.21127871 0.035884373 -2.9704882 0 647100 -2.9704882 -2.9704882 0.023144656 0.011445797 0.039323804 0.018664366 -2.9704882 0 647200 -2.9704882 -2.9704882 -0.0039465852 -0.0044889468 -0.002241005 -0.0051098037 -2.9704882 0 647300 -2.9704882 -2.9704882 -0.0026243318 -0.0029584982 0.0011322697 -0.0060467669 -2.9704882 0 647400 -2.9704882 -2.9704882 0.00086928005 0.00043777582 0.0016941877 0.00047587663 -2.9704882 0 647500 -2.9704882 -2.9704882 5.6981481e-07 -4.1575873e-05 2.0653555e-05 2.2631762e-05 -2.9704882 0 647543 -2.9704882 -2.9704882 5.9558074e-06 5.0920534e-06 1.8952924e-06 1.0880076e-05 -2.9704882 0 Loop time of 4.55475 on 1 procs for 682 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 = -2.97046846359 -2.97048823671 -2.97048823671 Force two-norm initial, final = 0.00952277 1.75583e-08 Force max component initial, final = 0.00920728 1.49894e-08 Final line search alpha, max atom move = 1 1.49894e-08 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4177 | 4.4177 | 4.4177 | 0.0 | 96.99 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.05 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.09963 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 647543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647543 -2.9712024 -2.9712024 -2.8455471 0.75291572 -0.10576603 -9.183791 -2.9712024 0 647600 -2.9712402 -2.9712402 -0.62839374 -1.2852887 -0.18363065 -0.41626185 -2.9712402 0 647700 -2.9712408 -2.9712408 -0.0010593755 0.00031330176 -0.021169989 0.017678561 -2.9712408 0 647800 -2.9712408 -2.9712408 0.0035688714 0.0060647045 0.0043581689 0.00028374072 -2.9712408 0 647900 -2.9712408 -2.9712408 0.0002167218 0.0027998896 -0.00077617476 -0.0013735495 -2.9712408 0 648000 -2.9712408 -2.9712408 -6.957691e-05 -0.00015267498 -2.5453598e-05 -3.0602151e-05 -2.9712408 0 648100 -2.9712408 -2.9712408 1.9222303e-05 1.9053532e-05 1.9835644e-05 1.8777734e-05 -2.9712408 0 648200 -2.9712408 -2.9712408 -5.953615e-07 8.6539335e-07 -1.04181e-06 -1.6096678e-06 -2.9712408 0 648250 -2.9712408 -2.9712408 1.7030365e-09 -3.8092655e-09 6.8620642e-10 8.2321685e-09 -2.9712408 0 Loop time of 4.71698 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97120237573 -2.97124076772 -2.97124076772 Force two-norm initial, final = 0.0130795 6.82279e-10 Force max component initial, final = 0.0126503 1.43751e-10 Final line search alpha, max atom move = 0.5 7.18755e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5752 | 4.5752 | 4.5752 | 0.0 | 97.00 Neigh | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.05 Comm | 0.036177 | 0.036177 | 0.036177 | 0.0 | 0.77 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 648250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648250 -2.9721596 -2.9721596 -3.7229427 0.83479157 -0.20596715 -11.797653 -2.9721596 0 648300 -2.9722223 -2.9722223 -0.69399228 -0.30646654 -0.99623138 -0.77927891 -2.9722223 0 648400 -2.9722234 -2.9722234 0.084498875 0.1053898 0.10427863 0.043828199 -2.9722234 0 648500 -2.9722234 -2.9722234 -0.013675728 -0.032610679 -0.0075812573 -0.00083524816 -2.9722234 0 648600 -2.9722234 -2.9722234 0.0040380173 0.045538663 -0.020045 -0.013379611 -2.9722234 0 648700 -2.9722234 -2.9722234 0.001231343 -0.0031218754 0.0019458306 0.0048700736 -2.9722234 0 648800 -2.9722234 -2.9722234 -0.0016393777 0.0058027023 -0.003442298 -0.0072785374 -2.9722234 0 648900 -2.9722234 -2.9722234 0.00039492962 -0.00019021379 -0.00072208177 0.0020970844 -2.9722234 0 648955 -2.9722234 -2.9722234 1.0517985e-05 -3.8369316e-05 0.00015853261 -8.8609342e-05 -2.9722234 0 Loop time of 4.67271 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9721595584 -2.97222343584 -2.97222343584 Force two-norm initial, final = 0.0167825 2.72512e-07 Force max component initial, final = 0.0162467 2.18255e-07 Final line search alpha, max atom move = 0.5 1.09127e-07 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5338 | 4.5338 | 4.5338 | 0.0 | 97.03 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.04 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.02 Other | | 0.1008 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 648955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648955 -2.9733522 -2.9733522 -4.4943494 0.91735478 -0.16632695 -14.234076 -2.9733522 0 649000 -2.9734443 -2.9734443 -0.14652049 -1.2451983 -0.049172001 0.85480883 -2.9734443 0 649100 -2.9734475 -2.9734475 -0.024740109 -0.034016238 -0.059414246 0.019210157 -2.9734475 0 649200 -2.9734475 -2.9734475 0.0038103891 0.0051329591 0.0044129219 0.0018852863 -2.9734475 0 649241 -2.9734475 -2.9734475 -0.00032146074 5.6114664e-05 -0.00018115056 -0.00083934632 -2.9734475 0 Loop time of 1.89238 on 1 procs for 286 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 = -2.97335223783 -2.97344752564 -2.97344752564 Force two-norm initial, final = 0.0202434 1.53349e-06 Force max component initial, final = 0.0195956 1.1555e-06 Final line search alpha, max atom move = 1 1.1555e-06 Iterations, force evaluations = 286 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 96.97 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.09 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 0.75 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Other | | 0.04086 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 649241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649241 -2.974791 -2.974791 -5.2612286 0.8883176 -0.086660309 -16.585343 -2.974791 0 649300 -2.9749199 -2.9749199 -0.011341787 0.87379934 0.068906461 -0.97673116 -2.9749199 0 649400 -2.9749231 -2.9749231 -0.071334848 -0.15757699 -0.037958509 -0.018469051 -2.9749231 0 649500 -2.9749235 -2.9749235 0.07483325 0.20387394 -0.0039665271 0.024592341 -2.9749235 0 649600 -2.9749236 -2.9749236 0.014964436 0.046317067 0.068413985 -0.069837743 -2.9749236 0 649700 -2.9749236 -2.9749236 0.0090618415 0.0150296 0.0071072284 0.0050486964 -2.9749236 0 649800 -2.9749236 -2.9749236 0.0017610039 0.0011783643 0.0017604863 0.002344161 -2.9749236 0 649900 -2.9749236 -2.9749236 -8.3580806e-06 -0.00010449655 -9.191768e-05 0.00017133999 -2.9749236 0 650000 -2.9749236 -2.9749236 2.7578908e-06 -5.3122908e-06 1.2125208e-05 1.4607548e-06 -2.9749236 0 650100 -2.9749236 -2.9749236 7.2119696e-07 1.734443e-07 1.0758965e-06 9.1425012e-07 -2.9749236 0 650200 -2.9749236 -2.9749236 1.4381461e-07 6.0512368e-08 9.8043955e-08 2.7288751e-07 -2.9749236 0 650298 -2.9749236 -2.9749236 -2.2565931e-10 -6.9500166e-11 -2.4960151e-10 -3.5787626e-10 -2.9749236 0 Loop time of 7.10048 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97479102107 -2.97492361552 -2.97492361552 Force two-norm initial, final = 0.0235778 8.702e-12 Force max component initial, final = 0.0228237 1.93746e-12 Final line search alpha, max atom move = 0.5 9.68732e-13 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.887 | 6.887 | 6.887 | 0.0 | 96.99 Neigh | 0.0045831 | 0.0045831 | 0.0045831 | 0.0 | 0.06 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 0.75 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.02 Other | | 0.154 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650298 -2.9764827 -2.9764827 -5.9861944 0.80945222 0.0095926528 -18.777628 -2.9764827 0 650300 -2.976492 -2.976492 -2.4242572 -3.5210614 -3.4901312 -0.26157887 -2.976492 0 650400 -2.9766567 -2.9766567 0.19759666 0.40133319 0.10085843 0.090598349 -2.9766567 0 650500 -2.9766568 -2.9766568 0.0074097802 -0.0094094086 0.0123442 0.019294549 -2.9766568 0 650600 -2.9766568 -2.9766568 -0.0018632157 -0.00064217594 -0.0064107224 0.0014632511 -2.9766568 0 650700 -2.9766568 -2.9766568 -0.0011080943 -0.00058532196 -0.0015181922 -0.0012207686 -2.9766568 0 650800 -2.9766568 -2.9766568 -0.0010413454 -0.0016095467 -0.00027638136 -0.0012381082 -2.9766568 0 650900 -2.9766568 -2.9766568 -0.00013237257 -0.00013329566 -0.00012928993 -0.00013453213 -2.9766568 0 651000 -2.9766568 -2.9766568 -4.6664516e-06 -4.8589004e-06 -3.9583202e-06 -5.1821344e-06 -2.9766568 0 651100 -2.9766568 -2.9766568 2.0680632e-06 1.7067641e-06 6.1853349e-07 3.8788919e-06 -2.9766568 0 651200 -2.9766568 -2.9766568 1.6709144e-06 -2.4609176e-06 6.7832619e-06 6.9039888e-07 -2.9766568 0 651242 -2.9766568 -2.9766568 -4.9298759e-07 3.2342339e-08 -9.6387887e-07 -5.4742624e-07 -2.9766568 0 Loop time of 6.33683 on 1 procs for 944 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97648272753 -2.97665683006 -2.97665683006 Force two-norm initial, final = 0.0266892 3.05897e-09 Force max component initial, final = 0.0258288 1.32523e-09 Final line search alpha, max atom move = 0.5 6.62613e-10 Iterations, force evaluations = 944 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.148 | 6.148 | 6.148 | 0.0 | 97.02 Neigh | 0.0038776 | 0.0038776 | 0.0038776 | 0.0 | 0.06 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 0.74 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.1365 | | | 2.15 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: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651242 -2.9784215 -2.9784215 -6.864694 0.37608458 -0.16026611 -20.8099 -2.9784215 0 651300 -2.9786334 -2.9786334 0.42806307 -1.3861693 0.3179758 2.3523827 -2.9786334 0 651400 -2.9786401 -2.9786401 -0.008727298 0.0015826344 -0.00022671579 -0.027537813 -2.9786401 0 651500 -2.9786402 -2.9786402 0.0012961841 0.0020735538 0.0019537711 -0.00013877251 -2.9786402 0 651595 -2.9786402 -2.9786402 -1.4554139e-05 5.9875408e-06 1.0349637e-05 -5.9999594e-05 -2.9786402 0 Loop time of 2.38376 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97842154934 -2.97864018907 -2.97864018907 Force two-norm initial, final = 0.0295597 1.89329e-07 Force max component initial, final = 0.0286098 8.24904e-08 Final line search alpha, max atom move = 0.5 4.12452e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.309 | 2.309 | 2.309 | 0.0 | 96.87 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.16 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Other | | 0.05246 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651595 -2.9805837 -2.9805837 -7.3784588 -0.039842523 0.11428207 -22.209816 -2.9805837 0 651600 -2.9807531 -2.9807531 2.2546211 3.6967094 5.0645313 -1.9973775 -2.9807531 0 651700 -2.9808308 -2.9808308 0.10154148 0.80925098 0.59243658 -1.0970631 -2.9808308 0 651800 -2.9808365 -2.9808365 -0.29509953 -0.29987196 -0.15822021 -0.42720641 -2.9808365 0 651900 -2.9808378 -2.9808378 0.082796975 -0.17996459 0.15771947 0.27063605 -2.9808378 0 652000 -2.9808384 -2.9808384 0.005278722 -0.0011903539 0.0057726132 0.011253907 -2.9808384 0 652100 -2.9808384 -2.9808384 4.9592763e-05 0.00081195479 -0.00059487164 -6.8304867e-05 -2.9808384 0 652200 -2.9808384 -2.9808384 2.4909415e-05 5.0851512e-05 5.9231313e-05 -3.5354582e-05 -2.9808384 0 652300 -2.9808384 -2.9808384 -3.8938932e-11 -4.2732367e-10 -9.0084504e-12 3.1951532e-10 -2.9808384 0 652306 -2.9808384 -2.9808384 1.7312246e-10 -1.6058858e-08 5.3936446e-09 1.1184581e-08 -2.9808384 0 Loop time of 4.7257 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98058371107 -2.98083841446 -2.98083841446 Force two-norm initial, final = 0.0315581 7.12763e-11 Force max component initial, final = 0.030517 2.20499e-11 Final line search alpha, max atom move = 0.5 1.1025e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5796 | 4.5796 | 4.5796 | 0.0 | 96.91 Neigh | 0.0060403 | 0.0060403 | 0.0060403 | 0.0 | 0.13 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 0.77 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.1029 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652306 -2.9828928 -2.9828928 -7.7523763 -0.74114203 0.33997182 -22.855959 -2.9828928 0 652400 -2.9831601 -2.9831601 0.3916397 0.10133509 0.15986542 0.9137186 -2.9831601 0 652500 -2.9831663 -2.9831663 -0.032016705 0.12297512 -0.11351418 -0.10551105 -2.9831663 0 652600 -2.9831676 -2.9831676 -0.01736 0.026628965 0.10106151 -0.17977047 -2.9831676 0 652700 -2.9831678 -2.9831678 -0.025688656 -0.10016306 0.036932816 -0.01383573 -2.9831678 0 652800 -2.9831678 -2.9831678 -0.0014090945 -0.0028347862 0.00016753437 -0.0015600315 -2.9831678 0 652900 -2.9831678 -2.9831678 -0.0037203598 -0.0082648267 0.0007258266 -0.0036220793 -2.9831678 0 653000 -2.9831678 -2.9831678 -3.9440488e-05 -7.8488313e-05 1.230021e-06 -4.1063171e-05 -2.9831678 0 653036 -2.9831678 -2.9831678 -6.1231238e-06 -3.913001e-06 -9.7287874e-06 -4.7275829e-06 -2.9831678 0 Loop time of 4.87074 on 1 procs for 730 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98289284481 -2.98316784458 -2.98316784458 Force two-norm initial, final = 0.032504 2.0279e-08 Force max component initial, final = 0.0313863 1.33524e-08 Final line search alpha, max atom move = 0.5 6.67619e-09 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7208 | 4.7208 | 4.7208 | 0.0 | 96.92 Neigh | 0.0056469 | 0.0056469 | 0.0056469 | 0.0 | 0.12 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.1063 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653036 -2.985215 -2.985215 -7.6116573 -1.6785667 0.86496663 -22.021372 -2.985215 0 653100 -2.9854693 -2.9854693 -0.85440308 -2.2865889 0.57237797 -0.84899828 -2.9854693 0 653200 -2.9854746 -2.9854746 0.0052260895 0.0076962533 -0.027089229 0.035071245 -2.9854746 0 653300 -2.9854747 -2.9854747 -4.1465848e-05 -0.0037876171 -0.008660005 0.012323225 -2.9854747 0 653389 -2.9854747 -2.9854747 0.00020837355 -0.00010239391 0.00043968364 0.00028783093 -2.9854747 0 Loop time of 2.34462 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98521498839 -2.98547465547 -2.98547465547 Force two-norm initial, final = 0.0314276 8.30279e-07 Force max component initial, final = 0.030222 6.03089e-07 Final line search alpha, max atom move = 0.5 3.01545e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2659 | 2.2659 | 2.2659 | 0.0 | 96.64 Neigh | 0.01 | 0.01 | 0.01 | 0.0 | 0.43 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 0.77 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Other | | 0.05025 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653389 -2.987322 -2.987322 -6.8197744 -2.7287606 1.5952647 -19.325827 -2.987322 0 653400 -2.9874828 -2.9874828 -0.8585494 -1.2661012 -0.53450457 -0.77504243 -2.9874828 0 653500 -2.9875213 -2.9875213 -0.78071335 -0.052931762 -0.041367105 -2.2478412 -2.9875213 0 653600 -2.9875223 -2.9875223 -0.010377018 -0.025102384 -0.024908684 0.018880014 -2.9875223 0 653700 -2.9875224 -2.9875224 -0.052843916 -0.0083407536 -0.010063606 -0.14012739 -2.9875224 0 653800 -2.9875224 -2.9875224 0.00074616819 0.0024773335 0.00048963575 -0.00072846468 -2.9875224 0 653900 -2.9875224 -2.9875224 -0.0014690289 -0.0011768417 -0.0017937577 -0.0014364874 -2.9875224 0 654000 -2.9875224 -2.9875224 0.00043886845 7.4626742e-05 9.3701022e-05 0.0011482776 -2.9875224 0 654093 -2.9875224 -2.9875224 -1.2165749e-05 3.2411527e-05 -0.00010499764 3.6088862e-05 -2.9875224 0 Loop time of 4.60673 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98732202223 -2.9875223956 -2.9875223956 Force two-norm initial, final = 0.0278382 1.92614e-07 Force max component initial, final = 0.0265078 1.43942e-07 Final line search alpha, max atom move = 0.5 7.19712e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.47 | 4.47 | 4.47 | 0.0 | 97.03 Neigh | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.04 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 0.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.02 Other | | 0.09933 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654093 -2.9889219 -2.9889219 -5.1471173 -3.7898219 2.6107962 -14.262326 -2.9889219 0 654100 -2.9889949 -2.9889949 0.036538126 -0.80574932 -0.23535453 1.1507182 -2.9889949 0 654200 -2.9890262 -2.9890262 -0.53946777 -0.64135477 -0.019461492 -0.95758704 -2.9890262 0 654300 -2.9890289 -2.9890289 -0.092662652 0.15661049 -0.17153916 -0.26305928 -2.9890289 0 654400 -2.9890294 -2.9890294 0.028787068 -0.013887332 0.13842141 -0.038172877 -2.9890294 0 654500 -2.9890296 -2.9890296 0.0051510589 0.018366 -0.0094783609 0.0065655378 -2.9890296 0 654600 -2.9890296 -2.9890296 0.012426019 0.00044519851 0.026191438 0.010641421 -2.9890296 0 654700 -2.9890296 -2.9890296 -0.0017933505 0.0026573622 0.0038178492 -0.011855263 -2.9890296 0 654800 -2.9890296 -2.9890296 -5.4989435e-06 0.00055450197 -0.00019140614 -0.00037959266 -2.9890296 0 654840 -2.9890296 -2.9890296 7.9027141e-07 -1.5093796e-05 6.4474323e-06 1.1017178e-05 -2.9890296 0 Loop time of 5.01194 on 1 procs for 747 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98892185582 -2.9890296022 -2.9890296022 Force two-norm initial, final = 0.0212594 1.03777e-07 Force max component initial, final = 0.0195533 2.09049e-08 Final line search alpha, max atom move = 0.5 1.04524e-08 Iterations, force evaluations = 747 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8594 | 4.8594 | 4.8594 | 0.0 | 96.96 Neigh | 0.0039337 | 0.0039337 | 0.0039337 | 0.0 | 0.08 Comm | 0.038574 | 0.038574 | 0.038574 | 0.0 | 0.77 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.1091 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654840 -2.9897481 -2.9897481 -2.6287851 -4.654598 3.8519044 -7.0836618 -2.9897481 0 654900 -2.9897743 -2.9897743 0.047709697 -0.067268689 0.57986118 -0.3694634 -2.9897743 0 655000 -2.989775 -2.989775 0.086049028 0.094967949 0.059537907 0.10364123 -2.989775 0 655100 -2.9897751 -2.9897751 -0.0052292197 -0.0009031182 -0.020553104 0.0057685633 -2.9897751 0 655200 -2.9897751 -2.9897751 0.0034831559 0.0044823987 0.0028366656 0.0031304033 -2.9897751 0 655300 -2.9897751 -2.9897751 0.0026656919 -0.0028587526 -0.0025025836 0.013358412 -2.9897751 0 655400 -2.9897751 -2.9897751 -0.0018696778 -0.004677118 -0.0045416726 0.0036097573 -2.9897751 0 655500 -2.9897751 -2.9897751 -0.0012428981 -0.0014576227 -0.0014891507 -0.00078192092 -2.9897751 0 655600 -2.9897751 -2.9897751 0.00062033882 0.00077217364 0.00031724187 0.00077160097 -2.9897751 0 655700 -2.9897751 -2.9897751 0.00014475769 0.00035929814 -7.2981507e-05 0.00014795645 -2.9897751 0 655800 -2.9897751 -2.9897751 -5.3894987e-08 1.1141987e-05 -1.810078e-05 6.7971082e-06 -2.9897751 0 655895 -2.9897751 -2.9897751 6.7297424e-07 -7.8499615e-07 1.9051484e-06 8.9877044e-07 -2.9897751 0 Loop time of 7.26551 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98974812248 -2.98977507998 -2.98977507998 Force two-norm initial, final = 0.0130552 4.64858e-09 Force max component initial, final = 0.00970828 2.61012e-09 Final line search alpha, max atom move = 0.5 1.30506e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.048 | 7.048 | 7.048 | 0.0 | 97.01 Neigh | 0.0045829 | 0.0045829 | 0.0045829 | 0.0 | 0.06 Comm | 0.053745 | 0.053745 | 0.053745 | 0.0 | 0.74 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.02 Other | | 0.1578 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655895 -2.9897284 -2.9897284 0.082263116 -5.0508828 4.7392666 0.55840557 -2.9897284 0 655900 -2.9897299 -2.9897299 -0.380986 -0.23973671 0.142018 -1.0452393 -2.9897299 0 656000 -2.98973 -2.98973 -0.0043577835 -0.0014966778 -0.0024862681 -0.0090904046 -2.98973 0 656100 -2.98973 -2.98973 -1.2530332e-05 9.4846522e-06 8.6247743e-06 -5.5700422e-05 -2.98973 0 656200 -2.98973 -2.98973 -3.9943346e-07 -2.7222004e-07 -1.1118597e-07 -8.1489437e-07 -2.98973 0 656253 -2.98973 -2.98973 -1.9884328e-10 6.3970586e-09 2.5841733e-09 -9.5777618e-09 -2.98973 0 Loop time of 2.35278 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98972835411 -2.98972997275 -2.98972997275 Force two-norm initial, final = 0.00952428 2.51498e-11 Force max component initial, final = 0.00692118 1.31242e-11 Final line search alpha, max atom move = 0.5 6.56208e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2848 | 2.2848 | 2.2848 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.72 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.02 Other | | 0.05045 | | | 2.14 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: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656253 -2.9890362 -2.9890362 2.4300259 -4.7396481 5.1693141 6.8604116 -2.9890362 0 656300 -2.9890598 -2.9890598 -0.0092313024 0.10040275 -0.041791081 -0.086305575 -2.9890598 0 656400 -2.9890606 -2.9890606 0.0031059787 -0.06739034 0.023841997 0.052866279 -2.9890606 0 656500 -2.9890606 -2.9890606 0.0055718811 0.0074186152 0.0054985985 0.0037984296 -2.9890606 0 656600 -2.9890606 -2.9890606 -0.00029975369 -0.0013054956 0.00011686848 0.00028936602 -2.9890606 0 656609 -2.9890606 -2.9890606 6.4198763e-07 -2.1453587e-06 8.7883615e-07 3.1924855e-06 -2.9890606 0 Loop time of 2.34345 on 1 procs for 356 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98903623237 -2.9890605908 -2.9890605908 Force two-norm initial, final = 0.0137161 1.17891e-07 Force max component initial, final = 0.00940081 2.52352e-08 Final line search alpha, max atom move = 0.5 1.26176e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.272 | 2.272 | 2.272 | 0.0 | 96.95 Neigh | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.08 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 0.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.02 Other | | 0.05068 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656609 -2.9879733 -2.9879733 3.8967107 -4.311673 5.1035402 10.898265 -2.9879733 0 656700 -2.9880284 -2.9880284 0.24293439 0.54534995 0.31342966 -0.12997645 -2.9880284 0 656800 -2.988029 -2.988029 0.064100795 0.027861287 0.10589988 0.058541219 -2.988029 0 656900 -2.9880291 -2.9880291 0.00098521855 -0.0043222726 0.0088782277 -0.0016002995 -2.9880291 0 657000 -2.9880291 -2.9880291 -0.005867864 -0.0036809523 -0.0078551851 -0.0060674547 -2.9880291 0 657100 -2.9880291 -2.9880291 -4.339888e-05 -0.00012632638 -4.8649479e-05 4.4779222e-05 -2.9880291 0 657200 -2.9880291 -2.9880291 -5.2308857e-08 -4.6022571e-08 -1.5657248e-07 4.5668482e-08 -2.9880291 0 657300 -2.9880291 -2.9880291 9.3512765e-10 -1.9525585e-09 1.6257202e-08 -1.1499261e-08 -2.9880291 0 657314 -2.9880291 -2.9880291 -5.5211318e-10 2.0211583e-09 -1.0447514e-09 -2.6327465e-09 -2.9880291 0 Loop time of 4.78775 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98797333196 -2.98802905868 -2.98802905868 Force two-norm initial, final = 0.0180257 5.88214e-12 Force max component initial, final = 0.014936 3.60795e-12 Final line search alpha, max atom move = 0.5 1.80397e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6437 | 4.6437 | 4.6437 | 0.0 | 96.99 Neigh | 0.0043681 | 0.0043681 | 0.0043681 | 0.0 | 0.09 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 0.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.01 Other | | 0.103 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52226 ave 52226 max 52226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52226 Ave neighs/atom = 450.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657314 -2.9868054 -2.9868054 4.4737944 -3.6994917 4.6544417 12.466433 -2.9868054 0 657400 -2.9868735 -2.9868735 0.28886916 0.54844237 0.14717311 0.17099199 -2.9868735 0 657500 -2.9868751 -2.9868751 -0.047749667 -0.072568493 -0.016923643 -0.053756864 -2.9868751 0 657600 -2.9868751 -2.9868751 0.019865625 0.029422413 0.0058455847 0.024328876 -2.9868751 0 657700 -2.9868751 -2.9868751 -0.0096737451 -0.015434816 -0.012924101 -0.0006623187 -2.9868751 0 657800 -2.9868751 -2.9868751 0.00061979007 0.00038821452 0.00023335309 0.0012378026 -2.9868751 0 657900 -2.9868751 -2.9868751 -3.3442103e-05 0.00033921561 -0.00049127792 5.1736003e-05 -2.9868751 0 658000 -2.9868751 -2.9868751 -7.3358818e-06 1.4374507e-05 -1.376215e-05 -2.2620002e-05 -2.9868751 0 658021 -2.9868751 -2.9868751 1.9132156e-07 1.7216536e-07 1.619075e-07 2.3989183e-07 -2.9868751 0 Loop time of 4.7473 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98680541807 -2.98687514906 -2.98687514906 Force two-norm initial, final = 0.0195279 7.79723e-09 Force max component initial, final = 0.0170891 1.57802e-09 Final line search alpha, max atom move = 0.5 7.89012e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.602 | 4.602 | 4.602 | 0.0 | 96.94 Neigh | 0.0057192 | 0.0057192 | 0.0057192 | 0.0 | 0.12 Comm | 0.036667 | 0.036667 | 0.036667 | 0.0 | 0.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.02 Other | | 0.1021 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658021 -2.9857037 -2.9857037 4.2918432 -3.0710807 3.9942989 11.952311 -2.9857037 0 658100 -2.9857668 -2.9857668 0.065661956 0.16364058 0.41926491 -0.38591962 -2.9857668 0 658200 -2.9857678 -2.9857678 -0.030370882 -0.040756594 -0.090964703 0.040608651 -2.9857678 0 658300 -2.9857679 -2.9857679 0.0033774098 0.0078441551 0.026564079 -0.024276005 -2.9857679 0 658400 -2.9857679 -2.9857679 0.00043498349 0.0017827973 0.0015122485 -0.0019900954 -2.9857679 0 658500 -2.9857679 -2.9857679 -0.00011724034 7.2559821e-05 -2.7379483e-06 -0.00042154288 -2.9857679 0 658600 -2.9857679 -2.9857679 -2.4717625e-05 -9.7808433e-06 3.7278154e-06 -6.8099846e-05 -2.9857679 0 658700 -2.9857679 -2.9857679 -1.1029101e-06 -6.1981635e-07 -1.0172179e-06 -1.6716961e-06 -2.9857679 0 658726 -2.9857679 -2.9857679 7.1567905e-08 1.0729093e-06 -7.9678593e-07 -6.1419692e-08 -2.9857679 0 Loop time of 4.65645 on 1 procs for 705 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 = -2.98570374635 -2.98576787605 -2.98576787605 Force two-norm initial, final = 0.018367 1.86041e-09 Force max component initial, final = 0.0163886 1.47169e-09 Final line search alpha, max atom move = 1 1.47169e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5132 | 4.5132 | 4.5132 | 0.0 | 96.92 Neigh | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 0.09 Comm | 0.036838 | 0.036838 | 0.036838 | 0.0 | 0.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.1013 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658726 -2.9847661 -2.9847661 3.7810113 -2.2804099 3.2381556 10.385288 -2.9847661 0 658800 -2.9848133 -2.9848133 -0.044748893 -0.079807981 -0.17238603 0.11794733 -2.9848133 0 658900 -2.984814 -2.984814 -0.034016388 -0.0048862632 -0.012047956 -0.085114945 -2.984814 0 659000 -2.9848141 -2.9848141 -0.01020541 -0.026560232 -0.024803436 0.020747437 -2.9848141 0 659100 -2.9848141 -2.9848141 0.0025121441 0.0068830305 -0.0024427893 0.0030961912 -2.9848141 0 659200 -2.9848141 -2.9848141 0.00035896965 0.00055092658 0.0005361472 -1.0164815e-05 -2.9848141 0 659300 -2.9848141 -2.9848141 0.0010720207 0.0002608283 0.0026191179 0.00033611585 -2.9848141 0 659400 -2.9848141 -2.9848141 2.7173889e-05 7.7885443e-06 2.238992e-06 7.1494131e-05 -2.9848141 0 659432 -2.9848141 -2.9848141 -2.9488209e-08 -2.3962568e-06 -5.0680975e-06 7.3758897e-06 -2.9848141 0 Loop time of 4.67849 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98476612953 -2.98481406538 -2.98481406538 Force two-norm initial, final = 0.015746 5.17971e-08 Force max component initial, final = 0.0142437 1.01159e-08 Final line search alpha, max atom move = 0.5 5.05795e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5361 | 4.5361 | 4.5361 | 0.0 | 96.96 Neigh | 0.003536 | 0.003536 | 0.003536 | 0.0 | 0.08 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.1025 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659432 -2.9840429 -2.9840429 2.8808957 -1.7465956 2.3436273 8.0456554 -2.9840429 0 659500 -2.9840711 -2.9840711 -0.063270144 -0.21942221 0.026390734 0.0032210497 -2.9840711 0 659600 -2.9840719 -2.9840719 -0.060051527 -0.1176842 0.01295742 -0.075427795 -2.9840719 0 659700 -2.9840719 -2.9840719 -0.035891175 -0.024095966 -0.028062392 -0.055515165 -2.9840719 0 659800 -2.984072 -2.984072 -0.00018346251 -0.0041257963 -0.0071375815 0.01071299 -2.984072 0 659900 -2.984072 -2.984072 -0.0076364382 -0.0072737773 -0.0065202916 -0.0091152457 -2.984072 0 660000 -2.984072 -2.984072 -0.0013387204 -0.00053205389 0.00082299327 -0.0043071007 -2.984072 0 660100 -2.984072 -2.984072 0.00018019858 0.00075905899 0.00053978772 -0.00075825096 -2.984072 0 660139 -2.984072 -2.984072 -1.0004087e-06 -2.071108e-06 3.2066779e-07 -1.250786e-06 -2.984072 0 Loop time of 4.65749 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98404294408 -2.98407195127 -2.98407195127 Force two-norm initial, final = 0.0121318 9.19942e-08 Force max component initial, final = 0.0110374 2.34637e-08 Final line search alpha, max atom move = 0.5 1.17318e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.514 | 4.514 | 4.514 | 0.0 | 96.92 Neigh | 0.003896 | 0.003896 | 0.003896 | 0.0 | 0.08 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 0.76 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.1034 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660139 -2.9835577 -2.9835577 1.9537291 -1.0978348 1.5289392 5.4300828 -2.9835577 0 660200 -2.9835705 -2.9835705 0.31683471 0.22251963 0.058668886 0.66931561 -2.9835705 0 660300 -2.983571 -2.983571 -0.032719971 -0.027680487 0.0063625142 -0.07684194 -2.983571 0 660400 -2.983571 -2.983571 0.005723574 0.0052140839 -0.0030431806 0.014999819 -2.983571 0 660500 -2.983571 -2.983571 -0.0019018796 -0.0047803565 -0.00079405667 -0.00013122551 -2.983571 0 660600 -2.983571 -2.983571 -1.4336693e-05 -2.989398e-05 -3.3720414e-05 2.0604315e-05 -2.983571 0 660700 -2.983571 -2.983571 -1.6655562e-06 -2.7834064e-06 -3.9132891e-06 1.7000267e-06 -2.983571 0 660800 -2.983571 -2.983571 -2.5596935e-08 -1.3627855e-09 -1.2068728e-07 4.5259256e-08 -2.983571 0 660850 -2.983571 -2.983571 -2.1122906e-10 -2.9779203e-09 -1.1301046e-09 3.4743377e-09 -2.983571 0 Loop time of 4.87903 on 1 procs for 711 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98355773098 -2.98357101168 -2.98357101168 Force two-norm initial, final = 0.00814517 9.7736e-12 Force max component initial, final = 0.00745058 4.76705e-12 Final line search alpha, max atom move = 0.5 2.38353e-12 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7345 | 4.7345 | 4.7345 | 0.0 | 97.04 Neigh | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.05 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 0.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.1049 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660850 -2.9833241 -2.9833241 0.97690601 -0.62476572 0.84984276 2.705641 -2.9833241 0 660900 -2.9833271 -2.9833271 0.2052868 0.24291764 0.36667907 0.0062636837 -2.9833271 0 661000 -2.9833273 -2.9833273 -0.037793462 -0.086406505 0.02713461 -0.054108491 -2.9833273 0 661100 -2.9833274 -2.9833274 -0.0022716597 -0.0016347128 0.0070008644 -0.012181131 -2.9833274 0 661200 -2.9833274 -2.9833274 0.0070969817 0.0044079925 0.012289168 0.0045937843 -2.9833274 0 661300 -2.9833274 -2.9833274 0.001312314 0.00074904617 0.0018985424 0.0012893533 -2.9833274 0 661400 -2.9833274 -2.9833274 0.00016214599 1.1844232e-05 -0.00026976796 0.00074436169 -2.9833274 0 661500 -2.9833274 -2.9833274 -7.6409434e-06 2.7818857e-06 2.2079202e-05 -4.7783918e-05 -2.9833274 0 661557 -2.9833274 -2.9833274 -3.1995826e-08 -1.4346723e-07 1.3326784e-07 -8.578809e-08 -2.9833274 0 Loop time of 4.70608 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98332412007 -2.9833273657 -2.9833273657 Force two-norm initial, final = 0.00410705 1.56933e-08 Force max component initial, final = 0.00371286 4.02841e-09 Final line search alpha, max atom move = 0.5 2.01421e-09 Iterations, force evaluations = 707 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.57 | 4.57 | 4.57 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034344 | 0.034344 | 0.034344 | 0.0 | 0.73 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1008 | | | 2.14 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: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661557 -2.9833453 -2.9833453 -0.056523528 0.032062471 -0.041978813 -0.15965424 -2.9833453 0 661600 -2.9833453 -2.9833453 -0.0011390393 -0.0033027626 0.011178953 -0.011293308 -2.9833453 0 661700 -2.9833453 -2.9833453 -0.00011223529 -0.0010646925 0.0011739549 -0.00044596829 -2.9833453 0 661800 -2.9833453 -2.9833453 -8.8343147e-06 -5.583007e-05 2.8727265e-05 5.9986092e-07 -2.9833453 0 661900 -2.9833453 -2.9833453 -4.6715852e-06 -9.9186888e-06 1.4993129e-06 -5.5953797e-06 -2.9833453 0 661913 -2.9833453 -2.9833453 1.0180673e-08 9.0717081e-08 -7.6560387e-08 1.6385323e-08 -2.9833453 0 Loop time of 2.34734 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98334531204 -2.98334532252 -2.98334532252 Force two-norm initial, final = 0.000237104 8.81961e-09 Force max component initial, final = 0.000219102 2.02217e-09 Final line search alpha, max atom move = 0.5 1.01108e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2787 | 2.2787 | 2.2787 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.74 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.05075 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661913 -2.9836199 -2.9836199 -1.063022 0.63255022 -0.86928113 -2.9523352 -2.9836199 0 662000 -2.9836238 -2.9836238 -0.0056716859 -0.004413887 -0.0040318142 -0.0085693565 -2.9836238 0 662100 -2.9836238 -2.9836238 -0.0014525375 -0.0022501067 -0.0025120647 0.00040455888 -2.9836238 0 662200 -2.9836238 -2.9836238 4.7522961e-05 2.1158777e-05 3.838894e-05 8.3021165e-05 -2.9836238 0 662268 -2.9836238 -2.9836238 -9.032424e-09 1.2420686e-07 -1.3300169e-07 -1.8302441e-08 -2.9836238 0 Loop time of 2.34406 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98361986321 -2.98362381159 -2.98362381159 Force two-norm initial, final = 0.00444365 1.78566e-09 Force max component initial, final = 0.00405163 3.98838e-10 Final line search alpha, max atom move = 0.5 1.99419e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2742 | 2.2742 | 2.2742 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.80 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Other | | 0.05074 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662268 -2.9841456 -2.9841456 -1.9858374 1.134584 -1.5656082 -5.5264881 -2.9841456 0 662300 -2.9841593 -2.9841593 -0.034783934 0.065819792 -0.23611001 0.065938413 -2.9841593 0 662400 -2.98416 -2.98416 -0.015816632 -0.012514389 -0.01053467 -0.024400836 -2.98416 0 662500 -2.98416 -2.98416 -7.5690862e-06 8.1257136e-05 5.150804e-05 -0.00015547243 -2.98416 0 662571 -2.98416 -2.98416 7.8725854e-06 2.6660693e-05 1.8018479e-05 -2.1061416e-05 -2.98416 0 Loop time of 1.93985 on 1 procs for 303 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 = -2.98414561617 -2.98415996094 -2.98415996094 Force two-norm initial, final = 0.00828942 5.54287e-08 Force max component initial, final = 0.00758373 3.65791e-08 Final line search alpha, max atom move = 1 3.65791e-08 Iterations, force evaluations = 303 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 96.94 Neigh | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.09 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 0.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Other | | 0.04242 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 662571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662571 -2.9849059 -2.9849059 -2.7807401 1.6724454 -2.2433788 -7.7712871 -2.9849059 0 662600 -2.9849319 -2.9849319 0.89733883 1.2272797 0.79066459 0.67407218 -2.9849319 0 662700 -2.9849348 -2.9849348 0.05509959 -0.081991344 -0.094592611 0.34188273 -2.9849348 0 662800 -2.9849354 -2.9849354 -0.042727724 -0.028434639 -0.11393978 0.014191251 -2.9849354 0 662900 -2.9849354 -2.9849354 -0.0148775 0.0038565205 -0.016343563 -0.032145457 -2.9849354 0 663000 -2.9849354 -2.9849354 -0.028790092 -0.034558753 -0.0025578411 -0.049253681 -2.9849354 0 663100 -2.9849354 -2.9849354 0.0020373489 0.0030562921 0.0042338691 -0.0011781146 -2.9849354 0 663200 -2.9849354 -2.9849354 5.2299251e-05 5.9976527e-05 -1.1567766e-05 0.00010848899 -2.9849354 0 663278 -2.9849354 -2.9849354 2.1478574e-07 5.9307557e-07 -6.0959883e-07 6.6088047e-07 -2.9849354 0 Loop time of 4.68992 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98490590072 -2.98493540301 -2.98493540301 Force two-norm initial, final = 0.0117026 4.18412e-08 Force max component initial, final = 0.0106627 1.08699e-08 Final line search alpha, max atom move = 0.5 5.43497e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5503 | 4.5503 | 4.5503 | 0.0 | 97.02 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.04 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 0.76 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.1013 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 663278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663278 -2.9858699 -2.9858699 -3.4660058 2.2308962 -2.9510636 -9.6778501 -2.9858699 0 663300 -2.9859096 -2.9859096 0.56792129 1.4518727 0.68843333 -0.43654211 -2.9859096 0 663400 -2.9859155 -2.9859155 -0.038218934 -0.50995866 0.050122345 0.34517951 -2.9859155 0 663500 -2.9859166 -2.9859166 -0.085716101 -0.0011262077 -0.090576834 -0.16544526 -2.9859166 0 663600 -2.9859167 -2.9859167 0.02782466 0.023604442 0.054419565 0.0054499751 -2.9859167 0 663700 -2.9859167 -2.9859167 -0.021759748 -0.041688759 -0.0093909536 -0.014199533 -2.9859167 0 663800 -2.9859167 -2.9859167 -0.00097812133 -0.0013489689 -0.00095214413 -0.00063325094 -2.9859167 0 663900 -2.9859167 -2.9859167 -0.0014405802 -0.00011098563 -0.002471571 -0.001739184 -2.9859167 0 663984 -2.9859167 -2.9859167 -1.7311403e-06 -1.2790224e-06 -3.4895555e-06 -4.2484295e-07 -2.9859167 0 Loop time of 4.59323 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98586994447 -2.98591670809 -2.98591670809 Force two-norm initial, final = 0.0146757 2.30465e-07 Force max component initial, final = 0.0132762 4.41803e-08 Final line search alpha, max atom move = 0.5 2.20902e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4547 | 4.4547 | 4.4547 | 0.0 | 96.98 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.04 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 0.75 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.01 Other | | 0.1012 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 663984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663984 -2.9869811 -2.9869811 -3.9697001 2.7506334 -3.6595203 -11.000213 -2.9869811 0 664000 -2.9870315 -2.9870315 -1.6440514 -1.3953925 -1.4981525 -2.0386093 -2.9870315 0 664100 -2.9870404 -2.9870404 0.2057083 0.21411913 0.67148474 -0.26847897 -2.9870404 0 664200 -2.9870421 -2.9870421 -0.095745525 -0.19005628 0.029654317 -0.12683461 -2.9870421 0 664300 -2.9870422 -2.9870422 0.04774365 0.011702388 0.083638394 0.047890167 -2.9870422 0 664400 -2.9870423 -2.9870423 -0.0140217 0.0008861633 -0.035262732 -0.0076885301 -2.9870423 0 664500 -2.9870423 -2.9870423 -0.00025147402 -0.00093571116 -0.001029367 0.0012106561 -2.9870423 0 664600 -2.9870423 -2.9870423 5.8848393e-05 -0.00011791545 -3.6855012e-05 0.00033131564 -2.9870423 0 664691 -2.9870423 -2.9870423 1.6786495e-07 9.8560319e-07 -9.3288645e-07 4.5087811e-07 -2.9870423 0 Loop time of 4.71278 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98698113097 -2.98704227409 -2.98704227409 Force two-norm initial, final = 0.0168619 1.72223e-08 Force max component initial, final = 0.0150867 4.35002e-09 Final line search alpha, max atom move = 0.5 2.17501e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5722 | 4.5722 | 4.5722 | 0.0 | 97.02 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.04 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 0.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.1024 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 664691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664691 -2.9881357 -2.9881357 -4.0719377 3.3231889 -4.2428519 -11.29615 -2.9881357 0 664700 -2.9881801 -2.9881801 -1.9802006 -1.0960891 -1.028197 -3.8163157 -2.9881801 0 664800 -2.988199 -2.988199 -0.22130162 -0.45976897 0.025812461 -0.22994836 -2.988199 0 664900 -2.9882004 -2.9882004 0.10974216 0.19022341 0.13828812 0.00071493725 -2.9882004 0 665000 -2.9882005 -2.9882005 -0.038490613 -0.0036726835 -0.076979813 -0.034819341 -2.9882005 0 665100 -2.9882005 -2.9882005 0.0075464628 0.003212536 0.010175416 0.0092514362 -2.9882005 0 665200 -2.9882005 -2.9882005 0.0014727884 0.00047323736 0.00084135439 0.0031037736 -2.9882005 0 665300 -2.9882005 -2.9882005 2.8679387e-05 3.0207367e-05 -2.6091678e-05 8.1922472e-05 -2.9882005 0 665400 -2.9882005 -2.9882005 5.8287796e-07 6.1399058e-07 3.1040842e-07 8.2423487e-07 -2.9882005 0 665500 -2.9882005 -2.9882005 -1.2313015e-07 -1.5172206e-07 -2.1376016e-08 -1.9629238e-07 -2.9882005 0 665600 -2.9882005 -2.9882005 1.3590814e-09 -2.8071039e-10 1.9977718e-09 2.3601827e-09 -2.9882005 0 665700 -2.9882005 -2.9882005 -2.4745293e-09 -5.8898285e-10 1.1344322e-09 -7.9690371e-09 -2.9882005 0 665728 -2.9882005 -2.9882005 -2.7391609e-10 -4.7721823e-10 -3.1687417e-10 -2.7655869e-11 -2.9882005 0 Loop time of 7.01369 on 1 procs for 1037 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 = -2.98813571773 -2.98820051004 -2.98820051004 Force two-norm initial, final = 0.0176836 8.98603e-13 Force max component initial, final = 0.0154885 6.54047e-13 Final line search alpha, max atom move = 1 6.54047e-13 Iterations, force evaluations = 1037 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8012 | 6.8012 | 6.8012 | 0.0 | 96.97 Neigh | 0.0064437 | 0.0064437 | 0.0064437 | 0.0 | 0.09 Comm | 0.052762 | 0.052762 | 0.052762 | 0.0 | 0.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.1519 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665728 -2.9891621 -2.9891621 -3.3658632 4.0634367 -4.6443756 -9.5166506 -2.9891621 0 665800 -2.9892109 -2.9892109 0.083120594 -0.040577925 0.33024184 -0.040302135 -2.9892109 0 665900 -2.9892119 -2.9892119 -0.0010126993 -0.040139064 0.037598456 -0.00049749034 -2.9892119 0 666000 -2.9892119 -2.9892119 -0.035838187 -0.064874763 -0.017069356 -0.025570441 -2.9892119 0 666100 -2.9892119 -2.9892119 0.0041990488 0.0089948248 -0.0017829679 0.0053852897 -2.9892119 0 666200 -2.9892119 -2.9892119 0.00035143035 0.00023261719 0.00048375587 0.00033791798 -2.9892119 0 666300 -2.9892119 -2.9892119 2.327637e-05 -5.1440957e-06 5.0895269e-05 2.4077937e-05 -2.9892119 0 666400 -2.9892119 -2.9892119 4.3518056e-06 1.0599321e-05 -3.4885827e-06 5.9446784e-06 -2.9892119 0 666440 -2.9892119 -2.9892119 7.6951632e-08 3.6977473e-07 4.2720849e-07 -5.6612832e-07 -2.9892119 0 Loop time of 4.67436 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98916213393 -2.98921193264 -2.98921193264 Force two-norm initial, final = 0.0159918 1.34116e-09 Force max component initial, final = 0.0130451 7.7608e-10 Final line search alpha, max atom move = 0.5 3.8804e-10 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5356 | 4.5356 | 4.5356 | 0.0 | 97.03 Neigh | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 0.08 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 0.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.09971 | | | 2.13 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: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666440 -2.9898109 -2.9898109 -2.0400653 4.5735424 -4.830712 -5.8630262 -2.9898109 0 666500 -2.9898304 -2.9898304 0.12698166 0.10080168 0.13030759 0.14983571 -2.9898304 0 666600 -2.9898308 -2.9898308 0.013115299 0.0044972551 0.011429344 0.023419297 -2.9898308 0 666700 -2.9898308 -2.9898308 0.012492781 -0.00040174876 0.0034650331 0.034415058 -2.9898308 0 666800 -2.9898308 -2.9898308 -0.00014602763 -0.0021653606 -0.0025250907 0.0042523684 -2.9898308 0 666900 -2.9898308 -2.9898308 -7.0584129e-05 2.0176384e-05 3.7027619e-05 -0.00026895639 -2.9898308 0 667000 -2.9898308 -2.9898308 5.1410333e-06 2.0806182e-06 1.6091643e-06 1.1733318e-05 -2.9898308 0 667100 -2.9898308 -2.9898308 -1.0899724e-07 -1.0506909e-07 -1.0057191e-07 -1.2135072e-07 -2.9898308 0 667200 -2.9898308 -2.9898308 -8.5420958e-08 1.0270954e-08 -2.0167427e-07 -6.4859554e-08 -2.9898308 0 667300 -2.9898308 -2.9898308 2.3746051e-08 6.2637124e-10 5.2593477e-08 1.8018306e-08 -2.9898308 0 667377 -2.9898308 -2.9898308 -8.6684081e-09 -1.4755858e-08 -3.3846372e-09 -7.8647294e-09 -2.9898308 0 Loop time of 6.18851 on 1 procs for 937 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 = -2.98981093769 -2.98983080783 -2.98983080783 Force two-norm initial, final = 0.0123766 2.4116e-11 Force max component initial, final = 0.00803505 2.0215e-11 Final line search alpha, max atom move = 1 2.0215e-11 Iterations, force evaluations = 937 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9998 | 5.9998 | 5.9998 | 0.0 | 96.95 Neigh | 0.0051031 | 0.0051031 | 0.0051031 | 0.0 | 0.08 Comm | 0.04703 | 0.04703 | 0.04703 | 0.0 | 0.76 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.02 Other | | 0.1354 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667377 -2.9897962 -2.9897962 0.16947774 4.9169311 -4.6235577 0.21505989 -2.9897962 0 667400 -2.9897976 -2.9897976 -0.014641015 -0.016793956 -0.017112232 -0.010016859 -2.9897976 0 667500 -2.9897976 -2.9897976 7.9514272e-05 -5.1901363e-05 0.00018542275 0.00010502143 -2.9897976 0 667600 -2.9897976 -2.9897976 2.8255346e-06 0.00013842286 -0.00015826515 2.8318897e-05 -2.9897976 0 667700 -2.9897976 -2.9897976 -4.9471616e-06 -9.7697307e-06 -1.8376944e-06 -3.2340597e-06 -2.9897976 0 667710 -2.9897976 -2.9897976 -6.5187412e-07 -1.7528014e-06 6.0709361e-07 -8.0991457e-07 -2.9897976 0 Loop time of 2.18419 on 1 procs for 333 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98979622767 -2.98979762418 -2.98979762418 Force two-norm initial, final = 0.00925362 4.0311e-09 Force max component initial, final = 0.00673762 2.40136e-09 Final line search alpha, max atom move = 0.5 1.20068e-09 Iterations, force evaluations = 333 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1204 | 2.1204 | 2.1204 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 0.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Other | | 0.04703 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667710 -2.9889255 -2.9889255 3.1507269 4.8846513 -3.9427448 8.5102742 -2.9889255 0 667800 -2.9889594 -2.9889594 -0.12795734 0.097641533 -0.51733034 0.035816778 -2.9889594 0 667900 -2.9889604 -2.9889604 -0.026873997 -0.012303474 0.02643275 -0.094751265 -2.9889604 0 668000 -2.9889605 -2.9889605 0.028587862 0.015985962 0.040886693 0.02889093 -2.9889605 0 668100 -2.9889605 -2.9889605 0.0063856582 -0.0012699527 0.0041414132 0.016285514 -2.9889605 0 668200 -2.9889605 -2.9889605 0.0010976189 -0.0070773624 0.0035564417 0.0068137775 -2.9889605 0 668300 -2.9889605 -2.9889605 -0.0031958938 -0.0010605525 -0.0089234957 0.00039636695 -2.9889605 0 668400 -2.9889605 -2.9889605 -0.0019337133 -0.0015849769 -0.0030204139 -0.0011957491 -2.9889605 0 668500 -2.9889605 -2.9889605 -9.3232269e-05 -1.478363e-05 0.00014672907 -0.00041164225 -2.9889605 0 668600 -2.9889605 -2.9889605 4.1967689e-05 9.3288215e-05 1.0252733e-05 2.236212e-05 -2.9889605 0 668700 -2.9889605 -2.9889605 3.2223e-07 2.3550608e-07 2.7595302e-07 4.5523091e-07 -2.9889605 0 668774 -2.9889605 -2.9889605 -4.9153119e-08 -1.3086711e-07 -2.701857e-08 1.0426324e-08 -2.9889605 0 Loop time of 6.99261 on 1 procs for 1064 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98892548103 -2.98896052757 -2.98896052757 Force two-norm initial, final = 0.0148675 1.95115e-10 Force max component initial, final = 0.0116617 1.79336e-10 Final line search alpha, max atom move = 0.5 8.96681e-11 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7848 | 6.7848 | 6.7848 | 0.0 | 97.03 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.03 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 0.75 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.152 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 668774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668774 -2.9872452 -2.9872452 6.1722988 4.3439984 -2.9385603 17.111458 -2.9872452 0 668800 -2.9873629 -2.9873629 0.0055222768 -0.454834 0.59997889 -0.12857806 -2.9873629 0 668900 -2.9873749 -2.9873749 0.20190656 -0.0708158 0.06777863 0.60875685 -2.9873749 0 669000 -2.9873756 -2.9873756 -0.10550606 0.053609781 -0.2771023 -0.093025649 -2.9873756 0 669100 -2.9873758 -2.9873758 -0.0083062082 -0.022526701 0.0079260584 -0.010317982 -2.9873758 0 669200 -2.9873758 -2.9873758 0.009854545 0.0057568858 0.01375101 0.01005574 -2.9873758 0 669300 -2.9873758 -2.9873758 0.014674093 0.015901397 0.026766029 0.0013548518 -2.9873758 0 669400 -2.9873758 -2.9873758 7.8304497e-05 -0.00014827654 0.00086787292 -0.00048468289 -2.9873758 0 669480 -2.9873758 -2.9873758 -7.3358508e-07 -2.9054155e-07 -5.3944932e-07 -1.3707644e-06 -2.9873758 0 Loop time of 4.74918 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98724520963 -2.98737577573 -2.98737577573 Force two-norm initial, final = 0.0254138 5.99119e-08 Force max component initial, final = 0.0234521 1.4387e-08 Final line search alpha, max atom move = 0.5 7.19349e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6033 | 4.6033 | 4.6033 | 0.0 | 96.93 Neigh | 0.0063901 | 0.0063901 | 0.0063901 | 0.0 | 0.13 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Other | | 0.1028 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669480 -2.9850397 -2.9850397 8.4615756 3.328299 -1.9123462 23.968774 -2.9850397 0 669500 -2.9852578 -2.9852578 1.1384004 -0.066665856 2.7632454 0.71862161 -2.9852578 0 669600 -2.9852754 -2.9852754 0.068339955 0.10044641 0.42370635 -0.3191329 -2.9852754 0 669700 -2.9852777 -2.9852777 -0.28147413 -0.53772232 -0.37304327 0.066343197 -2.9852777 0 669800 -2.9852789 -2.9852789 -0.021649173 0.030438346 0.080084362 -0.17547023 -2.9852789 0 669900 -2.9852796 -2.9852796 -0.0010913375 0.00094343 -0.0003893552 -0.0038280874 -2.9852796 0 670000 -2.9852796 -2.9852796 -0.00035025962 -9.2236239e-05 -0.0011678868 0.0002093442 -2.9852796 0 670100 -2.9852796 -2.9852796 2.6024826e-06 3.5239442e-06 2.3329889e-07 4.0502046e-06 -2.9852796 0 670186 -2.9852796 -2.9852796 1.3980155e-10 1.985769e-10 1.7777912e-10 4.3048627e-11 -2.9852796 0 Loop time of 4.68776 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98503970962 -2.98527963236 -2.98527963236 Force two-norm initial, final = 0.0345255 7.25425e-12 Force max component initial, final = 0.032862 1.80442e-12 Final line search alpha, max atom move = 0.5 9.02212e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.542 | 4.542 | 4.542 | 0.0 | 96.89 Neigh | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 0.13 Comm | 0.035782 | 0.035782 | 0.035782 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.02 Other | | 0.1027 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670186 -2.982643 -2.982643 9.5588946 2.0134623 -1.0847198 27.747941 -2.982643 0 670200 -2.9829155 -2.9829155 -0.59856284 -0.48771497 2.6750267 -3.9830002 -2.9829155 0 670300 -2.9829511 -2.9829511 -0.54550465 -0.67553967 -0.75274165 -0.20823263 -2.9829511 0 670400 -2.9829517 -2.9829517 -0.01925799 0.092607149 -0.005128058 -0.14525306 -2.9829517 0 670500 -2.9829518 -2.9829518 0.007538203 -0.017338407 0.021366973 0.018586044 -2.9829518 0 670600 -2.9829519 -2.9829519 -0.018765285 -0.0083332812 -0.004935098 -0.043027475 -2.9829519 0 670700 -2.9829519 -2.9829519 -0.0046990202 -0.0034491838 -0.00087458016 -0.0097732967 -2.9829519 0 670800 -2.9829519 -2.9829519 -0.00012850198 -8.6429078e-05 -7.5829469e-05 -0.0002232474 -2.9829519 0 670807 -2.9829519 -2.9829519 0.00059013109 0.00022834526 3.8214241e-05 0.0015038338 -2.9829519 0 Loop time of 4.09311 on 1 procs for 621 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 = -2.9826429932 -2.98295187235 -2.98295187235 Force two-norm initial, final = 0.0396108 2.10013e-06 Force max component initial, final = 0.0380618 2.06261e-06 Final line search alpha, max atom move = 1 2.06261e-06 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9653 | 3.9653 | 3.9653 | 0.0 | 96.88 Neigh | 0.00669 | 0.00669 | 0.00669 | 0.0 | 0.16 Comm | 0.031202 | 0.031202 | 0.031202 | 0.0 | 0.76 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.08908 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670807 -2.9803002 -2.9803002 9.7913839 0.93510747 -0.46332546 28.90237 -2.9803002 0 670900 -2.9806147 -2.9806147 -0.45513045 -0.81821993 -0.67063767 0.12346625 -2.9806147 0 671000 -2.9806188 -2.9806188 -0.056725903 0.21643722 -0.32243674 -0.064178189 -2.9806188 0 671100 -2.9806213 -2.9806213 0.260578 0.097818008 0.42447128 0.25944471 -2.9806213 0 671200 -2.9806228 -2.9806228 0.21428138 0.080389788 0.30774114 0.25471319 -2.9806228 0 671300 -2.9806235 -2.9806235 0.085189464 0.14569012 -0.0081594455 0.11803772 -2.9806235 0 671400 -2.9806235 -2.9806235 -0.0018619773 0.019986156 -0.027669192 0.0020971049 -2.9806235 0 671500 -2.9806235 -2.9806235 -0.01643318 -0.0085619809 -0.028131136 -0.012606422 -2.9806235 0 671600 -2.9806235 -2.9806235 0.00077008835 -0.00027110562 0.0012972113 0.0012841593 -2.9806235 0 671700 -2.9806235 -2.9806235 -0.0025100531 -0.0025462681 -0.002431476 -0.0025524153 -2.9806235 0 671800 -2.9806235 -2.9806235 0.00012547839 0.0002057255 0.00011275599 5.7953689e-05 -2.9806235 0 671864 -2.9806235 -2.9806235 -8.4757355e-09 1.2190767e-06 -1.4128763e-06 1.6837239e-07 -2.9806235 0 Loop time of 7.01666 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98030022317 -2.98062351577 -2.98062351577 Force two-norm initial, final = 0.0411188 1.30878e-08 Force max component initial, final = 0.0396678 2.66029e-09 Final line search alpha, max atom move = 0.5 1.33014e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8038 | 6.8038 | 6.8038 | 0.0 | 96.97 Neigh | 0.0050626 | 0.0050626 | 0.0050626 | 0.0 | 0.07 Comm | 0.053606 | 0.053606 | 0.053606 | 0.0 | 0.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.1528 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671864 -2.9781439 -2.9781439 9.1115705 -0.19353826 -0.14122304 27.669473 -2.9781439 0 671900 -2.9784224 -2.9784224 0.50650567 0.50420245 0.8565714 0.15874315 -2.9784224 0 672000 -2.9784361 -2.9784361 0.012148527 -0.14483619 -0.11448914 0.29577091 -2.9784361 0 672100 -2.9784373 -2.9784373 -0.10874987 -0.29613287 -0.047101775 0.01698504 -2.9784373 0 672200 -2.9784379 -2.9784379 -0.12848526 -0.24902695 -0.086571435 -0.049857397 -2.9784379 0 672300 -2.9784382 -2.9784382 -0.0042929669 0.004822075 -0.013471771 -0.0042292047 -2.9784382 0 672400 -2.9784382 -2.9784382 0.0006902611 -0.00043532597 0.0022925168 0.00021359246 -2.9784382 0 672500 -2.9784382 -2.9784382 0.00065084578 0.0018452543 -6.7459399e-05 0.00017474242 -2.9784382 0 672600 -2.9784382 -2.9784382 -0.00023549147 -0.00021157817 -0.00024468327 -0.00025021298 -2.9784382 0 672700 -2.9784382 -2.9784382 0.00024711431 0.00029016202 0.00021448548 0.00023669542 -2.9784382 0 672800 -2.9784382 -2.9784382 1.9895878e-05 -1.3375637e-05 2.5943355e-06 7.0468934e-05 -2.9784382 0 672900 -2.9784382 -2.9784382 -1.7384873e-05 -1.8815567e-05 -3.4283725e-05 9.4467398e-07 -2.9784382 0 672921 -2.9784382 -2.9784382 -7.3022638e-10 -1.1940834e-07 5.5392234e-08 6.1825422e-08 -2.9784382 0 Loop time of 6.99602 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97814391548 -2.97843819388 -2.97843819388 Force two-norm initial, final = 0.0393395 5.5092e-09 Force max component initial, final = 0.0379986 1.00612e-09 Final line search alpha, max atom move = 0.5 5.03062e-10 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7793 | 6.7793 | 6.7793 | 0.0 | 96.90 Neigh | 0.0097668 | 0.0097668 | 0.0097668 | 0.0 | 0.14 Comm | 0.053196 | 0.053196 | 0.053196 | 0.0 | 0.76 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.1524 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672921 -2.9762266 -2.9762266 8.374851 -0.60695227 0.075163093 25.656342 -2.9762266 0 673000 -2.9764722 -2.9764722 -0.67028286 -0.35915508 -0.97630179 -0.67539173 -2.9764722 0 673100 -2.9764748 -2.9764748 -0.030842356 -0.084153519 -0.045767425 0.037393875 -2.9764748 0 673200 -2.9764748 -2.9764748 0.024511508 -0.099145223 0.093576165 0.079103582 -2.9764748 0 673300 -2.9764748 -2.9764748 -0.0023856389 0.0033236239 -0.0087819164 -0.0016986243 -2.9764748 0 673400 -2.9764748 -2.9764748 0.0014945527 0.0044741892 5.5147097e-05 -4.5678327e-05 -2.9764748 0 673500 -2.9764748 -2.9764748 -0.00010611952 -0.00094056871 0.0001602255 0.00046198464 -2.9764748 0 673600 -2.9764748 -2.9764748 0.00015442309 -0.00066945809 0.0010748352 5.7892151e-05 -2.9764748 0 673700 -2.9764748 -2.9764748 3.4941034e-06 1.2739475e-05 1.6817819e-05 -1.9074983e-05 -2.9764748 0 673800 -2.9764748 -2.9764748 2.7256563e-06 4.0063926e-06 4.8025738e-06 -6.3199761e-07 -2.9764748 0 673900 -2.9764748 -2.9764748 3.5761999e-07 1.1238725e-06 -1.9685401e-07 1.4584151e-07 -2.9764748 0 673978 -2.9764748 -2.9764748 -1.3490485e-10 -2.5007672e-10 -1.9218545e-10 3.7547625e-11 -2.9764748 0 Loop time of 7.00653 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97622656857 -2.97647483797 -2.97647483797 Force two-norm initial, final = 0.0364506 7.67323e-12 Force max component initial, final = 0.0352546 1.71924e-12 Final line search alpha, max atom move = 0.5 8.59622e-13 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7913 | 6.7913 | 6.7913 | 0.0 | 96.93 Neigh | 0.0079718 | 0.0079718 | 0.0079718 | 0.0 | 0.11 Comm | 0.05401 | 0.05401 | 0.05401 | 0.0 | 0.77 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.152 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 673978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673978 -2.9761708 -2.9761708 1.1620833 0.27685923 -0.41369126 3.6230818 -2.9761708 0 674000 -2.9761758 -2.9761758 0.15422492 0.12220849 0.17941508 0.16105119 -2.9761758 0 674100 -2.9761763 -2.9761763 -0.036841188 -0.037999799 0.012874022 -0.085397786 -2.9761763 0 674200 -2.9761763 -2.9761763 0.0065001882 -0.0044834507 0.0011188454 0.02286517 -2.9761763 0 674300 -2.9761764 -2.9761764 -0.0017078875 0.0030920553 0.0018917306 -0.010107448 -2.9761764 0 674400 -2.9761764 -2.9761764 0.00055148627 0.00055657643 0.00064472927 0.00045315311 -2.9761764 0 674500 -2.9761764 -2.9761764 -4.5325796e-06 9.0573802e-05 -4.6840515e-05 -5.7331026e-05 -2.9761764 0 674600 -2.9761764 -2.9761764 -7.8755526e-06 -8.2098849e-06 -1.4076657e-05 -1.3401154e-06 -2.9761764 0 674684 -2.9761764 -2.9761764 -6.5911617e-11 9.2080433e-11 2.947301e-10 -5.8454539e-10 -2.9761764 0 Loop time of 4.66762 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97617075967 -2.97617635069 -2.97617635069 Force two-norm initial, final = 0.00519142 8.24216e-11 Force max component initial, final = 0.00498132 1.75832e-11 Final line search alpha, max atom move = 0.5 8.79158e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5292 | 4.5292 | 4.5292 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035302 | 0.035302 | 0.035302 | 0.0 | 0.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.1022 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674684 -2.9742721 -2.9742721 7.2832118 -0.93397274 0.073008212 22.7106 -2.9742721 0 674700 -2.9744428 -2.9744428 0.49289504 3.5953549 -0.29823607 -1.8184337 -2.9744428 0 674800 -2.9744674 -2.9744674 0.31577642 0.22311744 0.49707525 0.22713658 -2.9744674 0 674900 -2.9744677 -2.9744677 0.12221598 0.095560945 0.04711596 0.22397103 -2.9744677 0 675000 -2.9744678 -2.9744678 0.026562377 0.0046016289 -0.031612001 0.1066975 -2.9744678 0 675100 -2.9744678 -2.9744678 -0.0087327181 -0.015241412 -0.00358313 -0.0073736126 -2.9744678 0 675200 -2.9744678 -2.9744678 -0.0007114024 -0.00075092279 0.00031006174 -0.0016933462 -2.9744678 0 675300 -2.9744678 -2.9744678 -0.00050527907 -0.0004832228 -0.0008188889 -0.00021372551 -2.9744678 0 675400 -2.9744678 -2.9744678 -0.00014896058 -0.00016630412 -1.382996e-05 -0.00026674766 -2.9744678 0 675493 -2.9744678 -2.9744678 1.4840907e-05 0.00011121173 0.00013614741 -0.00020283641 -2.9744678 0 Loop time of 5.49073 on 1 procs for 809 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9742720858 -2.97446779709 -2.97446779709 Force two-norm initial, final = 0.0322792 3.71205e-07 Force max component initial, final = 0.0312272 2.78898e-07 Final line search alpha, max atom move = 1 2.78898e-07 Iterations, force evaluations = 809 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3202 | 5.3202 | 5.3202 | 0.0 | 96.89 Neigh | 0.0074949 | 0.0074949 | 0.0074949 | 0.0 | 0.14 Comm | 0.041547 | 0.041547 | 0.041547 | 0.0 | 0.76 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.02 Other | | 0.1204 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675493 -2.972875 -2.972875 6.1509154 -1.0992001 0.085820778 19.466125 -2.972875 0 675500 -2.9729717 -2.9729717 0.45966634 0.086372539 0.13536327 1.1572632 -2.9729717 0 675600 -2.9730195 -2.9730195 -0.079788208 -0.30386319 0.071106896 -0.0066083309 -2.9730195 0 675700 -2.9730197 -2.9730197 -0.012790288 -0.074840655 -0.0023188118 0.038788604 -2.9730197 0 675800 -2.9730197 -2.9730197 0.010000376 0.0056203661 0.0043450449 0.020035716 -2.9730197 0 675900 -2.9730197 -2.9730197 -0.00034066934 -0.00031829738 -0.00059188691 -0.00011182374 -2.9730197 0 675921 -2.9730197 -2.9730197 -6.9549389e-05 -0.00012151145 -0.0002472413 0.00016010457 -2.9730197 0 Loop time of 2.94577 on 1 procs for 428 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97287498945 -2.97301974569 -2.97301974569 Force two-norm initial, final = 0.0276791 9.48001e-07 Force max component initial, final = 0.0267797 3.40267e-07 Final line search alpha, max atom move = 0.5 1.70134e-07 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8531 | 2.8531 | 2.8531 | 0.0 | 96.85 Neigh | 0.0057964 | 0.0057964 | 0.0057964 | 0.0 | 0.20 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.02 Other | | 0.06412 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675921 -2.9717228 -2.9717228 5.0992185 -1.0605632 0.15931765 16.198901 -2.9717228 0 676000 -2.9718218 -2.9718218 -0.34038321 -0.85009896 -0.032781536 -0.13826913 -2.9718218 0 676100 -2.9718237 -2.9718237 0.086482842 0.16478011 0.048674669 0.045993752 -2.9718237 0 676200 -2.9718241 -2.9718241 0.049797836 -0.019683411 0.16192069 0.0071562303 -2.9718241 0 676300 -2.9718241 -2.9718241 -0.030149158 -0.052109122 -0.032477544 -0.0058608066 -2.9718241 0 676400 -2.9718241 -2.9718241 0.0023547721 0.0016976574 0.002655528 0.0027111309 -2.9718241 0 676461 -2.9718241 -2.9718241 -2.0055658e-05 -1.7186848e-05 -2.612183e-05 -1.6858295e-05 -2.9718241 0 Loop time of 3.59762 on 1 procs for 540 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 = -2.97172281194 -2.97182412599 -2.97182412599 Force two-norm initial, final = 0.0230408 5.98631e-08 Force max component initial, final = 0.0222949 3.59644e-08 Final line search alpha, max atom move = 1 3.59644e-08 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4846 | 3.4846 | 3.4846 | 0.0 | 96.86 Neigh | 0.006084 | 0.006084 | 0.006084 | 0.0 | 0.17 Comm | 0.027534 | 0.027534 | 0.027534 | 0.0 | 0.77 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.02 Other | | 0.07875 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676461 -2.9708038 -2.9708038 4.0029114 -1.0586153 0.116351 12.950998 -2.9708038 0 676500 -2.9708656 -2.9708656 -0.41035266 0.84969309 -0.2852519 -1.7954992 -2.9708656 0 676600 -2.9708694 -2.9708694 0.1109878 0.029280245 -0.095408628 0.3990918 -2.9708694 0 676700 -2.9708695 -2.9708695 -0.014582446 -0.008019765 0.010022718 -0.045750292 -2.9708695 0 676800 -2.9708695 -2.9708695 0.0044151135 -0.00071318347 0.0035254649 0.010433059 -2.9708695 0 676900 -2.9708695 -2.9708695 0.00095498856 0.00067342306 0.0004238961 0.0017676465 -2.9708695 0 677000 -2.9708695 -2.9708695 -9.4663959e-05 -9.1389096e-05 -9.2652362e-05 -9.995042e-05 -2.9708695 0 677100 -2.9708695 -2.9708695 2.1923921e-05 1.3131598e-05 2.5936339e-05 2.6703826e-05 -2.9708695 0 677186 -2.9708695 -2.9708695 3.5501821e-07 -2.6556648e-07 1.9963528e-07 1.1309858e-06 -2.9708695 0 Loop time of 4.91381 on 1 procs for 725 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97080381749 -2.97086948887 -2.97086948887 Force two-norm initial, final = 0.0184401 1.75746e-09 Force max component initial, final = 0.0178316 1.55721e-09 Final line search alpha, max atom move = 0.5 7.78604e-10 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7654 | 4.7654 | 4.7654 | 0.0 | 96.98 Neigh | 0.0035172 | 0.0035172 | 0.0035172 | 0.0 | 0.07 Comm | 0.036812 | 0.036812 | 0.036812 | 0.0 | 0.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1072 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677186 -2.9701042 -2.9701042 3.0364611 -0.83827575 0.099579651 9.8480793 -2.9701042 0 677200 -2.9701371 -2.9701371 1.5008171 1.2991283 1.504298 1.699025 -2.9701371 0 677300 -2.9701427 -2.9701427 0.22024312 0.22355558 0.048445338 0.38872845 -2.9701427 0 677400 -2.9701428 -2.9701428 -0.0015644485 -0.046997752 -0.011027421 0.053331827 -2.9701428 0 677500 -2.9701428 -2.9701428 -0.018618871 -0.020214166 -0.030735636 -0.0049068121 -2.9701428 0 677600 -2.9701428 -2.9701428 -0.00052817155 -0.0011653992 -0.00058823946 0.00016912399 -2.9701428 0 677700 -2.9701428 -2.9701428 0.001778249 0.00089089031 0.0021633888 0.0022804678 -2.9701428 0 677800 -2.9701428 -2.9701428 -2.1694386e-07 2.6571394e-06 2.3947064e-06 -5.7026774e-06 -2.9701428 0 677871 -2.9701428 -2.9701428 -8.5697162e-06 -8.9430175e-06 -1.9026524e-05 2.2603932e-06 -2.9701428 0 Loop time of 4.52629 on 1 procs for 685 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 = -2.97010424407 -2.97014276998 -2.97014276998 Force two-norm initial, final = 0.0140244 2.9396e-08 Force max component initial, final = 0.0135636 2.62106e-08 Final line search alpha, max atom move = 1 2.62106e-08 Iterations, force evaluations = 685 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3879 | 4.3879 | 4.3879 | 0.0 | 96.94 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.08 Comm | 0.034755 | 0.034755 | 0.034755 | 0.0 | 0.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.09904 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677871 -2.9696155 -2.9696155 2.0649683 -0.62940103 0.048270875 6.776035 -2.9696155 0 677900 -2.9696323 -2.9696323 -0.45340442 -1.2080306 -0.43289731 0.28071463 -2.9696323 0 678000 -2.9696342 -2.9696342 0.099123294 0.09600294 0.01822122 0.18314572 -2.9696342 0 678100 -2.9696344 -2.9696344 -0.0026183711 0.0059072189 -0.017530953 0.0037686211 -2.9696344 0 678200 -2.9696344 -2.9696344 -0.017226997 0.0025150663 -0.059604711 0.0054086547 -2.9696344 0 678300 -2.9696344 -2.9696344 -0.00024025017 0.00067971836 -0.0013258319 -7.4636989e-05 -2.9696344 0 678400 -2.9696344 -2.9696344 -0.0016764152 -0.0031030121 -0.0022406538 0.00031442037 -2.9696344 0 678500 -2.9696344 -2.9696344 -0.00015910545 -0.00045745442 -0.00040031323 0.00038045132 -2.9696344 0 678579 -2.9696344 -2.9696344 0.0001206518 0.00011973106 0.00012420504 0.0001180193 -2.9696344 0 Loop time of 4.6718 on 1 procs for 708 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96961554414 -2.96963436504 -2.96963436504 Force two-norm initial, final = 0.00966103 3.83749e-07 Force max component initial, final = 0.00933478 1.71133e-07 Final line search alpha, max atom move = 0.5 8.55665e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5303 | 4.5303 | 4.5303 | 0.0 | 96.97 Neigh | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.05 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 0.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 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 : 678579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678579 -2.9693311 -2.9693311 1.2636515 -0.30400084 0.074470853 4.0204845 -2.9693311 0 678600 -2.9693371 -2.9693371 0.097914411 0.19344415 -0.6628586 0.76315768 -2.9693371 0 678700 -2.9693377 -2.9693377 0.017832935 0.015529912 0.037992882 -2.3989317e-05 -2.9693377 0 678800 -2.9693377 -2.9693377 -0.00032639799 -0.00038397637 -0.0010200656 0.00042484799 -2.9693377 0 Loop time of 1.3795 on 1 procs for 221 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96933114173 -2.96933771333 -2.96933771333 Force two-norm initial, final = 0.00571896 2.02235e-06 Force max component initial, final = 0.00553963 1.40563e-06 Final line search alpha, max atom move = 1 1.40563e-06 Iterations, force evaluations = 221 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 0.76 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Other | | 0.03029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678800 -2.969248 -2.969248 0.38642792 -0.07335097 0.022342101 1.2102926 -2.969248 0 678900 -2.9692486 -2.9692486 0.025651057 0.046377612 0.035308579 -0.0047330197 -2.9692486 0 679000 -2.9692486 -2.9692486 -0.01190962 -0.013560588 -0.01460864 -0.0075596311 -2.9692486 0 679100 -2.9692486 -2.9692486 0.0025164503 0.0018242835 0.0027043486 0.0030207189 -2.9692486 0 679200 -2.9692486 -2.9692486 0.00051571721 0.00096177873 0.0010691041 -0.00048373121 -2.9692486 0 679300 -2.9692486 -2.9692486 -2.2644418e-05 4.7301815e-05 -2.4761907e-05 -9.0473163e-05 -2.9692486 0 679400 -2.9692486 -2.9692486 2.5136541e-06 1.037573e-06 9.1494433e-06 -2.6460541e-06 -2.9692486 0 679500 -2.9692486 -2.9692486 8.2968633e-07 -8.1791194e-07 4.4338569e-07 2.8635853e-06 -2.9692486 0 679506 -2.9692486 -2.9692486 4.7058481e-11 -9.1274775e-10 5.5965512e-10 4.9426808e-10 -2.9692486 0 Loop time of 4.6393 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96924796801 -2.96924857701 -2.96924857701 Force two-norm initial, final = 0.00172045 1.39432e-10 Force max component initial, final = 0.00166778 2.78688e-11 Final line search alpha, max atom move = 0.5 1.39344e-11 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5018 | 4.5018 | 4.5018 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1018 | | | 2.19 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: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679506 -2.9693629 -2.9693629 -0.47964054 0.11864003 -0.053994967 -1.5035667 -2.9693629 0 679600 -2.9693638 -2.9693638 0.11340434 0.11978576 0.069232739 0.15119451 -2.9693638 0 679700 -2.9693638 -2.9693638 -0.0065314418 0.00096207134 -0.02187519 0.0013187932 -2.9693638 0 679800 -2.9693638 -2.9693638 -0.0013218999 -0.0024461256 0.00083283798 -0.0023524122 -2.9693638 0 679900 -2.9693638 -2.9693638 6.7254537e-07 1.1701624e-06 9.19222e-07 -7.1748257e-08 -2.9693638 0 679946 -2.9693638 -2.9693638 -1.9389659e-07 -4.9759845e-07 -1.6621276e-08 -6.7470028e-08 -2.9693638 0 Loop time of 2.91669 on 1 procs for 440 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96936288388 -2.9693638394 -2.9693638394 Force two-norm initial, final = 0.00214045 8.68759e-10 Force max component initial, final = 0.00207197 6.8568e-10 Final line search alpha, max atom move = 0.5 3.4284e-10 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8308 | 2.8308 | 2.8308 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.76 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.02 Other | | 0.06325 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679946 -2.9696764 -2.9696764 -1.2725219 0.38577113 -0.067935764 -4.1354012 -2.9696764 0 680000 -2.9696834 -2.9696834 0.51401792 0.44478677 0.56590941 0.53135758 -2.9696834 0 680100 -2.9696838 -2.9696838 0.0079527924 0.018784544 -0.066585752 0.071659585 -2.9696838 0 680200 -2.9696838 -2.9696838 0.0083037847 0.0086681745 -0.0029793295 0.019222509 -2.9696838 0 680300 -2.9696838 -2.9696838 -2.0214203e-05 -1.1721058e-05 -4.1766372e-05 -7.1551802e-06 -2.9696838 0 680400 -2.9696838 -2.9696838 0.00016384517 0.00042466466 0.00090644965 -0.0008395788 -2.9696838 0 680455 -2.9696838 -2.9696838 -0.0001929604 -0.0006237262 0.00025236264 -0.00020751763 -2.9696838 0 Loop time of 3.39916 on 1 procs for 509 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 = -2.96967643438 -2.96968382124 -2.96968382124 Force two-norm initial, final = 0.00589187 1.07048e-06 Force max component initial, final = 0.00569851 8.59382e-07 Final line search alpha, max atom move = 1 8.59382e-07 Iterations, force evaluations = 509 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2984 | 3.2984 | 3.2984 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 0.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.02 Other | | 0.07484 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680455 -2.9701948 -2.9701948 -2.0041455 0.66429135 -0.058636181 -6.6180918 -2.9701948 0 680500 -2.9702136 -2.9702136 0.092529852 0.11916378 0.26216655 -0.10374078 -2.9702136 0 680600 -2.9702145 -2.9702145 -0.012195644 -0.011342628 -0.0071299687 -0.018114336 -2.9702145 0 680700 -2.9702145 -2.9702145 -0.00072373567 -0.0016746336 -0.00096488452 0.00046831108 -2.9702145 0 680800 -2.9702145 -2.9702145 1.4272608e-05 -6.4947962e-06 -1.4577899e-05 6.3890518e-05 -2.9702145 0 680810 -2.9702145 -2.9702145 -2.8688687e-08 -4.5600592e-06 2.1093907e-06 2.3646024e-06 -2.9702145 0 Loop time of 2.36101 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97019479312 -2.97021446911 -2.97021446911 Force two-norm initial, final = 0.00944219 5.49278e-08 Force max component initial, final = 0.0091186 1.07867e-08 Final line search alpha, max atom move = 0.5 5.39336e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2892 | 2.2892 | 2.2892 | 0.0 | 96.96 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.07 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.77 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Other | | 0.05142 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 680810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680810 -2.9709262 -2.9709262 -2.8972055 0.6835568 -0.100367 -9.2748064 -2.9709262 0 680900 -2.970965 -2.970965 0.011687534 0.0042162843 0.0068992636 0.023947053 -2.970965 0 681000 -2.970965 -2.970965 0.0013776481 -0.0040614831 -0.0061545953 0.014349023 -2.970965 0 681100 -2.970965 -2.970965 0.00032603565 -1.7959144e-05 -0.00022369509 0.0012197612 -2.970965 0 681163 -2.970965 -2.970965 -1.0659665e-05 -6.3163636e-06 8.1437653e-06 -3.3806396e-05 -2.970965 0 Loop time of 2.32247 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97092621131 -2.97096498039 -2.97096498039 Force two-norm initial, final = 0.0131945 1.68285e-07 Force max component initial, final = 0.0127768 4.65709e-08 Final line search alpha, max atom move = 0.5 2.32854e-08 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2523 | 2.2523 | 2.2523 | 0.0 | 96.98 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.08 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.75 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Other | | 0.05048 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 681163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681163 -2.971881 -2.971881 -3.6845765 0.8463729 -0.11360447 -11.786498 -2.971881 0 681200 -2.9719429 -2.9719429 0.082021239 0.027117059 0.23408514 -0.015138487 -2.9719429 0 681300 -2.9719447 -2.9719447 -0.040348103 -0.014103164 -0.10093278 -0.0060083673 -2.9719447 0 681400 -2.9719448 -2.9719448 -0.001921333 -0.032125334 0.04482483 -0.018463495 -2.9719448 0 681500 -2.9719448 -2.9719448 0.014012112 0.031105472 -0.010394275 0.021325141 -2.9719448 0 681600 -2.9719448 -2.9719448 0.0018260371 0.0032503103 -0.0028893535 0.0051171547 -2.9719448 0 681700 -2.9719448 -2.9719448 0.0002284729 0.0011462519 -0.00056558921 0.00010475601 -2.9719448 0 681800 -2.9719448 -2.9719448 2.0649969e-05 -2.9308676e-05 7.356668e-05 1.7691903e-05 -2.9719448 0 681900 -2.9719448 -2.9719448 8.9135442e-06 7.2301092e-06 8.6537651e-06 1.0856759e-05 -2.9719448 0 682000 -2.9719448 -2.9719448 -2.5731625e-06 -6.9738573e-07 -1.2873669e-06 -5.7347348e-06 -2.9719448 0 682100 -2.9719448 -2.9719448 1.0421659e-06 -5.1408219e-07 -1.4463857e-06 5.0869654e-06 -2.9719448 0 682200 -2.9719448 -2.9719448 -2.1631527e-07 4.3140187e-07 2.2684199e-06 -3.3487676e-06 -2.9719448 0 682220 -2.9719448 -2.9719448 2.9434381e-09 4.6541562e-08 -6.3002575e-08 2.5291327e-08 -2.9719448 0 Loop time of 7.20128 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9718810033 -2.97194482073 -2.97194482073 Force two-norm initial, final = 0.016767 2.89345e-09 Force max component initial, final = 0.0162328 9.3483e-10 Final line search alpha, max atom move = 0.5 4.67415e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9889 | 6.9889 | 6.9889 | 0.0 | 97.05 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.02 Comm | 0.05367 | 0.05367 | 0.05367 | 0.0 | 0.75 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.02 Other | | 0.1556 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 682220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682220 -2.9730705 -2.9730705 -4.511949 0.87116208 -0.14686209 -14.260147 -2.9730705 0 682300 -2.9731644 -2.9731644 -0.013731759 -0.28810887 0.40108451 -0.15417091 -2.9731644 0 682400 -2.9731659 -2.9731659 0.071829008 0.04954163 0.065951508 0.099993887 -2.9731659 0 682500 -2.973166 -2.973166 -0.033073604 -0.061495578 -0.044908326 0.0071830915 -2.973166 0 682600 -2.973166 -2.973166 0.018843706 -0.0043098037 0.025410984 0.035429936 -2.973166 0 682700 -2.973166 -2.973166 1.9166599e-05 0.00030672791 -0.00011888527 -0.00013034284 -2.973166 0 682800 -2.973166 -2.973166 1.6977818e-06 1.4889021e-05 6.3823116e-06 -1.6177987e-05 -2.973166 0 682900 -2.973166 -2.973166 1.1084248e-07 2.1515957e-07 2.7385073e-07 -1.5648285e-07 -2.973166 0 682928 -2.973166 -2.973166 2.3385536e-08 1.7850731e-09 7.6847839e-08 -8.4763046e-09 -2.973166 0 Loop time of 4.71137 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97307048833 -2.97316599496 -2.97316599496 Force two-norm initial, final = 0.0202754 1.17502e-10 Force max component initial, final = 0.0196333 1.05767e-10 Final line search alpha, max atom move = 0.5 5.28834e-11 Iterations, force evaluations = 708 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.57 | 4.57 | 4.57 | 0.0 | 97.00 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.05 Comm | 0.03565 | 0.03565 | 0.03565 | 0.0 | 0.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.1027 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 682928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682928 -2.9745077 -2.9745077 -5.2492835 0.92272322 -0.043452294 -16.627121 -2.9745077 0 683000 -2.9746383 -2.9746383 0.39385979 -0.50469905 0.43635725 1.2499212 -2.9746383 0 683100 -2.9746406 -2.9746406 -0.1039781 -0.023529336 -0.14681171 -0.14159326 -2.9746406 0 683200 -2.9746407 -2.9746407 -0.0023391142 0.0047564698 -0.02094452 0.0091707072 -2.9746407 0 683300 -2.9746407 -2.9746407 -0.0031857754 -0.0065769023 0.0066211381 -0.009601562 -2.9746407 0 683400 -2.9746407 -2.9746407 0.0019698954 -0.0022098205 0.0050114629 0.0031080438 -2.9746407 0 683500 -2.9746407 -2.9746407 -1.2417347e-06 -5.0209178e-06 5.4029898e-06 -4.1072762e-06 -2.9746407 0 683600 -2.9746407 -2.9746407 3.3667796e-06 -2.8042495e-06 -1.129684e-06 1.4034272e-05 -2.9746407 0 683686 -2.9746407 -2.9746407 -7.0036301e-08 -2.8991544e-08 -1.3133453e-07 -4.9782825e-08 -2.9746407 0 Loop time of 5.02564 on 1 procs for 758 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 = -2.97450767615 -2.97464072648 -2.97464072648 Force two-norm initial, final = 0.0236383 3.16093e-10 Force max component initial, final = 0.0228832 1.80677e-10 Final line search alpha, max atom move = 1 1.80677e-10 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8722 | 4.8722 | 4.8722 | 0.0 | 96.95 Neigh | 0.0047262 | 0.0047262 | 0.0047262 | 0.0 | 0.09 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 0.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1095 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683686 -2.976201 -2.976201 -6.1334969 0.68984655 -0.14658161 -18.943756 -2.976201 0 683700 -2.9763472 -2.9763472 -1.5855209 -2.0595111 -5.7315325 3.034481 -2.9763472 0 683800 -2.976372 -2.976372 0.51088161 0.76598889 0.56738239 0.19927355 -2.976372 0 683900 -2.9763763 -2.9763763 0.20619844 0.11184933 0.18039633 0.32634966 -2.9763763 0 684000 -2.976377 -2.976377 0.15415126 0.15022497 0.0860483 0.22618051 -2.976377 0 684100 -2.9763774 -2.9763774 -0.032664364 0.03714998 -0.099708806 -0.035434266 -2.9763774 0 684200 -2.9763774 -2.9763774 -0.0010840188 -0.0095416694 0.0071823416 -0.00089272852 -2.9763774 0 684300 -2.9763774 -2.9763774 0.0018202077 0.0071458777 -0.0037927882 0.0021075337 -2.9763774 0 684400 -2.9763774 -2.9763774 -4.0008123e-05 -3.137921e-05 1.9483638e-05 -0.0001081288 -2.9763774 0 684467 -2.9763774 -2.9763774 2.044749e-07 5.7439998e-06 -2.0380999e-06 -3.0924752e-06 -2.9763774 0 Loop time of 5.10585 on 1 procs for 781 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97620097621 -2.97637738991 -2.97637738991 Force two-norm initial, final = 0.0269133 1.0762e-08 Force max component initial, final = 0.0260597 7.89698e-09 Final line search alpha, max atom move = 0.5 3.94849e-09 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9506 | 4.9506 | 4.9506 | 0.0 | 96.96 Neigh | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 0.10 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 0.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Other | | 0.1114 | | | 2.18 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: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684467 -2.9781495 -2.9781495 -6.8398177 0.39190602 0.024134608 -20.935494 -2.9781495 0 684500 -2.9783496 -2.9783496 0.48867277 0.97087254 -0.6254396 1.1205854 -2.9783496 0 684600 -2.9783655 -2.9783655 -0.005097302 0.096974935 0.6149403 -0.72720714 -2.9783655 0 684700 -2.9783689 -2.9783689 0.048495195 -0.30681849 0.24213523 0.21016884 -2.9783689 0 684800 -2.9783704 -2.9783704 0.023147607 -0.11463269 0.22180566 -0.037730143 -2.9783704 0 684900 -2.9783711 -2.9783711 0.024856248 0.083066419 0.03549328 -0.043990956 -2.9783711 0 685000 -2.9783711 -2.9783711 0.00041110711 0.0072399078 -0.0028839995 -0.003122587 -2.9783711 0 685100 -2.9783711 -2.9783711 -0.00089630949 0.001385089 -0.0029389731 -0.0011350444 -2.9783711 0 685200 -2.9783711 -2.9783711 0.0001959671 0.00076305265 -6.6938829e-05 -0.0001082125 -2.9783711 0 685300 -2.9783711 -2.9783711 -4.4334362e-05 0.00031542039 -1.528797e-05 -0.0004331355 -2.9783711 0 685400 -2.9783711 -2.9783711 -2.1777402e-05 -1.7158395e-05 -1.5270656e-05 -3.2903156e-05 -2.9783711 0 685471 -2.9783711 -2.9783711 -7.3227106e-07 1.2495815e-08 -9.6642055e-06 7.4548965e-06 -2.9783711 0 Loop time of 6.77272 on 1 procs for 1004 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 = -2.97814945911 -2.97837112835 -2.97837112835 Force two-norm initial, final = 0.0297393 1.88739e-08 Force max component initial, final = 0.0287846 1.32807e-08 Final line search alpha, max atom move = 1 1.32807e-08 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5626 | 6.5626 | 6.5626 | 0.0 | 96.90 Neigh | 0.0099909 | 0.0099909 | 0.0099909 | 0.0 | 0.15 Comm | 0.051477 | 0.051477 | 0.051477 | 0.0 | 0.76 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.1474 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685471 -2.9803345 -2.9803345 -7.4732558 -0.098534367 0.19768114 -22.518914 -2.9803345 0 685500 -2.9805779 -2.9805779 -0.28871805 2.1811883 -0.32733125 -2.7200113 -2.9805779 0 685600 -2.980596 -2.980596 0.026679175 -0.049386733 0.14609815 -0.016673897 -2.980596 0 685700 -2.9805962 -2.9805962 -0.08618586 -0.088332279 -0.1487965 -0.021428802 -2.9805962 0 685800 -2.9805963 -2.9805963 -0.030342261 -0.085782441 0.028918955 -0.034163298 -2.9805963 0 685900 -2.9805963 -2.9805963 0.00037229302 -0.0082115659 -0.0086001313 0.017928576 -2.9805963 0 686000 -2.9805963 -2.9805963 -0.0077375854 -0.0008712004 -0.0019182966 -0.020423259 -2.9805963 0 686053 -2.9805963 -2.9805963 -0.0002282866 -0.00012282549 -5.5660376e-05 -0.00050637393 -2.9805963 0 Loop time of 3.86718 on 1 procs for 582 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 = -2.98033446397 -2.98059627233 -2.98059627233 Force two-norm initial, final = 0.0319965 8.18646e-07 Force max component initial, final = 0.0309439 6.95856e-07 Final line search alpha, max atom move = 1 6.95856e-07 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7479 | 3.7479 | 3.7479 | 0.0 | 96.92 Neigh | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 0.16 Comm | 0.029306 | 0.029306 | 0.029306 | 0.0 | 0.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.02 Other | | 0.08326 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686053 -2.9826919 -2.9826919 -7.8711847 -0.80598444 0.50110651 -23.308676 -2.9826919 0 686100 -2.9829503 -2.9829503 -0.1001282 -1.4258833 -0.63643129 1.76193 -2.9829503 0 686200 -2.982975 -2.982975 0.66532424 0.15884926 0.87300767 0.9641158 -2.982975 0 686300 -2.9829786 -2.9829786 -0.0770395 -0.11654814 0.12126829 -0.23583865 -2.9829786 0 686400 -2.9829789 -2.9829789 -0.049786316 0.0011675426 -0.12319104 -0.027335454 -2.9829789 0 686500 -2.982979 -2.982979 -0.036626724 -0.090293859 -0.020429908 0.0008435949 -2.982979 0 686600 -2.982979 -2.982979 -0.0035653291 0.024329376 -0.000534066 -0.034491298 -2.982979 0 686700 -2.982979 -2.982979 0.0033204233 0.0025128564 0.00089627005 0.0065521434 -2.982979 0 686800 -2.982979 -2.982979 0.0019006308 -0.0016699953 0.0039827104 0.0033891775 -2.982979 0 686900 -2.982979 -2.982979 -9.1260943e-05 0.00050688902 -0.0010935455 0.00031287361 -2.982979 0 687000 -2.982979 -2.982979 -0.00014533342 -0.00018076171 -9.8739424e-05 -0.00015649911 -2.982979 0 687100 -2.982979 -2.982979 2.8714077e-06 -3.5175764e-05 -2.996016e-05 7.3750147e-05 -2.982979 0 687110 -2.982979 -2.982979 1.515628e-07 -1.9335931e-06 -3.6543192e-06 6.0426007e-06 -2.982979 0 Loop time of 6.95926 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98269191175 -2.98297901239 -2.98297901239 Force two-norm initial, final = 0.0331586 5.69663e-08 Force max component initial, final = 0.0320099 1.34159e-08 Final line search alpha, max atom move = 0.5 6.70796e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7448 | 6.7448 | 6.7448 | 0.0 | 96.92 Neigh | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 0.13 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.77 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.02 Other | | 0.1508 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687110 -2.9851018 -2.9851018 -7.9781549 -1.7940358 0.92371669 -23.064146 -2.9851018 0 687200 -2.9853835 -2.9853835 1.0593119 1.3704582 0.88642327 0.92105426 -2.9853835 0 687300 -2.9853844 -2.9853844 -0.054812631 -0.0027820753 -0.12348083 -0.038174983 -2.9853844 0 687400 -2.9853845 -2.9853845 0.0077357876 0.042434299 -0.002521837 -0.0167051 -2.9853845 0 687500 -2.9853845 -2.9853845 -0.0072428461 -0.0053863466 -0.0018363566 -0.014505835 -2.9853845 0 687542 -2.9853845 -2.9853845 -0.00010632 -0.00044399029 -0.00036464161 0.00048967191 -2.9853845 0 Loop time of 2.93617 on 1 procs for 432 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 = -2.98510184689 -2.98538446352 -2.98538446352 Force two-norm initial, final = 0.0329024 1.09399e-06 Force max component initial, final = 0.0316546 6.72118e-07 Final line search alpha, max atom move = 1 6.72118e-07 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.841 | 2.841 | 2.841 | 0.0 | 96.76 Neigh | 0.0085266 | 0.0085266 | 0.0085266 | 0.0 | 0.29 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.02 Other | | 0.06371 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687542 -2.9873579 -2.9873579 -7.1964993 -2.8441161 1.8167953 -20.562177 -2.9873579 0 687600 -2.9875782 -2.9875782 -0.28590669 -0.24612437 0.18379515 -0.79539085 -2.9875782 0 687700 -2.9875861 -2.9875861 0.22246924 0.12392405 0.15841362 0.38507004 -2.9875861 0 687800 -2.9875875 -2.9875875 -0.10457698 0.022112288 -0.13663154 -0.19921169 -2.9875875 0 687900 -2.987588 -2.987588 -0.0078862879 0.13233315 -0.15864089 0.0026488777 -2.987588 0 688000 -2.9875882 -2.9875882 -0.040000296 0.024906094 -0.099715936 -0.045191045 -2.9875882 0 688100 -2.9875882 -2.9875882 0.0048035211 0.0060911883 0.0039060074 0.0044133677 -2.9875882 0 688200 -2.9875882 -2.9875882 -0.0011163363 -0.0021539989 -0.00012384035 -0.0010711696 -2.9875882 0 688300 -2.9875882 -2.9875882 3.1083013e-05 0.00012826817 -3.1495732e-05 -3.5233998e-06 -2.9875882 0 688400 -2.9875882 -2.9875882 -0.00037284403 -0.00044730609 -0.00026471158 -0.00040651442 -2.9875882 0 688500 -2.9875882 -2.9875882 -2.2736167e-06 -2.1555661e-05 6.4645016e-06 8.2703092e-06 -2.9875882 0 688599 -2.9875882 -2.9875882 -1.9079103e-09 -1.6600083e-09 -4.6695506e-08 4.2631783e-08 -2.9875882 0 Loop time of 7.00205 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98735789689 -2.98758815639 -2.98758815639 Force two-norm initial, final = 0.0296297 1.7082e-09 Force max component initial, final = 0.0282041 3.72511e-10 Final line search alpha, max atom move = 0.5 1.86256e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.787 | 6.787 | 6.787 | 0.0 | 96.93 Neigh | 0.0083959 | 0.0083959 | 0.0083959 | 0.0 | 0.12 Comm | 0.054079 | 0.054079 | 0.054079 | 0.0 | 0.77 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.02 Other | | 0.1512 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688599 -2.9891704 -2.9891704 -5.8063891 -4.0422257 2.8035799 -16.180522 -2.9891704 0 688600 -2.9891765 -2.9891765 2.6506892 2.5373469 5.0225588 0.392162 -2.9891765 0 688700 -2.9893053 -2.9893053 1.0049579 1.3407449 1.423217 0.25091173 -2.9893053 0 688800 -2.9893096 -2.9893096 -0.13531589 0.071485097 -0.32083658 -0.15659618 -2.9893096 0 688900 -2.9893099 -2.9893099 0.020743492 -0.012764316 -0.015074244 0.090069035 -2.9893099 0 689000 -2.98931 -2.98931 -0.025645271 -0.026439721 -0.071256548 0.020760455 -2.98931 0 689100 -2.98931 -2.98931 -0.002218861 -0.0098472707 -0.00076981585 0.0039605034 -2.98931 0 689200 -2.98931 -2.98931 0.00063431212 0.00114995 0.0012915353 -0.00053854894 -2.98931 0 689300 -2.98931 -2.98931 -5.2717552e-05 -3.269673e-05 -0.00011488133 -1.0574598e-05 -2.98931 0 689305 -2.98931 -2.98931 -4.5867513e-08 7.7751422e-08 -8.4447666e-08 -1.3090629e-07 -2.98931 0 Loop time of 4.71065 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98917042398 -2.98931002573 -2.98931002573 Force two-norm initial, final = 0.0239946 2.11232e-08 Force max component initial, final = 0.0221827 3.61055e-09 Final line search alpha, max atom move = 0.5 1.80528e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5675 | 4.5675 | 4.5675 | 0.0 | 96.96 Neigh | 0.0053117 | 0.0053117 | 0.0053117 | 0.0 | 0.11 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 0.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1012 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689305 -2.9902542 -2.9902542 -3.5202792 -5.0724085 3.9285924 -9.4170216 -2.9902542 0 689400 -2.9903012 -2.9903012 0.054390461 0.078312614 -0.062289964 0.14714873 -2.9903012 0 689500 -2.9903013 -2.9903013 0.010259064 0.0067659219 0.016066286 0.007944983 -2.9903013 0 689600 -2.9903013 -2.9903013 -0.0069147415 -0.012373421 0.0058559172 -0.01422672 -2.9903013 0 689636 -2.9903013 -2.9903013 -0.00024675177 -0.00033961513 -0.00016820351 -0.00023243668 -2.9903013 0 Loop time of 2.18267 on 1 procs for 331 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 = -2.99025415013 -2.99030134279 -2.99030134279 Force two-norm initial, final = 0.0160354 7.06352e-07 Force max component initial, final = 0.0129054 4.65384e-07 Final line search alpha, max atom move = 1 4.65384e-07 Iterations, force evaluations = 331 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 96.88 Neigh | 0.0035734 | 0.0035734 | 0.0035734 | 0.0 | 0.16 Comm | 0.016477 | 0.016477 | 0.016477 | 0.0 | 0.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.02 Other | | 0.04755 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689636 -2.9904818 -2.9904818 -0.75479368 -5.4758653 5.0702976 -1.8588133 -2.9904818 0 689700 -2.9904849 -2.9904849 -0.16839642 -0.11776166 -0.18471077 -0.20271684 -2.9904849 0 689800 -2.990485 -2.990485 -0.030226891 0.024726897 -0.012190313 -0.10321726 -2.990485 0 689900 -2.990485 -2.990485 -5.8134611e-05 0.010083275 0.0034688555 -0.013726534 -2.990485 0 690000 -2.990485 -2.990485 0.0085305304 0.01434815 -0.0014196694 0.012663111 -2.990485 0 690100 -2.990485 -2.990485 0.00056944503 0.00052690134 0.00051748352 0.00066395022 -2.990485 0 690200 -2.990485 -2.990485 -0.00022779571 -0.00035695061 -0.00024844632 -7.7990214e-05 -2.990485 0 690300 -2.990485 -2.990485 0.00012485544 0.00015400811 0.00026335974 -4.2801535e-05 -2.990485 0 690381 -2.990485 -2.990485 4.8149381e-07 3.8685027e-06 1.4543576e-06 -3.8783788e-06 -2.990485 0 Loop time of 4.95742 on 1 procs for 745 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 = -2.99048179199 -2.99048503081 -2.99048503081 Force two-norm initial, final = 0.0105585 8.79755e-09 Force max component initial, final = 0.00750267 5.31395e-09 Final line search alpha, max atom move = 1 5.31395e-09 Iterations, force evaluations = 745 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8154 | 4.8154 | 4.8154 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035747 | 0.035747 | 0.035747 | 0.0 | 0.72 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.1054 | | | 2.13 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: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690381 -2.989976 -2.989976 1.7425494 -5.2989833 5.5450951 4.9815364 -2.989976 0 690400 -2.9899886 -2.9899886 0.20111879 0.32225367 0.33897183 -0.057869131 -2.9899886 0 690500 -2.98999 -2.98999 0.021088945 0.029157192 0.028119824 0.0059898198 -2.98999 0 690600 -2.98999 -2.98999 -0.0064701621 -0.0083992579 -0.0048162731 -0.0061949554 -2.98999 0 690700 -2.98999 -2.98999 2.2995267e-05 5.4602107e-06 -3.4365433e-06 6.6962134e-05 -2.98999 0 690736 -2.98999 -2.98999 -1.1439363e-08 -6.0618844e-08 6.4093528e-08 -3.7792771e-08 -2.98999 0 Loop time of 2.26551 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98997600427 -2.98999001295 -2.98999001295 Force two-norm initial, final = 0.0126863 4.10965e-09 Force max component initial, final = 0.00759716 9.74701e-10 Final line search alpha, max atom move = 0.5 4.87351e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1988 | 2.1988 | 2.1988 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.76 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Other | | 0.04895 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52226 ave 52226 max 52226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52226 Ave neighs/atom = 450.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690736 -2.9890246 -2.9890246 3.6441463 -4.5774641 5.6558519 9.8540512 -2.9890246 0 690800 -2.9890672 -2.9890672 0.31190715 0.57617224 0.10018378 0.25936543 -2.9890672 0 690900 -2.9890695 -2.9890695 -0.1689668 0.0026018734 -0.43781644 -0.071685833 -2.9890695 0 691000 -2.9890696 -2.9890696 -0.012364566 0.021467832 -0.032453537 -0.026107992 -2.9890696 0 691100 -2.9890696 -2.9890696 -0.015467461 -0.041728792 -0.00098821191 -0.0036853803 -2.9890696 0 691200 -2.9890696 -2.9890696 0.01214219 0.027414251 -0.00033006189 0.0093423825 -2.9890696 0 691300 -2.9890696 -2.9890696 -0.0024245586 0.0056918742 -0.0067287099 -0.0062368401 -2.9890696 0 691400 -2.9890696 -2.9890696 -0.00015149851 0.00062656196 0.0009885659 -0.0020696234 -2.9890696 0 691500 -2.9890696 -2.9890696 0.00052442709 0.0015312891 0.0012808074 -0.0012388152 -2.9890696 0 691600 -2.9890696 -2.9890696 0.00090562625 0.0015263237 0.0015738843 -0.00038332927 -2.9890696 0 691700 -2.9890696 -2.9890696 0.00011066959 0.00012614417 0.00014545749 6.0407111e-05 -2.9890696 0 691791 -2.9890696 -2.9890696 2.7295382e-06 6.1025647e-06 5.2384787e-06 -3.1524288e-06 -2.9890696 0 Loop time of 7.00731 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98902460059 -2.98906960807 -2.98906960807 Force two-norm initial, final = 0.0171967 2.55296e-08 Force max component initial, final = 0.0135021 8.36538e-09 Final line search alpha, max atom move = 0.5 4.18269e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.796 | 6.796 | 6.796 | 0.0 | 96.99 Neigh | 0.0044451 | 0.0044451 | 0.0044451 | 0.0 | 0.06 Comm | 0.053194 | 0.053194 | 0.053194 | 0.0 | 0.76 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.1523 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691791 -2.9879149 -2.9879149 4.277362 -4.0096586 5.1991497 11.642595 -2.9879149 0 691800 -2.9879586 -2.9879586 0.63484316 1.8016236 1.8082556 -1.7053497 -2.9879586 0 691900 -2.9879765 -2.9879765 -0.29196884 -0.49619988 -0.21726687 -0.16243976 -2.9879765 0 692000 -2.9879766 -2.9879766 0.0064511365 -0.0036198111 0.0061371539 0.016836067 -2.9879766 0 692100 -2.9879766 -2.9879766 0.0039628333 0.014615943 0.0075019255 -0.010229369 -2.9879766 0 692200 -2.9879766 -2.9879766 0.0023728763 0.0029287386 0.0024675759 0.0017223144 -2.9879766 0 692300 -2.9879766 -2.9879766 -0.00011878564 -0.00011490154 -0.00017215732 -6.9298076e-05 -2.9879766 0 692400 -2.9879766 -2.9879766 6.3061774e-07 6.4849838e-07 8.6223562e-07 3.8111922e-07 -2.9879766 0 692495 -2.9879766 -2.9879766 -1.6343647e-09 -2.2353024e-09 -3.9732741e-09 1.3054825e-09 -2.9879766 0 Loop time of 4.65605 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98791492961 -2.98797661461 -2.98797661461 Force two-norm initial, final = 0.0188562 3.24011e-11 Force max component initial, final = 0.0159561 6.47631e-12 Final line search alpha, max atom move = 0.5 3.23815e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5141 | 4.5141 | 4.5141 | 0.0 | 96.95 Neigh | 0.0044177 | 0.0044177 | 0.0044177 | 0.0 | 0.09 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692495 -2.9868385 -2.9868385 4.1673592 -3.2985717 4.4002891 11.40036 -2.9868385 0 692500 -2.9868775 -2.9868775 -5.0448075 -6.8358748 1.3670264 -9.6655741 -2.9868775 0 692600 -2.9868979 -2.9868979 -0.23595568 -0.3935592 -0.33874504 0.024437201 -2.9868979 0 692700 -2.9868982 -2.9868982 -0.061358808 -0.058871316 -0.050206503 -0.074998605 -2.9868982 0 692800 -2.9868982 -2.9868982 -0.020870787 0.016870968 -0.0050721887 -0.074411142 -2.9868982 0 692900 -2.9868982 -2.9868982 -0.0016122122 0.00010436691 0.002110262 -0.0070512656 -2.9868982 0 693000 -2.9868982 -2.9868982 0.00062849332 0.00068690062 0.00076275039 0.00043582895 -2.9868982 0 693100 -2.9868982 -2.9868982 7.3963014e-06 -0.00042008512 -0.00037308031 0.00081535433 -2.9868982 0 693200 -2.9868982 -2.9868982 -3.9350397e-09 -2.166032e-06 -6.235169e-08 2.2165785e-06 -2.9868982 0 693216 -2.9868982 -2.9868982 3.665549e-07 -1.6782053e-06 3.764862e-06 -9.8699195e-07 -2.9868982 0 Loop time of 4.78158 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98683854842 -2.98689824585 -2.98689824585 Force two-norm initial, final = 0.0179026 1.48259e-08 Force max component initial, final = 0.015628 5.16186e-09 Final line search alpha, max atom move = 0.5 2.58093e-09 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6341 | 4.6341 | 4.6341 | 0.0 | 96.92 Neigh | 0.0064061 | 0.0064061 | 0.0064061 | 0.0 | 0.13 Comm | 0.036258 | 0.036258 | 0.036258 | 0.0 | 0.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.02 Other | | 0.1038 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693216 -2.9859097 -2.9859097 3.6019165 -2.5921397 3.4612098 9.9366794 -2.9859097 0 693300 -2.9859546 -2.9859546 -0.032908237 -0.0098708307 0.25176069 -0.34061457 -2.9859546 0 693400 -2.985955 -2.985955 -0.067501307 -0.034728227 -0.10083844 -0.066937254 -2.985955 0 693500 -2.985955 -2.985955 0.010621861 0.010507295 0.011271578 0.010086709 -2.985955 0 693600 -2.985955 -2.985955 0.00042468304 -0.00088416988 -0.00067000565 0.0028282246 -2.985955 0 693700 -2.985955 -2.985955 9.9997442e-06 0.00073905203 0.00091506501 -0.0016241178 -2.985955 0 693800 -2.985955 -2.985955 6.4413093e-06 -8.2170575e-06 -2.3465751e-05 5.1006737e-05 -2.985955 0 693900 -2.985955 -2.985955 1.7662644e-07 8.6556807e-07 1.1388255e-06 -1.4745143e-06 -2.985955 0 693920 -2.985955 -2.985955 -2.0294015e-07 -4.9128051e-07 -3.539282e-07 2.3638827e-07 -2.985955 0 Loop time of 4.65999 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9859096791 -2.98595503797 -2.98595503797 Force two-norm initial, final = 0.0153478 2.18934e-09 Force max component initial, final = 0.0136249 6.73837e-10 Final line search alpha, max atom move = 0.5 3.36919e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5194 | 4.5194 | 4.5194 | 0.0 | 96.98 Neigh | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 0.08 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 0.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1008 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52216 ave 52216 max 52216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52216 Ave neighs/atom = 450.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693920 -2.9851871 -2.9851871 2.8476167 -1.8037101 2.5430053 7.8035549 -2.9851871 0 694000 -2.9852146 -2.9852146 -0.068115503 0.14136014 -0.20998671 -0.13571994 -2.9852146 0 694100 -2.9852151 -2.9852151 0.075399942 0.11635706 0.023724554 0.086118216 -2.9852151 0 694200 -2.9852151 -2.9852151 -0.064400136 -0.074691475 -0.075620991 -0.042887942 -2.9852151 0 694300 -2.9852151 -2.9852151 -0.0030329908 -0.0032668925 -0.0027987298 -0.00303335 -2.9852151 0 694400 -2.9852151 -2.9852151 0.0007575483 0.0044663555 0.0022177529 -0.0044114635 -2.9852151 0 694500 -2.9852151 -2.9852151 1.1230461e-05 2.3628171e-06 5.4496153e-06 2.5878952e-05 -2.9852151 0 694600 -2.9852151 -2.9852151 -7.0090101e-06 -9.0991217e-06 -9.9452944e-06 -1.9826142e-06 -2.9852151 0 694624 -2.9852151 -2.9852151 4.2946637e-07 9.6480207e-07 1.0195112e-06 -6.9591415e-07 -2.9852151 0 Loop time of 4.74412 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98518711382 -2.98521512647 -2.98521512647 Force two-norm initial, final = 0.0119085 3.45651e-09 Force max component initial, final = 0.0107024 1.39844e-09 Final line search alpha, max atom move = 0.5 6.99221e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5995 | 4.5995 | 4.5995 | 0.0 | 96.95 Neigh | 0.0043998 | 0.0043998 | 0.0043998 | 0.0 | 0.09 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 0.76 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1033 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694624 -2.9847021 -2.9847021 2.0403408 -1.1443813 1.8465467 5.4188571 -2.9847021 0 694700 -2.9847149 -2.9847149 -0.22558214 -0.12751834 -0.13296223 -0.41626584 -2.9847149 0 694800 -2.9847152 -2.9847152 -0.0095013282 0.0083118247 0.0039233668 -0.040739176 -2.9847152 0 694900 -2.9847152 -2.9847152 0.0025641829 0.012329243 0.010204677 -0.014841372 -2.9847152 0 695000 -2.9847152 -2.9847152 -0.0050636497 -0.00083621354 -0.0080175535 -0.006337182 -2.9847152 0 695100 -2.9847152 -2.9847152 2.5551274e-05 0.00029345902 -0.00077591792 0.00055911272 -2.9847152 0 695200 -2.9847152 -2.9847152 6.3893537e-07 6.2443706e-07 5.0002615e-07 7.9234291e-07 -2.9847152 0 695300 -2.9847152 -2.9847152 1.5304017e-09 -1.0766761e-08 1.2345444e-08 3.0125224e-09 -2.9847152 0 695400 -2.9847152 -2.9847152 2.5098923e-09 3.4281163e-09 3.9503822e-09 1.5117819e-10 -2.9847152 0 695500 -2.9847152 -2.9847152 1.5950624e-09 3.5100202e-09 3.0008211e-09 -1.725654e-09 -2.9847152 0 695509 -2.9847152 -2.9847152 -2.4427532e-09 -2.1783619e-09 -2.9035097e-09 -2.246388e-09 -2.9847152 0 Loop time of 5.94817 on 1 procs for 885 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 = -2.98470210551 -2.98471524968 -2.98471524968 Force two-norm initial, final = 0.00825941 5.90573e-12 Force max component initial, final = 0.00743313 3.98322e-12 Final line search alpha, max atom move = 1 3.98322e-12 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7692 | 5.7692 | 5.7692 | 0.0 | 96.99 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.03 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 0.76 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.02 Other | | 0.1307 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 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 : 695509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695509 -2.98447 -2.98447 0.87995105 -0.68747473 0.78612841 2.5411995 -2.98447 0 695600 -2.9844729 -2.9844729 0.060444816 0.11493508 0.017380596 0.049018771 -2.9844729 0 695700 -2.984473 -2.984473 0.022610184 0.0024633075 0.041065082 0.024302162 -2.984473 0 695800 -2.984473 -2.984473 0.0084436639 0.012491241 -0.00042162899 0.013261379 -2.984473 0 695900 -2.984473 -2.984473 0.00039877623 -0.00058260825 0.00071716696 0.00106177 -2.984473 0 696000 -2.984473 -2.984473 -0.00095909434 -0.0025569221 -0.0022394734 0.0019191125 -2.984473 0 696100 -2.984473 -2.984473 -0.00015750249 3.886556e-06 -9.0442974e-05 -0.00038595104 -2.984473 0 696200 -2.984473 -2.984473 8.9437819e-05 0.00010400337 0.00015716173 7.1483582e-06 -2.984473 0 696213 -2.984473 -2.984473 -1.730519e-06 -6.6098935e-06 -1.8580758e-05 1.9999094e-05 -2.984473 0 Loop time of 4.69354 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98446997997 -2.9844730257 -2.9844730257 Force two-norm initial, final = 0.00389266 4.49891e-08 Force max component initial, final = 0.00348625 2.74363e-08 Final line search alpha, max atom move = 0.5 1.37181e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5574 | 4.5574 | 4.5574 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034229 | 0.034229 | 0.034229 | 0.0 | 0.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.02 Other | | 0.1011 | | | 2.15 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: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696213 -2.9844944 -2.9844944 -0.068434386 0.041628063 -0.056696966 -0.19023426 -2.9844944 0 696300 -2.9844945 -2.9844945 -0.0050818702 -0.0060450213 -0.0035328049 -0.0056677844 -2.9844945 0 696400 -2.9844945 -2.9844945 -3.8379978e-05 -0.00020102434 -4.1248777e-05 0.00012713318 -2.9844945 0 696500 -2.9844945 -2.9844945 0.00015009609 9.1840521e-05 0.00017674955 0.00018169818 -2.9844945 0 696600 -2.9844945 -2.9844945 9.5350796e-06 4.571897e-06 1.628705e-05 7.7462922e-06 -2.9844945 0 696700 -2.9844945 -2.9844945 -6.4333746e-08 -3.0841956e-06 5.5842377e-06 -2.6930433e-06 -2.9844945 0 696711 -2.9844945 -2.9844945 -7.0297519e-07 3.1767118e-06 -3.4768584e-06 -1.808779e-06 -2.9844945 0 Loop time of 3.40113 on 1 procs for 498 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 = -2.9844944494 -2.9844944646 -2.9844944646 Force two-norm initial, final = 0.000285925 7.11728e-09 Force max component initial, final = 0.000260996 4.77012e-09 Final line search alpha, max atom move = 1 4.77012e-09 Iterations, force evaluations = 498 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3009 | 3.3009 | 3.3009 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 0.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02 Other | | 0.07426 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696711 -2.9847743 -2.9847743 -1.0080412 0.73775075 -0.89163585 -2.8702386 -2.9847743 0 696800 -2.9847782 -2.9847782 -0.16969777 -0.19505823 -0.12007198 -0.19396309 -2.9847782 0 696900 -2.9847782 -2.9847782 -0.0045566085 -0.0042439806 -0.0022905998 -0.0071352451 -2.9847782 0 697000 -2.9847783 -2.9847783 -0.0069145758 -0.0078148845 -0.0061200849 -0.0068087579 -2.9847783 0 697100 -2.9847783 -2.9847783 -0.00032214238 -0.00057722029 -3.8525044e-05 -0.0003506818 -2.9847783 0 697200 -2.9847783 -2.9847783 -9.1322587e-05 -2.4173786e-05 -0.00019375303 -5.6040942e-05 -2.9847783 0 697300 -2.9847783 -2.9847783 3.7862844e-06 8.1248482e-06 -8.7543806e-06 1.1988386e-05 -2.9847783 0 697400 -2.9847783 -2.9847783 6.7985792e-06 1.5831875e-05 9.2412652e-07 3.639736e-06 -2.9847783 0 697415 -2.9847783 -2.9847783 1.8863601e-06 3.7735715e-07 3.3665418e-06 1.9151813e-06 -2.9847783 0 Loop time of 4.75756 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98477433684 -2.98477825037 -2.98477825037 Force two-norm initial, final = 0.00438042 7.69978e-09 Force max component initial, final = 0.00393786 4.61851e-09 Final line search alpha, max atom move = 0.5 2.30925e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6181 | 4.6181 | 4.6181 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697415 -2.985306 -2.985306 -2.0223729 1.1761589 -1.7622625 -5.481015 -2.985306 0 697500 -2.9853202 -2.9853202 -0.055366083 -0.12116575 -0.11090911 0.065976609 -2.9853202 0 697600 -2.9853203 -2.9853203 -0.018992251 -0.020713489 -0.029482133 -0.0067811312 -2.9853203 0 697700 -2.9853203 -2.9853203 -0.00084278536 -0.00061752403 -0.00013549005 -0.001775342 -2.9853203 0 697800 -2.9853203 -2.9853203 -7.7640727e-05 0.00033813171 -0.00010217881 -0.00046887508 -2.9853203 0 697900 -2.9853203 -2.9853203 1.5935141e-06 1.3159311e-06 2.4475196e-06 1.0170915e-06 -2.9853203 0 698000 -2.9853203 -2.9853203 -9.8225502e-08 -6.7405654e-08 -1.8644519e-08 -2.0862633e-07 -2.9853203 0 698100 -2.9853203 -2.9853203 -5.6942919e-10 -7.7518836e-10 -1.1552801e-09 2.2218093e-10 -2.9853203 0 698177 -2.9853203 -2.9853203 -6.1362139e-10 -3.1536932e-10 -2.1390253e-10 -1.3115923e-09 -2.9853203 0 Loop time of 4.96455 on 1 procs for 762 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 = -2.98530604365 -2.9853203476 -2.9853203476 Force two-norm initial, final = 0.00831544 1.88492e-12 Force max component initial, final = 0.00751925 1.79937e-12 Final line search alpha, max atom move = 1 1.79937e-12 Iterations, force evaluations = 762 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8161 | 4.8161 | 4.8161 | 0.0 | 97.01 Neigh | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.04 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 0.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.1081 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 698177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698177 -2.9860692 -2.9860692 -2.7865107 1.8156651 -2.5262572 -7.64894 -2.9860692 0 698200 -2.9860942 -2.9860942 -0.48695578 -0.2019703 0.089455188 -1.3483522 -2.9860942 0 698300 -2.9860978 -2.9860978 0.0056978186 0.027580837 0.14804261 -0.15852999 -2.9860978 0 698400 -2.9860982 -2.9860982 -0.0031619427 -0.0070978591 0.020066988 -0.022454957 -2.9860982 0 698500 -2.9860982 -2.9860982 0.0027969327 0.0067547443 0.0093847988 -0.007748745 -2.9860982 0 698600 -2.9860982 -2.9860982 0.0015900252 0.00088137827 0.00088266482 0.0030060325 -2.9860982 0 698700 -2.9860982 -2.9860982 -0.0003021151 -0.0002921998 -0.00025461242 -0.00035953308 -2.9860982 0 698800 -2.9860982 -2.9860982 3.9422499e-05 6.4986938e-05 4.685526e-05 6.4252981e-06 -2.9860982 0 698847 -2.9860982 -2.9860982 -7.6205306e-05 -0.00015123322 -0.00019070293 0.00011332023 -2.9860982 0 Loop time of 4.43748 on 1 procs for 670 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 = -2.98606922069 -2.98609820083 -2.98609820083 Force two-norm initial, final = 0.0116908 3.69071e-07 Force max component initial, final = 0.010492 2.61545e-07 Final line search alpha, max atom move = 1 2.61545e-07 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3019 | 4.3019 | 4.3019 | 0.0 | 96.95 Neigh | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.05 Comm | 0.033574 | 0.033574 | 0.033574 | 0.0 | 0.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.02 Other | | 0.09877 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 698847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698847 -2.987027 -2.987027 -3.4926163 2.3764921 -3.3478075 -9.5065336 -2.987027 0 698900 -2.9870683 -2.9870683 0.73874854 0.93558798 0.23422823 1.0464294 -2.9870683 0 699000 -2.9870716 -2.9870716 -0.17248319 0.010040868 -0.047856729 -0.47963372 -2.9870716 0 699100 -2.9870722 -2.9870722 0.0078850405 -0.056789053 0.027855206 0.052588968 -2.9870722 0 699200 -2.9870722 -2.9870722 0.0061618492 0.097940305 -0.02170759 -0.057747167 -2.9870722 0 699300 -2.9870723 -2.9870723 0.0023625234 -0.0024780134 0.0013346887 0.0082308948 -2.9870723 0 699400 -2.9870723 -2.9870723 5.6576643e-05 1.5184919e-05 0.00013585361 1.8691401e-05 -2.9870723 0 699500 -2.9870723 -2.9870723 -7.2097553e-06 -9.2352276e-06 9.1922967e-06 -2.1586335e-05 -2.9870723 0 699552 -2.9870723 -2.9870723 2.1110579e-07 3.4210566e-06 -1.2828816e-06 -1.5048576e-06 -2.9870723 0 Loop time of 4.74655 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98702698632 -2.98707225167 -2.98707225167 Force two-norm initial, final = 0.0146493 6.30177e-09 Force max component initial, final = 0.0130376 4.69027e-09 Final line search alpha, max atom move = 0.5 2.34513e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6044 | 4.6044 | 4.6044 | 0.0 | 97.01 Neigh | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.05 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 699552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699552 -2.9881124 -2.9881124 -3.8181797 3.0838485 -4.0685012 -10.469887 -2.9881124 0 699600 -2.9881643 -2.9881643 -0.5744628 -1.4481068 0.18042701 -0.45570858 -2.9881643 0 699700 -2.9881684 -2.9881684 -0.23988676 -0.52571596 0.13181688 -0.3257612 -2.9881684 0 699800 -2.988169 -2.988169 -0.077493853 -0.10629972 -0.010057592 -0.11612424 -2.988169 0 699900 -2.988169 -2.988169 -0.025027238 -0.017103142 -0.014547568 -0.043431002 -2.988169 0 700000 -2.9881691 -2.9881691 -0.014999548 -0.025900411 0.00051994204 -0.019618174 -2.9881691 0 700100 -2.9881691 -2.9881691 -0.013694734 -0.010169337 -0.0093226857 -0.02159218 -2.9881691 0 700200 -2.9881691 -2.9881691 -0.0055719175 -0.0021065981 -0.008337688 -0.0062714664 -2.9881691 0 700258 -2.9881691 -2.9881691 -1.440271e-06 2.2409153e-07 -4.4011232e-07 -4.1047922e-06 -2.9881691 0 Loop time of 4.6775 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98811241044 -2.98816906353 -2.98816906353 Force two-norm initial, final = 0.016468 4.8172e-07 Force max component initial, final = 0.0143555 9.05026e-08 Final line search alpha, max atom move = 0.5 4.52513e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5349 | 4.5349 | 4.5349 | 0.0 | 96.95 Neigh | 0.00528 | 0.00528 | 0.00528 | 0.0 | 0.11 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 0.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.101 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700258 -2.9892037 -2.9892037 -3.8518016 3.6863179 -4.7351643 -10.506559 -2.9892037 0 700300 -2.9892578 -2.9892578 -0.092367036 -0.2192121 -0.22269419 0.16480519 -2.9892578 0 700400 -2.9892601 -2.9892601 0.046201695 0.24640698 0.12745783 -0.23525972 -2.9892601 0 700500 -2.9892604 -2.9892604 0.0050342268 -0.014193041 -0.0062616731 0.035557394 -2.9892604 0 700600 -2.9892604 -2.9892604 0.0086016459 0.013124101 0.0030633191 0.0096175172 -2.9892604 0 700700 -2.9892604 -2.9892604 -0.0012683387 -0.0028380924 -0.003064434 0.0020975103 -2.9892604 0 700800 -2.9892604 -2.9892604 -2.9289067e-05 -4.2824156e-05 -4.2886738e-05 -2.1563056e-06 -2.9892604 0 700834 -2.9892604 -2.9892604 -5.4896701e-05 -2.6094375e-05 -2.4975851e-05 -0.00011361988 -2.9892604 0 Loop time of 3.9624 on 1 procs for 576 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 = -2.98920370303 -2.98926043015 -2.98926043015 Force two-norm initial, final = 0.0170603 1.67791e-07 Force max component initial, final = 0.0144022 1.55758e-07 Final line search alpha, max atom move = 1 1.55758e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8398 | 3.8398 | 3.8398 | 0.0 | 96.91 Neigh | 0.0060518 | 0.0060518 | 0.0060518 | 0.0 | 0.15 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 0.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.02 Other | | 0.08587 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700834 -2.9901095 -2.9901095 -3.1213445 4.429133 -5.1965376 -8.5966289 -2.9901095 0 700900 -2.9901473 -2.9901473 0.11351148 0.12837537 0.094509084 0.11765 -2.9901473 0 701000 -2.9901482 -2.9901482 0.036957335 0.060734913 0.0094068903 0.040730202 -2.9901482 0 701100 -2.9901482 -2.9901482 0.00046843139 0.00016512103 0.0010839706 0.00015620253 -2.9901482 0 701193 -2.9901482 -2.9901482 -2.2293429e-06 1.0074062e-05 -8.7105379e-06 -8.0515527e-06 -2.9901482 0 Loop time of 2.39082 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99010954748 -2.99014824604 -2.99014824604 Force two-norm initial, final = 0.015399 4.01038e-08 Force max component initial, final = 0.0117813 1.38001e-08 Final line search alpha, max atom move = 0.5 6.90005e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3175 | 2.3175 | 2.3175 | 0.0 | 96.94 Neigh | 0.0043046 | 0.0043046 | 0.0043046 | 0.0 | 0.18 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 0.73 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Other | | 0.05102 | | | 2.13 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: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701193 -2.9905627 -2.9905627 -1.3840537 5.0896468 -5.2851683 -3.9566396 -2.9905627 0 701200 -2.9905703 -2.9905703 0.55197457 0.021927724 1.1825524 0.45144356 -2.9905703 0 701300 -2.990573 -2.990573 -0.0088591485 -0.0035244502 -0.010343834 -0.012709162 -2.990573 0 701400 -2.990573 -2.990573 0.0039301057 0.011132657 0.0058852949 -0.005227635 -2.990573 0 701500 -2.990573 -2.990573 4.7595924e-06 1.2966885e-06 5.1236067e-06 7.858482e-06 -2.990573 0 701600 -2.990573 -2.990573 -8.9149441e-07 3.403861e-07 -2.0512003e-06 -9.63669e-07 -2.990573 0 701700 -2.990573 -2.990573 -1.98202e-07 -4.8190928e-07 3.5885544e-08 -1.4858225e-07 -2.990573 0 701701 -2.990573 -2.990573 8.0185591e-08 1.3613953e-07 2.9794347e-08 7.4622899e-08 -2.990573 0 Loop time of 3.42541 on 1 procs for 508 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 = -2.99056265865 -2.99057297961 -2.99057297961 Force two-norm initial, final = 0.0115358 4.34499e-10 Force max component initial, final = 0.00724165 1.86473e-10 Final line search alpha, max atom move = 1 1.86473e-10 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3255 | 3.3255 | 3.3255 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Other | | 0.07378 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701701 -2.9902832 -2.9902832 1.2131201 5.5050717 -4.9511349 3.0854234 -2.9902832 0 701800 -2.9902887 -2.9902887 -0.073457717 -0.079500954 -0.087164732 -0.053707465 -2.9902887 0 701900 -2.9902887 -2.9902887 -0.013717838 -0.020224931 -0.022806718 0.0018781359 -2.9902887 0 702000 -2.9902887 -2.9902887 -0.0010186391 -0.0030746086 -0.002551744 0.0025704352 -2.9902887 0 702100 -2.9902887 -2.9902887 4.3808022e-05 2.8219703e-05 1.6754469e-05 8.6449893e-05 -2.9902887 0 702200 -2.9902887 -2.9902887 -3.4179241e-06 -3.5243297e-06 -5.4497916e-07 -6.1844634e-06 -2.9902887 0 702300 -2.9902887 -2.9902887 8.8450111e-07 1.4392348e-06 4.1116979e-06 -2.8974293e-06 -2.9902887 0 702400 -2.9902887 -2.9902887 7.7637497e-09 4.10395e-09 5.2176688e-08 -3.2989389e-08 -2.9902887 0 702407 -2.9902887 -2.9902887 -1.1439423e-10 3.9127507e-10 -2.8834014e-10 -4.4611763e-10 -2.9902887 0 Loop time of 4.71872 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99028324894 -2.99028873473 -2.99028873473 Force two-norm initial, final = 0.0110426 3.9226e-11 Force max component initial, final = 0.00754231 1.14472e-11 Final line search alpha, max atom move = 0.5 5.72358e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5798 | 4.5798 | 4.5798 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 0.76 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.1022 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702407 -2.9891278 -2.9891278 4.165067 5.3812463 -4.210665 11.32462 -2.9891278 0 702500 -2.9891885 -2.9891885 -0.053861512 0.084233274 -0.052085359 -0.19373245 -2.9891885 0 702600 -2.9891886 -2.9891886 -0.0029457365 -0.0089994111 -0.0011659804 0.0013281818 -2.9891886 0 702700 -2.9891886 -2.9891886 5.0494513e-05 -0.00013044361 0.00010137239 0.00018055476 -2.9891886 0 702762 -2.9891886 -2.9891886 -1.5338777e-07 -1.700026e-07 -1.0704178e-07 -1.8311893e-07 -2.9891886 0 Loop time of 2.43893 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98912777817 -2.98918861687 -2.98918861687 Force two-norm initial, final = 0.0186582 1.01242e-08 Force max component initial, final = 0.0155165 2.33835e-09 Final line search alpha, max atom move = 0.5 1.16917e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3619 | 2.3619 | 2.3619 | 0.0 | 96.84 Neigh | 0.004607 | 0.004607 | 0.004607 | 0.0 | 0.19 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.77 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.05326 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702762 -2.9872095 -2.9872095 7.1050444 4.709261 -3.115346 19.721218 -2.9872095 0 702800 -2.9873724 -2.9873724 0.53535454 0.33877456 0.41986338 0.84742567 -2.9873724 0 702900 -2.9873802 -2.9873802 -0.16816719 -0.099836691 -0.19818623 -0.20647865 -2.9873802 0 703000 -2.9873807 -2.9873807 -0.0049365548 -0.064604758 -0.019527887 0.069322981 -2.9873807 0 703100 -2.9873809 -2.9873809 0.039026138 0.051070602 0.024556766 0.041451045 -2.9873809 0 703200 -2.9873809 -2.9873809 0.011328203 0.027140166 0.011515541 -0.0046710981 -2.9873809 0 703300 -2.9873809 -2.9873809 0.00067883585 0.0013955054 0.00044053389 0.00020046828 -2.9873809 0 703400 -2.9873809 -2.9873809 6.8007039e-05 5.9905243e-05 -2.4928665e-05 0.00016904454 -2.9873809 0 703466 -2.9873809 -2.9873809 -4.8062727e-06 4.9367227e-07 8.5375838e-07 -1.5766249e-05 -2.9873809 0 Loop time of 4.62699 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98720945602 -2.98738093699 -2.98738093699 Force two-norm initial, final = 0.029142 3.89901e-08 Force max component initial, final = 0.0270275 2.1605e-08 Final line search alpha, max atom move = 0.5 1.08025e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4844 | 4.4844 | 4.4844 | 0.0 | 96.92 Neigh | 0.0055952 | 0.0055952 | 0.0055952 | 0.0 | 0.12 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 0.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703466 -2.9848485 -2.9848485 9.1668618 3.5590465 -2.0437806 25.985319 -2.9848485 0 703500 -2.9851166 -2.9851166 0.94761678 -0.067579802 2.978669 -0.068238858 -2.9851166 0 703600 -2.985127 -2.985127 -0.011270961 -0.20721031 -0.17935363 0.35275106 -2.985127 0 703700 -2.9851271 -2.9851271 -0.00053959429 -0.0094759801 -0.0073339541 0.015191151 -2.9851271 0 703800 -2.9851272 -2.9851272 0.0055533613 0.002051119 -0.0072251793 0.021834144 -2.9851272 0 703900 -2.9851272 -2.9851272 0.0025536618 0.0039265704 0.0007335173 0.0030008978 -2.9851272 0 704000 -2.9851272 -2.9851272 -0.00074087709 -0.00046771302 -0.00085626305 -0.0008986552 -2.9851272 0 704100 -2.9851272 -2.9851272 4.3602366e-05 3.9327575e-05 7.5171581e-05 1.6307942e-05 -2.9851272 0 704180 -2.9851272 -2.9851272 -1.2276408e-07 8.1681528e-08 -1.6826125e-07 -2.8171252e-07 -2.9851272 0 Loop time of 4.75125 on 1 procs for 714 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98484849339 -2.98512715954 -2.98512715954 Force two-norm initial, final = 0.0374186 2.42621e-09 Force max component initial, final = 0.0356266 4.46013e-10 Final line search alpha, max atom move = 0.5 2.23007e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6032 | 4.6032 | 4.6032 | 0.0 | 96.88 Neigh | 0.0072398 | 0.0072398 | 0.0072398 | 0.0 | 0.15 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 704180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704180 -2.9823692 -2.9823692 10.065363 2.2234609 -1.1903418 29.162971 -2.9823692 0 704200 -2.9826731 -2.9826731 1.6490439 1.555325 2.3559183 1.0358883 -2.9826731 0 704300 -2.9827052 -2.9827052 0.18397422 -0.10013557 0.16176297 0.49029526 -2.9827052 0 704400 -2.9827056 -2.9827056 0.083764664 0.10400267 -0.0025593335 0.14985066 -2.9827056 0 704500 -2.9827057 -2.9827057 0.01175081 0.015726548 -0.0090244645 0.028550348 -2.9827057 0 704600 -2.9827057 -2.9827057 -0.0036005053 -0.0042299835 -0.0011662795 -0.0054052531 -2.9827057 0 704700 -2.9827057 -2.9827057 0.00037856306 0.0017946783 0.00036638146 -0.0010253705 -2.9827057 0 704800 -2.9827057 -2.9827057 0.0001739158 0.00010034656 0.00019011358 0.00023128726 -2.9827057 0 704886 -2.9827057 -2.9827057 -7.3789575e-08 1.0357986e-06 -9.7621211e-07 -2.8095521e-07 -2.9827057 0 Loop time of 4.65317 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98236916338 -2.98270568396 -2.98270568396 Force two-norm initial, final = 0.0416354 2.58746e-08 Force max component initial, final = 0.0400042 5.53729e-09 Final line search alpha, max atom move = 0.5 2.76865e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5058 | 4.5058 | 4.5058 | 0.0 | 96.83 Neigh | 0.0089309 | 0.0089309 | 0.0089309 | 0.0 | 0.19 Comm | 0.035547 | 0.035547 | 0.035547 | 0.0 | 0.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.02 Other | | 0.1021 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704886 -2.9799911 -2.9799911 10.003605 1.0146297 -0.59034735 29.586532 -2.9799911 0 704900 -2.9802794 -2.9802794 5.6404582 5.8891912 1.228745 9.8034384 -2.9802794 0 705000 -2.9803279 -2.9803279 -0.11699508 -0.19016058 -0.035751633 -0.12507303 -2.9803279 0 705100 -2.9803284 -2.9803284 0.034407059 0.07223181 -0.077723045 0.10871241 -2.9803284 0 705200 -2.9803286 -2.9803286 0.031222139 0.010491954 0.052576602 0.03059786 -2.9803286 0 705300 -2.9803286 -2.9803286 -0.0024632104 -0.0025003562 -0.0013608175 -0.0035284575 -2.9803286 0 705400 -2.9803286 -2.9803286 -0.00017960222 -0.00054267724 -0.00013745385 0.00014132444 -2.9803286 0 705472 -2.9803286 -2.9803286 4.4632359e-05 8.0015668e-05 3.6438094e-05 1.7443314e-05 -2.9803286 0 Loop time of 3.86636 on 1 procs for 586 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 = -2.97999105269 -2.98032857071 -2.98032857071 Force two-norm initial, final = 0.0421042 1.29487e-07 Force max component initial, final = 0.0406094 1.09907e-07 Final line search alpha, max atom move = 1 1.09907e-07 Iterations, force evaluations = 586 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7384 | 3.7384 | 3.7384 | 0.0 | 96.69 Neigh | 0.011262 | 0.011262 | 0.011262 | 0.0 | 0.29 Comm | 0.031699 | 0.031699 | 0.031699 | 0.0 | 0.82 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.02 Other | | 0.08429 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705472 -2.9778212 -2.9778212 9.2355725 -0.13811146 -0.24468334 28.089512 -2.9778212 0 705500 -2.9781047 -2.9781047 -1.8276653 -1.3711226 -1.7563718 -2.3555014 -2.9781047 0 705600 -2.978118 -2.978118 -0.10937075 -0.48045804 -0.2737831 0.4261289 -2.978118 0 705700 -2.9781206 -2.9781206 0.23509309 0.38438473 0.05289587 0.26799868 -2.9781206 0 705800 -2.978122 -2.978122 -0.045212499 0.10486902 -0.076555997 -0.16395052 -2.978122 0 705900 -2.9781229 -2.9781229 0.042057758 0.057899146 0.020066339 0.04820779 -2.9781229 0 706000 -2.9781229 -2.9781229 0.001542119 0.0024758847 0.0011660295 0.00098444271 -2.9781229 0 706100 -2.9781229 -2.9781229 0.00036631524 0.00053527677 0.00022712512 0.00033654383 -2.9781229 0 706153 -2.9781229 -2.9781229 -0.00014878252 -0.00015595916 -0.00012458739 -0.000165801 -2.9781229 0 Loop time of 4.70031 on 1 procs for 681 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 = -2.97782117117 -2.97812290967 -2.97812290967 Force two-norm initial, final = 0.0399343 3.69315e-07 Force max component initial, final = 0.0385784 2.27702e-07 Final line search alpha, max atom move = 1 2.27702e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.551 | 4.551 | 4.551 | 0.0 | 96.82 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 0.22 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 0.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706153 -2.9759046 -2.9759046 8.4217543 -0.56577204 -0.018418711 25.849454 -2.9759046 0 706200 -2.9761463 -2.9761463 0.51917254 0.51214698 1.73641 -0.69103932 -2.9761463 0 706300 -2.9761549 -2.9761549 0.0077984235 0.096512699 -0.048125682 -0.024991747 -2.9761549 0 706400 -2.9761557 -2.9761557 0.014017335 0.051373933 0.13920064 -0.14852257 -2.9761557 0 706500 -2.9761558 -2.9761558 0.0048083808 0.047561104 -0.01499787 -0.018138092 -2.9761558 0 706600 -2.9761558 -2.9761558 0.0055555057 0.0029320896 -0.00022244253 0.01395687 -2.9761558 0 706700 -2.9761558 -2.9761558 -0.00042280809 0.003649982 -0.0061993744 0.0012809682 -2.9761558 0 706800 -2.9761558 -2.9761558 -0.0002504928 -0.00021314293 -0.00039110725 -0.00014722823 -2.9761558 0 706900 -2.9761558 -2.9761558 -4.4356438e-05 -3.1022057e-05 -2.8528854e-05 -7.3518403e-05 -2.9761558 0 707000 -2.9761558 -2.9761558 -2.4071039e-05 -1.7121773e-05 -1.7245234e-05 -3.7846108e-05 -2.9761558 0 707100 -2.9761558 -2.9761558 -1.1876001e-05 -1.1719094e-05 -7.5437187e-06 -1.636519e-05 -2.9761558 0 707200 -2.9761558 -2.9761558 -2.4248366e-06 -1.3550101e-06 -2.9455658e-06 -2.973934e-06 -2.9761558 0 707208 -2.9761558 -2.9761558 2.2005128e-07 -1.257276e-08 4.7417826e-07 1.9854835e-07 -2.9761558 0 Loop time of 7.0416 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97590461032 -2.9761558157 -2.9761558157 Force two-norm initial, final = 0.0367213 8.8327e-10 Force max component initial, final = 0.0355231 6.51961e-10 Final line search alpha, max atom move = 0.5 3.25981e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8245 | 6.8245 | 6.8245 | 0.0 | 96.92 Neigh | 0.0074513 | 0.0074513 | 0.0074513 | 0.0 | 0.11 Comm | 0.052983 | 0.052983 | 0.052983 | 0.0 | 0.75 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.02 Other | | 0.1553 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 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 : 707208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707208 -2.9759294 -2.9759294 0.86691752 0.20675085 -0.31571159 2.7097133 -2.9759294 0 707300 -2.9759325 -2.9759325 -0.023871378 -0.0028988961 -0.014427659 -0.054287578 -2.9759325 0 707400 -2.9759325 -2.9759325 -0.00081992601 -0.00080025376 -0.00059220121 -0.0010673231 -2.9759325 0 707459 -2.9759325 -2.9759325 -1.2741337e-05 -2.5631338e-05 -1.9165801e-05 6.5731267e-06 -2.9759325 0 Loop time of 1.67235 on 1 procs for 251 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 = -2.97592936165 -2.97593250027 -2.97593250027 Force two-norm initial, final = 0.00388339 7.70765e-08 Force max component initial, final = 0.00372589 3.52456e-08 Final line search alpha, max atom move = 1 3.52456e-08 Iterations, force evaluations = 251 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.623 | 1.623 | 1.623 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 0.76 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Other | | 0.03644 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707459 -2.9740321 -2.9740321 7.2832025 -0.90913323 0.013298034 22.745443 -2.9740321 0 707500 -2.9742213 -2.9742213 -0.25693345 -0.12496536 -0.090700332 -0.55513465 -2.9742213 0 707600 -2.974228 -2.974228 -0.0097269006 0.052319116 -0.11663723 0.035137414 -2.974228 0 707700 -2.974228 -2.974228 0.0067258337 0.0040117372 0.014367491 0.0017982735 -2.974228 0 707800 -2.974228 -2.974228 -0.0012677293 -0.0021475553 -0.00024049825 -0.0014151344 -2.974228 0 707900 -2.974228 -2.974228 -0.00092149015 -0.0011701274 -0.00098864528 -0.0006056978 -2.974228 0 708000 -2.974228 -2.974228 1.033444e-07 2.8125438e-06 2.8382636e-06 -5.3407741e-06 -2.974228 0 708100 -2.974228 -2.974228 1.469219e-08 1.6327697e-09 -2.6989336e-09 4.5142733e-08 -2.974228 0 708162 -2.974228 -2.974228 1.3739522e-09 1.4517421e-09 1.3031117e-09 1.3670029e-09 -2.974228 0 Loop time of 4.62051 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97403211339 -2.97422803906 -2.97422803906 Force two-norm initial, final = 0.0323257 5.95036e-12 Force max component initial, final = 0.0312773 1.99745e-12 Final line search alpha, max atom move = 0.5 9.98726e-13 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4762 | 4.4762 | 4.4762 | 0.0 | 96.88 Neigh | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 0.15 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.1006 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708162 -2.972642 -2.972642 6.1550501 -1.0618753 0.071390845 19.455635 -2.972642 0 708200 -2.9727745 -2.9727745 -0.78090582 -0.68398124 -2.0603445 0.40160826 -2.9727745 0 708300 -2.9727844 -2.9727844 0.34885347 0.35904386 0.040952331 0.64656423 -2.9727844 0 708400 -2.9727863 -2.9727863 0.027508733 0.032884495 -0.02819345 0.077835156 -2.9727863 0 708500 -2.9727864 -2.9727864 -0.0010499414 -0.0033290731 -0.017339571 0.017518821 -2.9727864 0 708600 -2.9727864 -2.9727864 -0.023849338 0.0078474249 -0.080838586 0.0014431455 -2.9727864 0 708700 -2.9727864 -2.9727864 -0.00013139652 -4.6443711e-05 -0.00025139964 -9.6346207e-05 -2.9727864 0 708800 -2.9727864 -2.9727864 -0.00013638975 -5.7772317e-05 -6.7598047e-05 -0.0002837989 -2.9727864 0 708900 -2.9727864 -2.9727864 -1.8482784e-06 -1.3212851e-05 1.3000424e-06 6.3679737e-06 -2.9727864 0 709000 -2.9727864 -2.9727864 1.357208e-07 3.5034716e-08 6.9969583e-07 -3.2756814e-07 -2.9727864 0 709100 -2.9727864 -2.9727864 -7.4703063e-11 -1.5926825e-09 -1.6703464e-11 1.3852768e-09 -2.9727864 0 709200 -2.9727864 -2.9727864 -4.5390767e-12 5.1832081e-11 -1.0885897e-11 -5.4563414e-11 -2.9727864 0 709221 -2.9727864 -2.9727864 -1.9910561e-11 -3.8535071e-11 -1.233083e-10 1.0211169e-10 -2.9727864 0 Loop time of 7.0346 on 1 procs for 1059 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 = -2.9726420302 -2.97278641823 -2.97278641823 Force two-norm initial, final = 0.0276603 2.2804e-13 Force max component initial, final = 0.0267672 1.69716e-13 Final line search alpha, max atom move = 1 1.69716e-13 Iterations, force evaluations = 1059 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8193 | 6.8193 | 6.8193 | 0.0 | 96.94 Neigh | 0.006031 | 0.006031 | 0.006031 | 0.0 | 0.09 Comm | 0.053621 | 0.053621 | 0.053621 | 0.0 | 0.76 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.1542 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709221 -2.971497 -2.971497 5.0431843 -1.0806636 0.056760649 16.153456 -2.971497 0 709300 -2.9715951 -2.9715951 0.15755098 0.41940688 -0.37557403 0.42882009 -2.9715951 0 709400 -2.9715975 -2.9715975 0.043583252 -0.076638893 0.14589543 0.06149322 -2.9715975 0 709500 -2.9715976 -2.9715976 -0.017081525 0.002706495 -0.014782345 -0.039168726 -2.9715976 0 709600 -2.9715976 -2.9715976 0.0056950104 0.017291171 0.006553513 -0.006759653 -2.9715976 0 709700 -2.9715976 -2.9715976 0.0033554867 0.0055417229 -0.00025926058 0.0047839977 -2.9715976 0 709800 -2.9715976 -2.9715976 0.00026677154 0.00013866629 0.00015836314 0.00050328519 -2.9715976 0 709900 -2.9715976 -2.9715976 3.7414083e-05 -4.5506579e-06 5.0160475e-05 6.6632432e-05 -2.9715976 0 709942 -2.9715976 -2.9715976 2.5482997e-06 1.107571e-05 7.6282872e-06 -1.1059098e-05 -2.9715976 0 Loop time of 4.73346 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97149701628 -2.97159758727 -2.97159758727 Force two-norm initial, final = 0.0229765 4.40561e-08 Force max component initial, final = 0.022234 1.52513e-08 Final line search alpha, max atom move = 0.5 7.62564e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5871 | 4.5871 | 4.5871 | 0.0 | 96.91 Neigh | 0.0056572 | 0.0056572 | 0.0056572 | 0.0 | 0.12 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.1037 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709942 -2.9705841 -2.9705841 4.0197897 -1.0162876 0.15891275 12.916744 -2.9705841 0 710000 -2.9706453 -2.9706453 0.2441747 0.97852798 -0.20869822 -0.037305671 -2.9706453 0 710100 -2.970649 -2.970649 -0.12933413 -0.15269754 -0.35475279 0.11944794 -2.970649 0 710200 -2.9706493 -2.9706493 0.0054570207 -0.097574166 0.087427329 0.026517899 -2.9706493 0 710300 -2.9706494 -2.9706494 -0.02657773 0.0085543393 0.021353482 -0.10964101 -2.9706494 0 710400 -2.9706494 -2.9706494 -0.002950633 -0.001625768 -0.0019928716 -0.0052332592 -2.9706494 0 710500 -2.9706494 -2.9706494 -0.00022434177 -0.00011836459 -8.9653293e-05 -0.00046500742 -2.9706494 0 710600 -2.9706494 -2.9706494 -1.9527292e-05 -2.0333953e-05 -1.8054076e-05 -2.0193846e-05 -2.9706494 0 710646 -2.9706494 -2.9706494 3.0611916e-07 -3.5655765e-07 -3.0899748e-07 1.5839126e-06 -2.9706494 0 Loop time of 4.70773 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97058413022 -2.97064937455 -2.97064937455 Force two-norm initial, final = 0.018387 4.95459e-09 Force max component initial, final = 0.0177857 2.18098e-09 Final line search alpha, max atom move = 0.5 1.09049e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5649 | 4.5649 | 4.5649 | 0.0 | 96.97 Neigh | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.07 Comm | 0.035454 | 0.035454 | 0.035454 | 0.0 | 0.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.02 Other | | 0.1029 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710646 -2.9698906 -2.9698906 3.0172108 -0.82626807 0.074735554 9.8031649 -2.9698906 0 710700 -2.9699277 -2.9699277 -0.2541732 -0.43919936 -0.18758361 -0.13573661 -2.9699277 0 710800 -2.9699288 -2.9699288 -0.0037154596 -0.018340497 0.0030200764 0.0041740421 -2.9699288 0 710900 -2.9699288 -2.9699288 0.0031077025 -0.0055834227 0.0039330002 0.01097353 -2.9699288 0 711000 -2.9699288 -2.9699288 -5.0041976e-05 -2.8106009e-05 -4.5467328e-05 -7.6552589e-05 -2.9699288 0 711100 -2.9699288 -2.9699288 -0.0021070897 -0.00092412143 -0.0020767214 -0.0033204263 -2.9699288 0 711200 -2.9699288 -2.9699288 9.5678124e-05 0.00011094685 0.0001039488 7.213872e-05 -2.9699288 0 711300 -2.9699288 -2.9699288 -3.8512142e-05 -8.6878843e-05 -4.7688229e-05 1.9030645e-05 -2.9699288 0 711308 -2.9699288 -2.9699288 -5.5704286e-05 -5.4111406e-05 -6.3646522e-05 -4.935493e-05 -2.9699288 0 Loop time of 4.48276 on 1 procs for 662 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 = -2.96989061364 -2.96992877594 -2.96992877594 Force two-norm initial, final = 0.0139588 1.33946e-07 Force max component initial, final = 0.0135027 8.76845e-08 Final line search alpha, max atom move = 1 8.76845e-08 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3462 | 4.3462 | 4.3462 | 0.0 | 96.95 Neigh | 0.0039389 | 0.0039389 | 0.0039389 | 0.0 | 0.09 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 0.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.09808 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51896 ave 51896 max 51896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51896 Ave neighs/atom = 447.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711308 -2.9694065 -2.9694065 2.1755932 -0.51404156 0.14263332 6.8981877 -2.9694065 0 711400 -2.9694251 -2.9694251 -0.371242 -0.59196952 -0.52073515 -0.0010213276 -2.9694251 0 711500 -2.9694255 -2.9694255 -0.01384677 -0.033326594 0.0046754704 -0.012889186 -2.9694255 0 711600 -2.9694255 -2.9694255 3.8100829e-05 0.0097441715 -0.012100398 0.0024705289 -2.9694255 0 711700 -2.9694255 -2.9694255 0.00073204954 -0.00021547239 -0.00084738659 0.0032590076 -2.9694255 0 711800 -2.9694255 -2.9694255 0.0013338869 0.00059653689 0.00074430091 0.0026608229 -2.9694255 0 711900 -2.9694255 -2.9694255 0.0014177583 0.0010141782 0.001169705 0.0020693918 -2.9694255 0 712000 -2.9694255 -2.9694255 6.6401512e-05 8.0493166e-05 7.2526623e-05 4.6184745e-05 -2.9694255 0 712012 -2.9694255 -2.9694255 -1.2980371e-05 -3.3426049e-05 -3.0134548e-05 2.4619484e-05 -2.9694255 0 Loop time of 4.76054 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96940653278 -2.96942547171 -2.96942547171 Force two-norm initial, final = 0.00981122 8.75115e-08 Force max component initial, final = 0.00950374 4.60602e-08 Final line search alpha, max atom move = 0.5 2.30301e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6188 | 4.6188 | 4.6188 | 0.0 | 97.02 Neigh | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.04 Comm | 0.035519 | 0.035519 | 0.035519 | 0.0 | 0.75 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.1035 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51848 ave 51848 max 51848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51848 Ave neighs/atom = 446.966 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 : 712012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712012 -2.9691258 -2.9691258 1.1773459 -0.39266992 0.03050641 3.8942012 -2.9691258 0 712100 -2.9691321 -2.9691321 -0.00037231726 -0.012077293 0.0085936117 0.0023667295 -2.9691321 0 712200 -2.9691321 -2.9691321 0.0019206001 0.0011403049 0.0037858719 0.00083562339 -2.9691321 0 712300 -2.9691321 -2.9691321 -4.0717046e-05 -0.00013348564 9.6687736e-05 -8.535323e-05 -2.9691321 0 712366 -2.9691321 -2.9691321 1.6627544e-07 1.1628827e-07 -6.9284713e-06 7.3110093e-06 -2.9691321 0 Loop time of 2.34716 on 1 procs for 354 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96912577139 -2.9691320981 -2.9691320981 Force two-norm initial, final = 0.00555577 1.54416e-08 Force max component initial, final = 0.00536605 1.00743e-08 Final line search alpha, max atom move = 0.5 5.03715e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2764 | 2.2764 | 2.2764 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.79 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Other | | 0.05169 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51840 ave 51840 max 51840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51840 Ave neighs/atom = 446.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712366 -2.9690445 -2.9690445 0.24997547 -0.1548611 -0.15607317 1.0608607 -2.9690445 0 712400 -2.969045 -2.969045 0.04009926 -0.035791485 0.026288187 0.12980108 -2.969045 0 712500 -2.969045 -2.969045 -0.029062127 -0.045021034 -0.028533188 -0.01363216 -2.969045 0 712600 -2.969045 -2.969045 -0.00031673029 4.9341516e-05 0.0014902366 -0.0024897689 -2.969045 0 712700 -2.969045 -2.969045 1.0068243e-05 1.7243942e-05 1.1590248e-05 1.3705388e-06 -2.969045 0 712721 -2.969045 -2.969045 -2.7432594e-09 -6.5484719e-08 8.5731234e-08 -2.8476293e-08 -2.969045 0 Loop time of 2.33625 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96904447316 -2.96904500963 -2.96904500963 Force two-norm initial, final = 0.00154284 6.01566e-09 Force max component initial, final = 0.00146197 1.24248e-09 Final line search alpha, max atom move = 0.5 6.21238e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2681 | 2.2681 | 2.2681 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Other | | 0.05028 | | | 2.15 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: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 712721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712721 -2.9691609 -2.9691609 -0.41457569 0.17791216 0.045506887 -1.4671461 -2.9691609 0 712800 -2.9691619 -2.9691619 0.023031776 0.004891048 0.010433424 0.053770857 -2.9691619 0 712900 -2.9691619 -2.9691619 -0.0040769752 0.00024517921 -0.0016780072 -0.010798098 -2.9691619 0 713000 -2.9691619 -2.9691619 0.0019565454 -0.001373335 -0.00056667934 0.0078096505 -2.9691619 0 713075 -2.9691619 -2.9691619 5.7495858e-06 8.6700387e-06 5.9617982e-05 -5.1039264e-05 -2.9691619 0 Loop time of 2.30167 on 1 procs for 354 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96916093098 -2.96916188357 -2.96916188357 Force two-norm initial, final = 0.00210016 1.1626e-07 Force max component initial, final = 0.00202192 8.21585e-08 Final line search alpha, max atom move = 0.5 4.10792e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2341 | 2.2341 | 2.2341 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 0.76 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.02 Other | | 0.04974 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713075 -2.9694747 -2.9694747 -1.2584475 0.41066607 -0.033543278 -4.1524654 -2.9694747 0 713100 -2.969481 -2.969481 -0.69842125 -0.6996418 -0.62575989 -0.76986207 -2.969481 0 713200 -2.969482 -2.969482 0.013980231 -0.051999758 -0.044678262 0.13861871 -2.969482 0 713300 -2.9694821 -2.9694821 0.024346141 0.037574384 0.035751018 -0.0002869774 -2.9694821 0 713400 -2.9694821 -2.9694821 -0.010349708 -0.0050390287 -0.00035773513 -0.025652361 -2.9694821 0 713500 -2.9694821 -2.9694821 -0.0018444387 -0.0029486603 -0.0029703374 0.00038568181 -2.9694821 0 713600 -2.9694821 -2.9694821 4.2254797e-05 -6.0211134e-05 -0.00030810142 0.00049507694 -2.9694821 0 713700 -2.9694821 -2.9694821 0.000202201 0.00016754596 0.00015338872 0.00028566831 -2.9694821 0 713779 -2.9694821 -2.9694821 2.1289263e-06 3.3172362e-06 3.3794623e-06 -3.0991955e-07 -2.9694821 0 Loop time of 4.74106 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96947466244 -2.9694821058 -2.9694821058 Force two-norm initial, final = 0.00591848 1.05567e-08 Force max component initial, final = 0.00572242 4.65671e-09 Final line search alpha, max atom move = 0.5 2.32835e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6019 | 4.6019 | 4.6019 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 0.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1026 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713779 -2.9699926 -2.9699926 -2.0605009 0.54098346 -0.05731133 -6.6651748 -2.9699926 0 713800 -2.9700101 -2.9700101 0.16436027 0.19669694 0.026448401 0.26993547 -2.9700101 0 713900 -2.9700125 -2.9700125 0.02432086 0.072565893 0.010820462 -0.010423773 -2.9700125 0 714000 -2.9700125 -2.9700125 -0.0015215723 -0.002742705 -0.002137731 0.00031571917 -2.9700125 0 714100 -2.9700125 -2.9700125 1.2240153e-05 4.3156337e-05 2.5467289e-05 -3.1903167e-05 -2.9700125 0 714138 -2.9700125 -2.9700125 8.5784111e-09 -4.5857415e-08 1.2106621e-07 -4.947356e-08 -2.9700125 0 Loop time of 2.40994 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.96999262571 -2.9700125014 -2.9700125014 Force two-norm initial, final = 0.00949198 9.609e-09 Force max component initial, final = 0.00918413 1.97067e-09 Final line search alpha, max atom move = 0.5 9.85333e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3369 | 2.3369 | 2.3369 | 0.0 | 96.97 Neigh | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.07 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Other | | 0.05259 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 714138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714138 -2.970723 -2.970723 -2.8798036 0.74009186 -0.09253362 -9.2869691 -2.970723 0 714200 -2.970761 -2.970761 0.30249661 -0.48175787 0.57033516 0.81891253 -2.970761 0 714300 -2.9707617 -2.9707617 0.0077859453 0.0043513653 -0.010011737 0.029018207 -2.9707617 0 714400 -2.9707618 -2.9707618 0.0018122197 0.0046421488 0.0013414094 -0.00054689922 -2.9707618 0 714500 -2.9707618 -2.9707618 -1.4119306e-06 0.00011445925 -0.00011316364 -5.5313976e-06 -2.9707618 0 714600 -2.9707618 -2.9707618 4.1333782e-06 -2.2256655e-05 2.1867506e-05 1.2789284e-05 -2.9707618 0 714700 -2.9707618 -2.9707618 2.4219235e-06 1.0051007e-05 2.4429293e-07 -3.0295293e-06 -2.9707618 0 714800 -2.9707618 -2.9707618 8.837878e-07 -5.6720878e-07 2.754526e-07 2.9431196e-06 -2.9707618 0 714842 -2.9707618 -2.9707618 2.3441434e-07 1.3980407e-06 -1.189517e-06 4.9471931e-07 -2.9707618 0 Loop time of 4.69218 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97072298919 -2.97076175379 -2.97076175379 Force two-norm initial, final = 0.0132171 2.99432e-09 Force max component initial, final = 0.0127944 1.92552e-09 Final line search alpha, max atom move = 0.5 9.62762e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5517 | 4.5517 | 4.5517 | 0.0 | 97.01 Neigh | 0.002599 | 0.002599 | 0.002599 | 0.0 | 0.06 Comm | 0.03516 | 0.03516 | 0.03516 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.1018 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 714842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714842 -2.9716757 -2.9716757 -3.7204995 0.80802295 -0.16024629 -11.809275 -2.9716757 0 714900 -2.9717387 -2.9717387 0.13503215 0.23960972 -0.061088488 0.22657523 -2.9717387 0 715000 -2.9717397 -2.9717397 0.0041716589 0.0051930041 -0.014405118 0.021727091 -2.9717397 0 715100 -2.9717397 -2.9717397 -0.00039846091 -2.5825813e-06 -0.00062099588 -0.00057180427 -2.9717397 0 715159 -2.9717397 -2.9717397 -0.00021996339 -0.0002717305 -0.00020716694 -0.00018099273 -2.9717397 0 Loop time of 2.11816 on 1 procs for 317 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 = -2.9716757151 -2.97173974564 -2.97173974564 Force two-norm initial, final = 0.016796 6.29827e-07 Force max component initial, final = 0.0162653 3.74131e-07 Final line search alpha, max atom move = 1 3.74131e-07 Iterations, force evaluations = 317 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0531 | 2.0531 | 2.0531 | 0.0 | 96.93 Neigh | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.08 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 0.76 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Other | | 0.04693 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 715159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715159 -2.9728639 -2.9728639 -4.478011 0.89332968 -0.050790772 -14.276572 -2.9728639 0 715200 -2.9729549 -2.9729549 -0.3157949 -0.41335876 0.015205621 -0.54923157 -2.9729549 0 715300 -2.9729595 -2.9729595 0.089959921 0.14271081 0.1388792 -0.011710244 -2.9729595 0 715400 -2.9729596 -2.9729596 -0.00034698844 0.03247465 -0.069527165 0.03601155 -2.9729596 0 715500 -2.9729596 -2.9729596 -0.02073412 -0.029661271 -0.0085986992 -0.023942389 -2.9729596 0 715600 -2.9729596 -2.9729596 -8.4771781e-05 0.00017844514 3.3077878e-05 -0.00046583836 -2.9729596 0 715700 -2.9729596 -2.9729596 1.0209006e-05 0.00015323592 5.5761234e-05 -0.00017837014 -2.9729596 0 715800 -2.9729596 -2.9729596 9.5233647e-07 -8.7382927e-07 -4.697491e-08 3.7778136e-06 -2.9729596 0 715861 -2.9729596 -2.9729596 -4.0272468e-07 -4.3565995e-07 -3.3901084e-07 -4.3350326e-07 -2.9729596 0 Loop time of 4.62513 on 1 procs for 702 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 = -2.97286388171 -2.97295962026 -2.97295962026 Force two-norm initial, final = 0.020299 1.72767e-09 Force max component initial, final = 0.0196572 5.99593e-10 Final line search alpha, max atom move = 1 5.99593e-10 Iterations, force evaluations = 702 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4864 | 4.4864 | 4.4864 | 0.0 | 97.00 Neigh | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.04 Comm | 0.035297 | 0.035297 | 0.035297 | 0.0 | 0.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.1007 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 715861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715861 -2.9743012 -2.9743012 -5.2756143 0.8850333 -0.039026055 -16.67285 -2.9743012 0 715900 -2.9744282 -2.9744282 -0.29368027 -0.026755822 -0.43946064 -0.41482435 -2.9744282 0 716000 -2.9744344 -2.9744344 -0.078121261 0.062273339 -0.25090284 -0.045734282 -2.9744344 0 716100 -2.9744347 -2.9744347 -0.029314602 -0.048583118 -0.12819787 0.088837179 -2.9744347 0 716200 -2.9744349 -2.9744349 0.023237464 -0.0050953218 0.0318154 0.042992313 -2.9744349 0 716300 -2.9744349 -2.9744349 -0.0015927864 -0.001828008 -0.0064361719 0.0034858208 -2.9744349 0 716400 -2.9744349 -2.9744349 0.00023666916 0.00015600857 0.00084260034 -0.00028860142 -2.9744349 0 716500 -2.9744349 -2.9744349 -0.00026216596 -0.00018741529 -0.00032476497 -0.00027431762 -2.9744349 0 716565 -2.9744349 -2.9744349 2.4268966e-06 -1.4193547e-07 -1.0951356e-06 8.5177609e-06 -2.9744349 0 Loop time of 4.69393 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97430118924 -2.9744348732 -2.9744348732 Force two-norm initial, final = 0.0236996 1.5001e-08 Force max component initial, final = 0.0229476 1.17234e-08 Final line search alpha, max atom move = 0.5 5.86171e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5502 | 4.5502 | 4.5502 | 0.0 | 96.94 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.08 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 0.77 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.1033 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716565 -2.9759964 -2.9759964 -6.1144701 0.66988009 -0.020655649 -18.992635 -2.9759964 0 716600 -2.9761627 -2.9761627 -0.07041119 0.2897663 -0.020530781 -0.48046909 -2.9761627 0 716700 -2.9761703 -2.9761703 0.19125426 0.34975861 -0.020219883 0.24422404 -2.9761703 0 716800 -2.9761721 -2.9761721 0.16246915 0.31079713 0.25971203 -0.0831017 -2.9761721 0 716900 -2.9761731 -2.9761731 0.030713706 -0.14295951 0.037162687 0.19793794 -2.9761731 0 717000 -2.9761738 -2.9761738 0.013132475 0.066048932 -0.054739175 0.028087669 -2.9761738 0 717100 -2.9761738 -2.9761738 -0.0044252068 -0.013245407 0.0065808886 -0.0066111023 -2.9761738 0 717200 -2.9761738 -2.9761738 -0.0053028821 -0.0029079062 -0.0074577727 -0.0055429674 -2.9761738 0 717216 -2.9761738 -2.9761738 0.00081803204 0.00046141131 0.0017955109 0.00019717387 -2.9761738 0 Loop time of 4.5872 on 1 procs for 651 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 = -2.97599636649 -2.9761737948 -2.9761737948 Force two-norm initial, final = 0.0269816 2.72266e-06 Force max component initial, final = 0.0261285 2.46897e-06 Final line search alpha, max atom move = 1 2.46897e-06 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4491 | 4.4491 | 4.4491 | 0.0 | 96.99 Neigh | 0.003917 | 0.003917 | 0.003917 | 0.0 | 0.09 Comm | 0.033828 | 0.033828 | 0.033828 | 0.0 | 0.74 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.09947 | | | 2.17 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: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717216 -2.9779516 -2.9779516 -6.8749615 0.35823993 0.081114594 -21.064239 -2.9779516 0 717300 -2.9781744 -2.9781744 0.06349715 0.030962516 0.15388297 0.0056459632 -2.9781744 0 717400 -2.9781757 -2.9781757 0.0039264019 0.10615286 -0.031376777 -0.062996881 -2.9781757 0 717500 -2.9781757 -2.9781757 -0.0023651218 -0.0049198474 0.0030625159 -0.0052380337 -2.9781757 0 717571 -2.9781757 -2.9781757 4.1565477e-08 -8.4368609e-06 6.1625508e-06 2.3990065e-06 -2.9781757 0 Loop time of 2.29766 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97795163248 -2.97817571671 -2.97817571671 Force two-norm initial, final = 0.0299204 1.70303e-07 Force max component initial, final = 0.0289633 3.19238e-08 Final line search alpha, max atom move = 0.5 1.59619e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2244 | 2.2244 | 2.2244 | 0.0 | 96.81 Neigh | 0.0048418 | 0.0048418 | 0.0048418 | 0.0 | 0.21 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.77 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.0503 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717571 -2.9801532 -2.9801532 -7.5783682 -0.19591883 0.22809281 -22.767279 -2.9801532 0 717600 -2.9803915 -2.9803915 -0.51900371 -1.4074103 -0.84705125 0.6974504 -2.9803915 0 717700 -2.9804164 -2.9804164 0.0031036967 0.58700174 0.56988424 -1.1475749 -2.9804164 0 717800 -2.9804203 -2.9804203 -0.15643972 -0.18613004 -0.14087476 -0.14231437 -2.9804203 0 717900 -2.9804205 -2.9804205 0.011481009 -0.062086644 -0.037668111 0.13419778 -2.9804205 0 718000 -2.9804206 -2.9804206 -0.066587564 0.020771372 -0.073518092 -0.14701597 -2.9804206 0 718100 -2.9804206 -2.9804206 0.0080417516 0.0053624735 0.0073931825 0.011369599 -2.9804206 0 718200 -2.9804206 -2.9804206 -5.2710376e-05 -0.00018394862 7.5486219e-05 -4.9668724e-05 -2.9804206 0 718300 -2.9804206 -2.9804206 -6.7923333e-05 -2.9236404e-05 -0.00026313454 8.8600949e-05 -2.9804206 0 718400 -2.9804206 -2.9804206 -1.0173031e-06 -5.5386452e-07 -1.8320393e-06 -6.6600544e-07 -2.9804206 0 718500 -2.9804206 -2.9804206 -2.9086244e-08 5.369186e-08 -7.9621358e-08 -6.1329233e-08 -2.9804206 0 718600 -2.9804206 -2.9804206 -1.6779173e-10 -6.3723851e-11 9.9786809e-11 -5.3943815e-10 -2.9804206 0 718685 -2.9804206 -2.9804206 -9.4855639e-11 -1.455348e-10 -9.3186958e-11 -4.5845157e-11 -2.9804206 0 Loop time of 7.48204 on 1 procs for 1114 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 = -2.9801531846 -2.98042063007 -2.98042063007 Force two-norm initial, final = 0.0323477 2.52687e-13 Force max component initial, final = 0.031287 1.99851e-13 Final line search alpha, max atom move = 1 1.99851e-13 Iterations, force evaluations = 1114 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2527 | 7.2527 | 7.2527 | 0.0 | 96.93 Neigh | 0.0069606 | 0.0069606 | 0.0069606 | 0.0 | 0.09 Comm | 0.056894 | 0.056894 | 0.056894 | 0.0 | 0.76 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.1641 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718685 -2.9825473 -2.9825473 -7.9457315 -0.86027685 0.64760064 -23.624518 -2.9825473 0 718700 -2.9827679 -2.9827679 -0.58628406 1.5983432 0.7430754 -4.1002708 -2.9827679 0 718800 -2.9828438 -2.9828438 0.038180221 -0.12847304 0.28583265 -0.042818941 -2.9828438 0 718900 -2.9828439 -2.9828439 0.0087253148 -0.015805259 0.01746535 0.024515853 -2.9828439 0 719000 -2.9828439 -2.9828439 -0.00084787146 0.0020866869 -0.0026951983 -0.001935103 -2.9828439 0 719081 -2.9828439 -2.9828439 -2.5111971e-05 -0.00010128687 -0.00046408817 0.00049003913 -2.9828439 0 Loop time of 2.64823 on 1 procs for 396 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 = -2.98254726512 -2.98284394173 -2.98284394173 Force two-norm initial, final = 0.0336196 1.49438e-06 Force max component initial, final = 0.032445 6.73047e-07 Final line search alpha, max atom move = 1 6.73047e-07 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5599 | 2.5599 | 2.5599 | 0.0 | 96.66 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 0.39 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 0.77 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.02 Other | | 0.05716 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719081 -2.9850223 -2.9850223 -8.0675886 -1.8714605 1.1092336 -23.440539 -2.9850223 0 719100 -2.9852742 -2.9852742 0.25012213 1.1979569 -1.3069248 0.85933435 -2.9852742 0 719200 -2.9853201 -2.9853201 -0.1784224 -0.10846457 -0.29556949 -0.13123314 -2.9853201 0 719300 -2.985321 -2.985321 -0.093158462 -0.17009731 0.069109595 -0.17848767 -2.985321 0 719400 -2.9853213 -2.9853213 -0.018037751 -0.0143138 -0.011414616 -0.028384838 -2.9853213 0 719500 -2.9853215 -2.9853215 -0.018226662 -0.010556742 0.010737112 -0.054860356 -2.9853215 0 719600 -2.9853215 -2.9853215 0.00078952121 -0.0071621672 -0.0004294249 0.0099601558 -2.9853215 0 719700 -2.9853215 -2.9853215 0.0002518864 0.00012501529 0.0012475164 -0.00061687248 -2.9853215 0 719723 -2.9853215 -2.9853215 -7.9144662e-05 0.00033800561 -0.00028256835 -0.00029287124 -2.9853215 0 Loop time of 4.28853 on 1 procs for 642 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 = -2.98502225346 -2.98532146222 -2.98532146222 Force two-norm initial, final = 0.0334767 7.73388e-07 Force max component initial, final = 0.0321722 4.63578e-07 Final line search alpha, max atom move = 1 4.63578e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1545 | 4.1545 | 4.1545 | 0.0 | 96.87 Neigh | 0.0072844 | 0.0072844 | 0.0072844 | 0.0 | 0.17 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 0.76 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.02 Other | | 0.09351 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719723 -2.9873887 -2.9873887 -7.5815692 -2.980824 1.8171413 -21.581025 -2.9873887 0 719800 -2.9876266 -2.9876266 1.2986694 0.37586356 1.7421595 1.7779852 -2.9876266 0 719900 -2.98764 -2.98764 -0.14591767 -0.19525558 0.13626336 -0.37876078 -2.98764 0 720000 -2.9876421 -2.9876421 -0.027252936 0.033976638 -0.22570965 0.1099742 -2.9876421 0 720100 -2.987643 -2.987643 0.023237082 -0.050308987 0.016756498 0.10326373 -2.987643 0 720200 -2.987643 -2.987643 -0.0084081629 -0.0065527952 -0.025569627 0.0068979337 -2.987643 0 720300 -2.987643 -2.987643 -0.01121128 -0.018293506 -0.0097438455 -0.0055964879 -2.987643 0 720400 -2.987643 -2.987643 -0.0019024238 -0.0030508108 -0.00061370577 -0.0020427547 -2.987643 0 720500 -2.987643 -2.987643 1.9001128e-06 5.277853e-06 3.9982495e-06 -3.5757641e-06 -2.987643 0 720600 -2.987643 -2.987643 -8.1677456e-06 -9.3318643e-06 -1.5456615e-05 2.8524221e-07 -2.987643 0 720700 -2.987643 -2.987643 2.8569026e-09 3.1197039e-09 3.7078335e-09 1.7431705e-09 -2.987643 0 720750 -2.987643 -2.987643 -3.3243145e-10 -1.4871307e-10 -2.6386335e-10 -5.8471792e-10 -2.987643 0 Loop time of 6.82204 on 1 procs for 1027 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 = -2.98738872372 -2.98764300693 -2.98764300693 Force two-norm initial, final = 0.0310844 9.36021e-13 Force max component initial, final = 0.0296019 8.02129e-13 Final line search alpha, max atom move = 1 8.02129e-13 Iterations, force evaluations = 1027 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6119 | 6.6119 | 6.6119 | 0.0 | 96.92 Neigh | 0.0074749 | 0.0074749 | 0.0074749 | 0.0 | 0.11 Comm | 0.051556 | 0.051556 | 0.051556 | 0.0 | 0.76 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.02 Other | | 0.1499 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 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 : 720750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720750 -2.989363 -2.989363 -6.378322 -4.2512926 2.7922217 -17.675895 -2.989363 0 720800 -2.9895143 -2.9895143 0.82399345 0.62292686 0.28729753 1.5617559 -2.9895143 0 720900 -2.9895278 -2.9895278 -0.3903036 -0.95491436 -0.066352753 -0.14964368 -2.9895278 0 721000 -2.9895299 -2.9895299 -0.13452139 -0.28119144 -0.064674638 -0.057698081 -2.9895299 0 721100 -2.9895301 -2.9895301 0.0049898338 -0.098635809 0.035759709 0.077845602 -2.9895301 0 721200 -2.9895302 -2.9895302 0.0052135129 0.0014109656 0.018942019 -0.0047124462 -2.9895302 0 721300 -2.9895302 -2.9895302 -0.0017527398 -0.0034763431 -0.002144443 0.00036256679 -2.9895302 0 721400 -2.9895302 -2.9895302 0.00035912791 0.00053108749 0.00028524857 0.00026104766 -2.9895302 0 721454 -2.9895302 -2.9895302 3.7391188e-06 -1.5861265e-05 -2.0770968e-05 4.7849589e-05 -2.9895302 0 Loop time of 4.84662 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98936298442 -2.98953022183 -2.98953022183 Force two-norm initial, final = 0.0260975 8.95892e-08 Force max component initial, final = 0.0242324 6.56059e-08 Final line search alpha, max atom move = 0.5 3.2803e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6983 | 4.6983 | 4.6983 | 0.0 | 96.94 Neigh | 0.0059383 | 0.0059383 | 0.0059383 | 0.0 | 0.12 Comm | 0.036619 | 0.036619 | 0.036619 | 0.0 | 0.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1049 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721454 -2.9906513 -2.9906513 -4.202197 -5.3091715 4.0244932 -11.321913 -2.9906513 0 721500 -2.9907119 -2.9907119 -0.26958626 -0.3075258 -1.2778279 0.77659491 -2.9907119 0 721600 -2.9907178 -2.9907178 0.4405651 0.49710676 0.10808338 0.71650516 -2.9907178 0 721700 -2.990719 -2.990719 -0.13386783 -0.19589794 -0.16321433 -0.042491207 -2.990719 0 721800 -2.9907191 -2.9907191 -0.064056203 -0.10399215 -0.065848447 -0.022328008 -2.9907191 0 721900 -2.9907192 -2.9907192 0.0041513099 0.0016886292 0.015640506 -0.0048752051 -2.9907192 0 722000 -2.9907192 -2.9907192 -0.0017685826 -0.0053016507 -0.0014238678 0.0014197708 -2.9907192 0 722100 -2.9907192 -2.9907192 0.00024296476 0.00028529475 0.00071073327 -0.00026713373 -2.9907192 0 722200 -2.9907192 -2.9907192 -0.00011413537 1.6664318e-05 -0.00016231174 -0.00019675867 -2.9907192 0 722300 -2.9907192 -2.9907192 5.2557363e-06 8.4645564e-05 -9.0622572e-05 2.1744217e-05 -2.9907192 0 722400 -2.9907192 -2.9907192 3.7140379e-06 9.9999053e-06 -7.0891255e-08 1.2130997e-06 -2.9907192 0 722500 -2.9907192 -2.9907192 -2.1062544e-06 1.0650599e-06 -3.9286304e-06 -3.4551926e-06 -2.9907192 0 722600 -2.9907192 -2.9907192 4.2671217e-08 -4.5638114e-08 1.8131452e-07 -7.6627573e-09 -2.9907192 0 722700 -2.9907192 -2.9907192 1.1839613e-08 3.1187451e-08 1.6949308e-08 -1.2617921e-08 -2.9907192 0 722800 -2.9907192 -2.9907192 1.4919286e-08 -4.3185558e-08 5.2485303e-08 3.5458114e-08 -2.9907192 0 722900 -2.9907192 -2.9907192 -3.8589149e-09 -3.8303452e-09 -4.2656122e-09 -3.4807874e-09 -2.9907192 0 722937 -2.9907192 -2.9907192 -6.2168991e-10 -5.233196e-10 -5.2664312e-09 3.924681e-09 -2.9907192 0 Loop time of 9.92914 on 1 procs for 1483 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 = -2.99065127715 -2.99071916979 -2.99071916979 Force two-norm initial, final = 0.0185164 1.15239e-11 Force max component initial, final = 0.0155151 7.21346e-12 Final line search alpha, max atom move = 1 7.21346e-12 Iterations, force evaluations = 1483 2959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6279 | 9.6279 | 9.6279 | 0.0 | 96.97 Neigh | 0.0088573 | 0.0088573 | 0.0088573 | 0.0 | 0.09 Comm | 0.074544 | 0.074544 | 0.074544 | 0.0 | 0.75 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.02 Other | | 0.2159 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 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 : 722937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722937 -2.991086 -2.991086 -1.462773 -5.9522648 5.2350971 -3.6711512 -2.991086 0 723000 -2.9910944 -2.9910944 -0.01925805 0.01921868 0.003158427 -0.080151256 -2.9910944 0 723100 -2.9910944 -2.9910944 0.0098505195 0.0020670589 0.0087460565 0.018738443 -2.9910944 0 723200 -2.9910944 -2.9910944 -0.00019599745 -3.0809898e-05 -0.00016139427 -0.0003957882 -2.9910944 0 723290 -2.9910944 -2.9910944 -1.7367061e-07 8.1445547e-07 7.531024e-07 -2.0885697e-06 -2.9910944 0 Loop time of 2.2914 on 1 procs for 353 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99108596824 -2.99109443615 -2.99109443615 Force two-norm initial, final = 0.0120489 7.60521e-09 Force max component initial, final = 0.00815457 2.86139e-09 Final line search alpha, max atom move = 0.5 1.43069e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2255 | 2.2255 | 2.2255 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016646 | 0.016646 | 0.016646 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.02 Other | | 0.04886 | | | 2.13 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723290 -2.9907429 -2.9907429 1.3549713 -5.5519704 6.0657106 3.5511738 -2.9907429 0 723300 -2.9907497 -2.9907497 -0.26544511 -0.069654684 -0.74466934 0.017988689 -2.9907497 0 723400 -2.9907509 -2.9907509 -0.013492938 -0.0081578342 -0.012663973 -0.019657006 -2.9907509 0 723500 -2.9907509 -2.9907509 -0.0045403057 -0.0039032647 0.0032987416 -0.013016394 -2.9907509 0 723600 -2.9907509 -2.9907509 8.2293255e-06 6.9078176e-05 -2.7390473e-07 -4.4116294e-05 -2.9907509 0 723645 -2.9907509 -2.9907509 -5.8906168e-08 -1.5752754e-07 -2.1309397e-08 2.1184307e-09 -2.9907509 0 Loop time of 2.35405 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9907428529 -2.99075086293 -2.99075086293 Force two-norm initial, final = 0.0123462 2.05517e-08 Force max component initial, final = 0.00830929 3.70177e-09 Final line search alpha, max atom move = 0.5 1.85088e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 0.75 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Other | | 0.05175 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723645 -2.9898946 -2.9898946 3.1853333 -4.9797957 6.0612176 8.474578 -2.9898946 0 723700 -2.9899287 -2.9899287 -0.15331875 -0.19128533 -0.060650866 -0.20802004 -2.9899287 0 723800 -2.98993 -2.98993 -0.027963574 -0.071760366 0.022340774 -0.03447113 -2.98993 0 723900 -2.98993 -2.98993 -0.0052764974 -0.025335091 0.00045296706 0.0090526315 -2.98993 0 724000 -2.98993 -2.98993 -1.7211916e-07 -4.4966985e-07 2.8042958e-06 -2.8709835e-06 -2.98993 0 Loop time of 2.29973 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98989459326 -2.98992996919 -2.98992996919 Force two-norm initial, final = 0.0161583 3.51482e-07 Force max component initial, final = 0.01161 6.48406e-08 Final line search alpha, max atom move = 0.5 3.24203e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2281 | 2.2281 | 2.2281 | 0.0 | 96.89 Neigh | 0.0039618 | 0.0039618 | 0.0039618 | 0.0 | 0.17 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.78 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Other | | 0.04932 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724000 -2.9888394 -2.9888394 4.0495708 -4.3178744 5.6267542 10.839833 -2.9888394 0 724100 -2.9888931 -2.9888931 -0.2235827 0.10790551 -0.58994374 -0.18870987 -2.9888931 0 724200 -2.988894 -2.988894 -0.035339894 -0.014406918 -0.040823789 -0.050788975 -2.988894 0 724300 -2.988894 -2.988894 -0.036232591 -0.034591982 -0.015499717 -0.058606075 -2.988894 0 724400 -2.988894 -2.988894 -0.0071193874 -0.0055268412 -0.011923463 -0.0039078584 -2.988894 0 724500 -2.988894 -2.988894 -0.0022535522 -0.0018426823 -0.0028772092 -0.0020407653 -2.988894 0 724600 -2.988894 -2.988894 -0.00019188841 -0.00014824125 -0.00032788801 -9.9535958e-05 -2.988894 0 724700 -2.988894 -2.988894 3.5381194e-05 -0.00018082542 0.00025680709 3.0161914e-05 -2.988894 0 724800 -2.988894 -2.988894 -1.9607848e-06 1.6081303e-06 -4.7751464e-06 -2.7153383e-06 -2.988894 0 724900 -2.988894 -2.988894 -1.2730315e-07 -4.0059908e-08 -2.1603596e-07 -1.2581359e-07 -2.988894 0 724910 -2.988894 -2.988894 -1.6195402e-08 -5.6765981e-09 -3.7717127e-08 -5.1924811e-09 -2.988894 0 Loop time of 6.08658 on 1 procs for 910 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98883944948 -2.9888940191 -2.9888940191 Force two-norm initial, final = 0.0182367 6.41508e-11 Force max component initial, final = 0.0148531 5.16862e-11 Final line search alpha, max atom move = 0.5 2.58431e-11 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9039 | 5.9039 | 5.9039 | 0.0 | 97.00 Neigh | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 0.06 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 0.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.02 Other | | 0.1315 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724910 -2.9877889 -2.9877889 4.1419299 -3.4926136 4.9222816 10.996122 -2.9877889 0 725000 -2.9878442 -2.9878442 0.32681908 0.27890719 -0.0046456257 0.70619568 -2.9878442 0 725100 -2.9878445 -2.9878445 0.084921058 0.037039933 0.19171307 0.026010168 -2.9878445 0 725200 -2.9878446 -2.9878446 -0.0044670408 -0.0076932585 -0.001006338 -0.0047015261 -2.9878446 0 725300 -2.9878446 -2.9878446 -0.0042470152 0.0045671724 -0.00049112846 -0.016817089 -2.9878446 0 725400 -2.9878446 -2.9878446 0.00057896065 -5.8879949e-05 -0.00088430675 0.0026800686 -2.9878446 0 725500 -2.9878446 -2.9878446 -1.112462e-05 2.4926331e-05 1.191997e-06 -5.9492186e-05 -2.9878446 0 725600 -2.9878446 -2.9878446 2.5325382e-07 -5.1872309e-07 -4.8308234e-07 1.7615669e-06 -2.9878446 0 725621 -2.9878446 -2.9878446 -8.9813027e-09 -1.1718735e-07 -1.4500366e-07 2.352471e-07 -2.9878446 0 Loop time of 4.68799 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98778885285 -2.98784456032 -2.98784456032 Force two-norm initial, final = 0.017709 6.13145e-10 Force max component initial, final = 0.0150707 3.22401e-10 Final line search alpha, max atom move = 0.5 1.61201e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5441 | 4.5441 | 4.5441 | 0.0 | 96.93 Neigh | 0.00437 | 0.00437 | 0.00437 | 0.0 | 0.09 Comm | 0.035927 | 0.035927 | 0.035927 | 0.0 | 0.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.02 Other | | 0.1027 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52250 ave 52250 max 52250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52250 Ave neighs/atom = 450.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725621 -2.9868693 -2.9868693 3.6074685 -2.7578923 3.8679558 9.712342 -2.9868693 0 725700 -2.9869126 -2.9869126 0.10708359 -0.4593897 0.4371386 0.34350189 -2.9869126 0 725800 -2.9869129 -2.9869129 0.008661887 0.015450837 -0.011196966 0.02173179 -2.9869129 0 725900 -2.9869129 -2.9869129 0.018643992 0.015393575 0.024652031 0.015886371 -2.9869129 0 726000 -2.9869129 -2.9869129 -0.0024120307 0.0045235888 -0.0089973228 -0.002762358 -2.9869129 0 726100 -2.9869129 -2.9869129 0.0009748352 -0.0021275674 0.0013074842 0.0037445888 -2.9869129 0 726200 -2.9869129 -2.9869129 -0.00069314846 -0.0011121267 0.00019406799 -0.0011613866 -2.9869129 0 726300 -2.9869129 -2.9869129 5.6185629e-05 0.0001191948 -1.6428037e-05 6.5790128e-05 -2.9869129 0 726374 -2.9869129 -2.9869129 7.5394329e-07 7.1004878e-06 3.3962411e-08 -4.8726203e-06 -2.9869129 0 Loop time of 5.00572 on 1 procs for 753 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 = -2.98686927712 -2.98691294343 -2.98691294343 Force two-norm initial, final = 0.0152901 1.28111e-08 Force max component initial, final = 0.0133144 9.73691e-09 Final line search alpha, max atom move = 1 9.73691e-09 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.854 | 4.854 | 4.854 | 0.0 | 96.97 Neigh | 0.0035708 | 0.0035708 | 0.0035708 | 0.0 | 0.07 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1092 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52240 ave 52240 max 52240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52240 Ave neighs/atom = 450.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726374 -2.9861495 -2.9861495 2.9392107 -1.8826222 2.9922263 7.7080281 -2.9861495 0 726400 -2.9861748 -2.9861748 -0.26329156 -0.29316123 -0.098986943 -0.3977265 -2.9861748 0 726500 -2.986177 -2.986177 -0.30586728 -0.18181205 -0.39796492 -0.33782489 -2.986177 0 726600 -2.9861771 -2.9861771 0.0057524341 -0.012157264 0.018296885 0.011117681 -2.9861771 0 726700 -2.9861771 -2.9861771 0.00014825421 0.00090312356 -0.0041934093 0.0037350484 -2.9861771 0 726800 -2.9861771 -2.9861771 -0.00012975507 -0.00024484864 -0.00024677084 0.00010235428 -2.9861771 0 726882 -2.9861771 -2.9861771 -3.0337471e-05 6.9050893e-07 -8.610075e-06 -8.3092847e-05 -2.9861771 0 Loop time of 3.41713 on 1 procs for 508 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 = -2.98614950168 -2.98617710717 -2.98617710717 Force two-norm initial, final = 0.011997 1.22254e-07 Force max component initial, final = 0.010569 1.13932e-07 Final line search alpha, max atom move = 1 1.13932e-07 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3127 | 3.3127 | 3.3127 | 0.0 | 96.94 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.10 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.02 Other | | 0.07435 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52240 ave 52240 max 52240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52240 Ave neighs/atom = 450.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726882 -2.9856666 -2.9856666 1.9403761 -1.2419227 1.8560322 5.2070189 -2.9856666 0 726900 -2.9856777 -2.9856777 -0.0044871753 -0.204218 0.14642795 0.044328522 -2.9856777 0 727000 -2.9856792 -2.9856792 0.0094883522 0.017813383 -0.00034990171 0.011001575 -2.9856792 0 727100 -2.9856792 -2.9856792 -0.0013452152 -0.0006594463 -0.0003554324 -0.0030207669 -2.9856792 0 727200 -2.9856792 -2.9856792 3.7737178e-05 -8.1440518e-05 0.00018499801 9.6540472e-06 -2.9856792 0 727238 -2.9856792 -2.9856792 8.0202079e-07 1.4542368e-06 3.7500175e-07 5.7682378e-07 -2.9856792 0 Loop time of 2.38141 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98566662479 -2.98567922396 -2.98567922396 Force two-norm initial, final = 0.00802026 3.82351e-08 Force max component initial, final = 0.007141 7.17815e-09 Final line search alpha, max atom move = 0.5 3.58907e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3087 | 2.3087 | 2.3087 | 0.0 | 96.95 Neigh | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.07 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Other | | 0.0527 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727238 -2.9854357 -2.9854357 0.9094971 -0.64577575 0.8725782 2.5016888 -2.9854357 0 727300 -2.9854385 -2.9854385 -0.032702016 -0.13968455 0.026988881 0.014589618 -2.9854385 0 727400 -2.9854386 -2.9854386 0.033668966 0.04233335 -0.049183527 0.10785707 -2.9854386 0 727500 -2.9854386 -2.9854386 -0.0067016002 -0.0014673351 -0.0076905205 -0.010946945 -2.9854386 0 727600 -2.9854387 -2.9854387 0.015646381 0.016266526 0.01195822 0.018714398 -2.9854387 0 727700 -2.9854387 -2.9854387 -0.0010584064 -0.00066050039 -0.00014901323 -0.0023657056 -2.9854387 0 727800 -2.9854387 -2.9854387 -5.2308178e-05 -9.1792368e-05 -1.7950103e-05 -4.7182061e-05 -2.9854387 0 727826 -2.9854387 -2.9854387 -0.00012290171 1.5862605e-05 -6.6590438e-06 -0.0003779087 -2.9854387 0 Loop time of 3.91716 on 1 procs for 588 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 = -2.98543568402 -2.98543865106 -2.98543865106 Force two-norm initial, final = 0.00386114 5.44413e-07 Force max component initial, final = 0.00343127 5.18328e-07 Final line search alpha, max atom move = 1 5.18328e-07 Iterations, force evaluations = 588 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8021 | 3.8021 | 3.8021 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029205 | 0.029205 | 0.029205 | 0.0 | 0.75 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.02 Other | | 0.08515 | | | 2.17 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: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727826 -2.9854631 -2.9854631 -0.11648865 -0.017351371 -0.089233866 -0.24288071 -2.9854631 0 727900 -2.9854632 -2.9854632 -0.017877639 -0.0062804429 -0.030101284 -0.017251189 -2.9854632 0 728000 -2.9854632 -2.9854632 0.0017483721 -5.0486234e-05 0.0033125667 0.0019830359 -2.9854632 0 728100 -2.9854632 -2.9854632 -0.00052272091 0.00051024323 -0.00070593428 -0.0013724717 -2.9854632 0 728200 -2.9854632 -2.9854632 1.3897373e-05 4.4706419e-06 1.8832457e-05 1.838902e-05 -2.9854632 0 728300 -2.9854632 -2.9854632 6.6271886e-06 9.5713427e-06 2.7753692e-06 7.5348539e-06 -2.9854632 0 728400 -2.9854632 -2.9854632 2.888739e-06 1.5442802e-06 2.3323547e-06 4.789582e-06 -2.9854632 0 728500 -2.9854632 -2.9854632 7.2088376e-07 -2.192479e-07 1.3838926e-06 9.9800657e-07 -2.9854632 0 728533 -2.9854632 -2.9854632 2.773846e-08 -1.4178812e-08 5.1549788e-08 4.5844405e-08 -2.9854632 0 Loop time of 4.69588 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98546313313 -2.98546315639 -2.98546315639 Force two-norm initial, final = 0.000364462 8.18991e-10 Force max component initial, final = 0.00033315 2.05358e-10 Final line search alpha, max atom move = 0.5 1.02679e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5583 | 4.5583 | 4.5583 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 0.75 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1016 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728533 -2.9857479 -2.9857479 -1.0609535 0.71735339 -1.0102402 -2.8899737 -2.9857479 0 728600 -2.9857519 -2.9857519 -0.01630939 0.10179176 0.0073941048 -0.15811403 -2.9857519 0 728700 -2.9857519 -2.9857519 -0.0012394236 4.7964888e-05 -0.0019928569 -0.0017733789 -2.9857519 0 728800 -2.9857519 -2.9857519 -1.7052627e-05 2.7562749e-05 -0.00010461656 2.5895928e-05 -2.9857519 0 728888 -2.9857519 -2.9857519 2.2126248e-09 1.0584147e-07 -6.4758089e-08 -3.4445503e-08 -2.9857519 0 Loop time of 2.38453 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98574794563 -2.98575193182 -2.98575193182 Force two-norm initial, final = 0.00444742 2.57926e-09 Force max component initial, final = 0.00396403 6.29338e-10 Final line search alpha, max atom move = 0.5 3.14669e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3143 | 2.3143 | 2.3143 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Other | | 0.05195 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728888 -2.9862839 -2.9862839 -2.0002859 1.3296577 -1.9220696 -5.4084459 -2.9862839 0 728900 -2.9862954 -2.9862954 -0.35063216 -0.24959478 -0.51300105 -0.28930066 -2.9862954 0 729000 -2.9862979 -2.9862979 0.050807811 0.044950923 -0.025792281 0.13326479 -2.9862979 0 729100 -2.9862981 -2.9862981 -0.016730284 -0.026506294 -0.012233771 -0.011450785 -2.9862981 0 729200 -2.9862981 -2.9862981 0.00052642489 0.0091242029 -0.0014305905 -0.0061143377 -2.9862981 0 729300 -2.9862981 -2.9862981 0.003127375 -0.0133278 0.0099917226 0.012718203 -2.9862981 0 729400 -2.9862981 -2.9862981 0.00014101249 0.00017794178 5.8520879e-05 0.0001865748 -2.9862981 0 729500 -2.9862981 -2.9862981 -1.4452286e-06 -5.7952249e-06 1.635991e-05 -1.4900371e-05 -2.9862981 0 729593 -2.9862981 -2.9862981 9.367352e-09 3.1382217e-08 -2.4205328e-07 2.3877311e-07 -2.9862981 0 Loop time of 4.61369 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98628390802 -2.98629807584 -2.98629807584 Force two-norm initial, final = 0.00833266 5.3699e-10 Force max component initial, final = 0.00741799 3.31954e-10 Final line search alpha, max atom move = 0.5 1.65977e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4752 | 4.4752 | 4.4752 | 0.0 | 97.00 Neigh | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.04 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 0.77 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.1 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 729593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729593 -2.9870481 -2.9870481 -2.7881662 1.9478281 -2.7841952 -7.5281317 -2.9870481 0 729600 -2.9870676 -2.9870676 0.091798114 -0.09655157 -0.25831186 0.63025777 -2.9870676 0 729700 -2.9870761 -2.9870761 -0.074482419 -0.2295965 -0.47443935 0.48058859 -2.9870761 0 729800 -2.9870765 -2.9870765 -0.027660073 -0.015222141 -0.037609235 -0.030148843 -2.9870765 0 729900 -2.9870765 -2.9870765 0.013910134 0.012757787 0.019623351 0.0093492629 -2.9870765 0 730000 -2.9870766 -2.9870766 -0.0015506557 -0.0018542749 0.0019321477 -0.0047298399 -2.9870766 0 730100 -2.9870766 -2.9870766 -0.0014589059 -0.002343892 -0.0015129263 -0.00051989933 -2.9870766 0 730200 -2.9870766 -2.9870766 -0.00089919582 -0.0028420186 -0.0016081961 0.0017526272 -2.9870766 0 730300 -2.9870766 -2.9870766 -4.8676133e-05 0.0020903476 -0.0029575977 0.00072122164 -2.9870766 0 730400 -2.9870766 -2.9870766 -0.00013793965 -0.00024989962 -2.0007829e-05 -0.00014391151 -2.9870766 0 730500 -2.9870766 -2.9870766 -2.0421995e-06 -5.0204058e-06 1.463173e-06 -2.5693657e-06 -2.9870766 0 730600 -2.9870766 -2.9870766 -4.2321326e-07 -7.913512e-07 -7.8243769e-08 -4.000448e-07 -2.9870766 0 730700 -2.9870766 -2.9870766 -9.3248148e-09 -3.7005679e-08 3.2224847e-09 5.8087496e-09 -2.9870766 0 Loop time of 7.32524 on 1 procs for 1107 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9870481172 -2.98707655318 -2.98707655318 Force two-norm initial, final = 0.0116846 6.77402e-11 Force max component initial, final = 0.0103239 5.07364e-11 Final line search alpha, max atom move = 0.5 2.53682e-11 Iterations, force evaluations = 1107 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1075 | 7.1075 | 7.1075 | 0.0 | 97.03 Neigh | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.03 Comm | 0.05488 | 0.05488 | 0.05488 | 0.0 | 0.75 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.02 Other | | 0.1593 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 730700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730700 -2.9879984 -2.9879984 -3.4620685 2.5622565 -3.6792671 -9.2691949 -2.9879984 0 730800 -2.9880414 -2.9880414 0.023881743 -0.019739149 0.20893537 -0.11755099 -2.9880414 0 730900 -2.9880422 -2.9880422 0.013566736 0.043671834 -0.032428103 0.029456478 -2.9880422 0 731000 -2.9880423 -2.9880423 -0.013382288 -0.022917126 -0.00085909753 -0.016370641 -2.9880423 0 731100 -2.9880423 -2.9880423 0.0093913757 0.017313115 -0.014638299 0.025499311 -2.9880423 0 731200 -2.9880423 -2.9880423 0.011286322 0.011191065 0.011674207 0.010993694 -2.9880423 0 731300 -2.9880423 -2.9880423 9.4622272e-05 6.5085212e-06 0.00041353635 -0.00013617805 -2.9880423 0 731400 -2.9880423 -2.9880423 -1.6976174e-05 5.2327293e-05 -4.1640324e-05 -6.161549e-05 -2.9880423 0 731409 -2.9880423 -2.9880423 3.674331e-05 5.2534855e-05 1.9900869e-05 3.7794206e-05 -2.9880423 0 Loop time of 4.71221 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98799841602 -2.98804228035 -2.98804228035 Force two-norm initial, final = 0.0145519 9.93765e-08 Force max component initial, final = 0.0127093 7.20087e-08 Final line search alpha, max atom move = 0.5 3.60044e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5714 | 4.5714 | 4.5714 | 0.0 | 97.01 Neigh | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.05 Comm | 0.035716 | 0.035716 | 0.035716 | 0.0 | 0.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 731409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731409 -2.9890569 -2.9890569 -3.7221169 3.339578 -4.4653211 -10.040608 -2.9890569 0 731500 -2.9891091 -2.9891091 0.029614608 -0.11202204 0.00093881994 0.19992705 -2.9891091 0 731600 -2.9891096 -2.9891096 -0.020670708 -0.034239691 -0.025138195 -0.0026342366 -2.9891096 0 731700 -2.9891097 -2.9891097 -0.021670429 -0.0071624722 -0.020825071 -0.037023746 -2.9891097 0 731800 -2.9891097 -2.9891097 0.0076232782 0.0019039718 0.015229962 0.0057359013 -2.9891097 0 731900 -2.9891097 -2.9891097 0.0020500151 0.0034149525 0.00061304341 0.0021220493 -2.9891097 0 732000 -2.9891097 -2.9891097 0.00019115048 5.8315837e-05 0.00029381368 0.00022132193 -2.9891097 0 732100 -2.9891097 -2.9891097 2.1077577e-05 3.3353496e-05 1.1205039e-05 1.8674197e-05 -2.9891097 0 732113 -2.9891097 -2.9891097 8.1343169e-06 2.6781213e-05 -1.1585396e-05 9.2071336e-06 -2.9891097 0 Loop time of 4.63304 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98905691586 -2.9891096838 -2.9891096838 Force two-norm initial, final = 0.0162141 9.51823e-08 Force max component initial, final = 0.0137639 3.66983e-08 Final line search alpha, max atom move = 0.5 1.83491e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4916 | 4.4916 | 4.4916 | 0.0 | 96.95 Neigh | 0.0052993 | 0.0052993 | 0.0052993 | 0.0 | 0.11 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.02 Other | | 0.1005 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732113 -2.9900872 -2.9900872 -3.6433173 4.0210541 -5.1752193 -9.7757866 -2.9900872 0 732200 -2.9901353 -2.9901353 -0.042227965 -0.13712673 -0.40176444 0.41220728 -2.9901353 0 732300 -2.9901368 -2.9901368 0.069238062 0.032592678 0.047495212 0.12762629 -2.9901368 0 732400 -2.9901369 -2.9901369 0.0014143516 0.022469887 0.0033810092 -0.021607841 -2.9901369 0 732500 -2.9901369 -2.9901369 -0.0044008087 0.0023270335 -0.011413577 -0.0041158823 -2.9901369 0 732600 -2.9901369 -2.9901369 -0.0010190863 -0.00083053009 -0.0016764638 -0.0005502651 -2.9901369 0 732700 -2.9901369 -2.9901369 -0.0013717007 -0.0030760277 -0.00019164261 -0.00084743175 -2.9901369 0 732800 -2.9901369 -2.9901369 -2.3149018e-05 -1.3940085e-05 -1.999485e-05 -3.5512118e-05 -2.9901369 0 732819 -2.9901369 -2.9901369 -6.561928e-07 -9.2108336e-07 -2.9999014e-07 -7.4750489e-07 -2.9901369 0 Loop time of 4.71325 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99008717454 -2.99013687456 -2.99013687456 Force two-norm initial, final = 0.0165572 6.34948e-08 Force max component initial, final = 0.0133977 1.24681e-08 Final line search alpha, max atom move = 0.5 6.23403e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5681 | 4.5681 | 4.5681 | 0.0 | 96.92 Neigh | 0.0061302 | 0.0061302 | 0.0061302 | 0.0 | 0.13 Comm | 0.035857 | 0.035857 | 0.035857 | 0.0 | 0.76 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732819 -2.9908809 -2.9908809 -2.7445108 4.8446147 -5.6430324 -7.4351146 -2.9908809 0 732900 -2.9909102 -2.9909102 -0.19366347 -0.11455226 -0.22590086 -0.2405373 -2.9909102 0 733000 -2.9909104 -2.9909104 0.0056428869 -0.042544016 0.062944073 -0.003471396 -2.9909104 0 733100 -2.9909104 -2.9909104 0.00014995687 0.00019972208 7.0540039e-05 0.00017960848 -2.9909104 0 733107 -2.9909104 -2.9909104 -3.0746474e-05 -0.00051063521 0.00031109342 0.00010730236 -2.9909104 0 Loop time of 1.99599 on 1 procs for 288 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 = -2.99088090724 -2.99091038591 -2.99091038591 Force two-norm initial, final = 0.0146879 8.61585e-07 Force max component initial, final = 0.0101875 6.99379e-07 Final line search alpha, max atom move = 1 6.99379e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9337 | 1.9337 | 1.9337 | 0.0 | 96.88 Neigh | 0.0042233 | 0.0042233 | 0.0042233 | 0.0 | 0.21 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.74 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Other | | 0.04292 | | | 2.15 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: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733107 -2.9911577 -2.9911577 -0.8682224 5.5630995 -5.7271809 -2.4405858 -2.9911577 0 733200 -2.9911627 -2.9911627 -0.014067948 -0.14452268 -0.090748722 0.19306756 -2.9911627 0 733300 -2.9911627 -2.9911627 -0.00091846838 0.0076675621 0.0035910018 -0.014013969 -2.9911627 0 733400 -2.9911627 -2.9911627 0.00044359842 -6.5029997e-06 -0.00086322417 0.0022005224 -2.9911627 0 733460 -2.9911627 -2.9911627 -6.5482247e-05 -3.2813259e-05 -4.6887366e-05 -0.00011674612 -2.9911627 0 Loop time of 2.31607 on 1 procs for 353 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99115770644 -2.99116274848 -2.99116274848 Force two-norm initial, final = 0.0114781 3.46491e-07 Force max component initial, final = 0.00784605 1.59942e-07 Final line search alpha, max atom move = 0.5 7.99709e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2473 | 2.2473 | 2.2473 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 0.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.02 Other | | 0.05098 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733460 -2.9906512 -2.9906512 1.8423366 5.9594837 -5.3229566 4.8904829 -2.9906512 0 733500 -2.9906642 -2.9906642 0.22375415 0.32635713 0.24439923 0.10050609 -2.9906642 0 733600 -2.9906646 -2.9906646 0.11643729 0.14928858 0.15215339 0.047869898 -2.9906646 0 733700 -2.9906646 -2.9906646 0.029072546 0.029379739 0.042620751 0.015217148 -2.9906646 0 733800 -2.9906646 -2.9906646 0.011227165 0.016695793 0.01112365 0.0058620516 -2.9906646 0 733900 -2.9906646 -2.9906646 -0.00054078388 -0.0046805972 -0.00051561583 0.0035738614 -2.9906646 0 734000 -2.9906646 -2.9906646 -0.00064179586 -0.00038089131 -0.00088337988 -0.0006611164 -2.9906646 0 734100 -2.9906646 -2.9906646 4.4944622e-06 3.1718658e-05 1.1140932e-05 -2.9376203e-05 -2.9906646 0 734170 -2.9906646 -2.9906646 1.1397337e-09 -6.3026682e-09 1.6069554e-08 -6.3476846e-09 -2.9906646 0 Loop time of 4.75691 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99065118051 -2.99066463734 -2.99066463734 Force two-norm initial, final = 0.0129777 6.52435e-10 Force max component initial, final = 0.00816388 1.13147e-10 Final line search alpha, max atom move = 0.5 5.65737e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6176 | 4.6176 | 4.6176 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035499 | 0.035499 | 0.035499 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.02 Other | | 0.1029 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734170 -2.9892627 -2.9892627 5.0987643 5.8528792 -4.3894503 13.832864 -2.9892627 0 734200 -2.9893447 -2.9893447 0.12642658 -0.035563465 0.057584138 0.35725908 -2.9893447 0 734300 -2.9893507 -2.9893507 -0.012829994 0.11659465 -0.026373955 -0.12871068 -2.9893507 0 734400 -2.9893509 -2.9893509 -0.052277986 -0.071284816 0.019069116 -0.10461826 -2.9893509 0 734500 -2.9893509 -2.9893509 -0.012286094 -0.0092454729 -0.014667013 -0.012945795 -2.9893509 0 734600 -2.9893509 -2.9893509 0.0046939422 0.0085090969 0.004805749 0.00076698077 -2.9893509 0 734700 -2.9893509 -2.9893509 -3.5552569e-05 -4.4786262e-05 -3.3623427e-05 -2.8248017e-05 -2.9893509 0 734800 -2.9893509 -2.9893509 3.7926051e-07 4.548442e-07 4.8460894e-08 6.3447644e-07 -2.9893509 0 734875 -2.9893509 -2.9893509 -2.4134596e-08 2.370692e-07 -3.9592195e-07 8.6448956e-08 -2.9893509 0 Loop time of 4.72229 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98926273487 -2.98935090247 -2.98935090247 Force two-norm initial, final = 0.0221018 7.31746e-10 Force max component initial, final = 0.0189516 5.42692e-10 Final line search alpha, max atom move = 0.5 2.71346e-10 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5772 | 4.5772 | 4.5772 | 0.0 | 96.93 Neigh | 0.0056543 | 0.0056543 | 0.0056543 | 0.0 | 0.12 Comm | 0.03588 | 0.03588 | 0.03588 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734875 -2.9871634 -2.9871634 7.8955386 4.9825144 -3.2488118 21.952913 -2.9871634 0 734900 -2.987349 -2.987349 -2.4125434 -2.5083527 -3.9237349 -0.80554274 -2.987349 0 735000 -2.987369 -2.987369 -0.14840221 -0.11580875 0.12418441 -0.45358229 -2.987369 0 735100 -2.9873703 -2.9873703 -0.13681351 -0.096667437 -0.3176389 0.0038657936 -2.9873703 0 735200 -2.9873704 -2.9873704 0.057308415 0.11394676 0.065742089 -0.0077636013 -2.9873704 0 735300 -2.9873705 -2.9873705 -0.001542198 -0.0031844751 -0.0028062422 0.0013641234 -2.9873705 0 735400 -2.9873705 -2.9873705 0.0016664962 0.0014600047 0.0013913754 0.0021481086 -2.9873705 0 735500 -2.9873705 -2.9873705 -1.6754965e-05 -5.8213053e-07 -4.4842003e-06 -4.5198564e-05 -2.9873705 0 735581 -2.9873705 -2.9873705 -7.7164491e-10 -5.8700166e-08 4.4660871e-08 1.172436e-08 -2.9873705 0 Loop time of 4.80214 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98716344263 -2.98737045883 -2.98737045883 Force two-norm initial, final = 0.0323045 3.9452e-09 Force max component initial, final = 0.0300849 1.02495e-09 Final line search alpha, max atom move = 0.5 5.12475e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6535 | 4.6535 | 4.6535 | 0.0 | 96.91 Neigh | 0.006624 | 0.006624 | 0.006624 | 0.0 | 0.14 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1043 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735581 -2.9846892 -2.9846892 9.7020507 3.7284331 -2.1412157 27.518935 -2.9846892 0 735600 -2.9849615 -2.9849615 0.90009432 -4.92073 1.7686077 5.8524052 -2.9849615 0 735700 -2.9849948 -2.9849948 0.92303719 0.53445276 0.69931037 1.5353485 -2.9849948 0 735800 -2.9849986 -2.9849986 0.046323276 -0.086454072 0.19451994 0.030903958 -2.9849986 0 735900 -2.9849988 -2.9849988 0.00062420081 0.055613726 0.025775451 -0.079516574 -2.9849988 0 736000 -2.9849988 -2.9849988 -0.0057691328 -0.067064543 0.10420983 -0.054452682 -2.9849988 0 736100 -2.9849988 -2.9849988 0.00063427895 -0.0029232774 0.0050702289 -0.0002441146 -2.9849988 0 736200 -2.9849988 -2.9849988 -9.3314266e-05 -0.0004074783 0.00022259447 -9.5058974e-05 -2.9849988 0 736285 -2.9849988 -2.9849988 1.0802035e-06 -1.0663382e-07 3.1139739e-06 2.3327052e-07 -2.9849988 0 Loop time of 4.6335 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98468915319 -2.98499882501 -2.98499882501 Force two-norm initial, final = 0.0396174 1.42619e-08 Force max component initial, final = 0.0377293 4.27185e-09 Final line search alpha, max atom move = 0.5 2.13593e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4892 | 4.4892 | 4.4892 | 0.0 | 96.89 Neigh | 0.0073426 | 0.0073426 | 0.0073426 | 0.0 | 0.16 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 0.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1004 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 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 : 736285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736285 -2.9821522 -2.9821522 10.397017 2.3158122 -1.275694 30.150933 -2.9821522 0 736300 -2.9824657 -2.9824657 0.70491676 0.55558302 0.84618875 0.7129785 -2.9824657 0 736400 -2.982509 -2.982509 -0.44750271 0.027301601 -0.70356554 -0.66624419 -2.982509 0 736500 -2.98251 -2.98251 0.01425993 -0.037277247 0.051379575 0.028677463 -2.98251 0 736600 -2.9825101 -2.9825101 0.034405816 0.03595525 0.030528916 0.036733281 -2.9825101 0 736700 -2.9825101 -2.9825101 -0.00035931317 -0.00054629706 -0.00028231486 -0.00024932758 -2.9825101 0 736800 -2.9825101 -2.9825101 3.3782048e-05 -7.197086e-06 -3.6150322e-05 0.00014469355 -2.9825101 0 736900 -2.9825101 -2.9825101 2.1863401e-06 3.6576243e-06 1.2319289e-06 1.669467e-06 -2.9825101 0 736923 -2.9825101 -2.9825101 4.8248095e-06 -8.308771e-06 2.5650739e-05 -2.8675394e-06 -2.9825101 0 Loop time of 4.33396 on 1 procs for 638 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 = -2.98215222463 -2.98251010184 -2.98251010184 Force two-norm initial, final = 0.0430487 3.76144e-08 Force max component initial, final = 0.0413606 3.52082e-08 Final line search alpha, max atom move = 1 3.52082e-08 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1991 | 4.1991 | 4.1991 | 0.0 | 96.89 Neigh | 0.005213 | 0.005213 | 0.005213 | 0.0 | 0.12 Comm | 0.033674 | 0.033674 | 0.033674 | 0.0 | 0.78 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.02 Other | | 0.09518 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736923 -2.97975 -2.97975 10.148103 1.0039272 -0.69173181 30.132113 -2.97975 0 737000 -2.9800932 -2.9800932 0.14068434 0.1144097 -0.14453993 0.45218325 -2.9800932 0 737100 -2.9800982 -2.9800982 -0.066693459 -0.075616981 0.04873041 -0.17319381 -2.9800982 0 737200 -2.9800985 -2.9800985 0.00050763701 0.050840493 -0.044125476 -0.0051921057 -2.9800985 0 737300 -2.9800986 -2.9800986 0.040000318 0.030606398 0.039889743 0.049504814 -2.9800986 0 737400 -2.9800986 -2.9800986 -0.011295099 0.0044357023 -0.016557638 -0.021763362 -2.9800986 0 737489 -2.9800986 -2.9800986 -0.00082817501 -0.0020746673 -9.9067303e-06 -0.00039995104 -2.9800986 0 Loop time of 3.77296 on 1 procs for 566 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 = -2.97975004265 -2.98009859943 -2.98009859943 Force two-norm initial, final = 0.0428814 2.97748e-06 Force max component initial, final = 0.0413603 2.84987e-06 Final line search alpha, max atom move = 1 2.84987e-06 Iterations, force evaluations = 566 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6521 | 3.6521 | 3.6521 | 0.0 | 96.80 Neigh | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 0.24 Comm | 0.029192 | 0.029192 | 0.029192 | 0.0 | 0.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.01 Other | | 0.08201 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737489 -2.9775729 -2.9775729 9.3191958 -0.10308391 -0.32061549 28.381287 -2.9775729 0 737500 -2.977822 -2.977822 -0.60365562 -0.4486219 -0.32118389 -1.0411611 -2.977822 0 737600 -2.9778732 -2.9778732 -0.22406367 -0.0097396788 -0.93745663 0.2750053 -2.9778732 0 737700 -2.9778777 -2.9778777 -0.09246516 -0.41380629 0.20194288 -0.065532075 -2.9778777 0 737800 -2.9778793 -2.9778793 0.12068951 0.24139728 0.039410089 0.081261152 -2.9778793 0 737900 -2.9778798 -2.9778798 0.0048816325 0.0091061551 0.012301147 -0.0067624045 -2.9778798 0 738000 -2.9778798 -2.9778798 -0.0048497325 -0.00039986203 -0.0020860189 -0.012063317 -2.9778798 0 738100 -2.9778798 -2.9778798 -0.00032822592 -0.00061923575 -0.00092813123 0.00056268923 -2.9778798 0 738193 -2.9778798 -2.9778798 -2.3305737e-06 8.1079315e-07 1.1804147e-06 -8.982929e-06 -2.9778798 0 Loop time of 4.61435 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97757288612 -2.97787978805 -2.97787978805 Force two-norm initial, final = 0.0403478 2.23204e-08 Force max component initial, final = 0.0389815 1.23374e-08 Final line search alpha, max atom move = 0.5 6.16872e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4669 | 4.4669 | 4.4669 | 0.0 | 96.80 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 0.24 Comm | 0.035503 | 0.035503 | 0.035503 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.09994 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738193 -2.9756586 -2.9756586 8.4502351 -0.5377833 -0.086643061 25.975132 -2.9756586 0 738200 -2.9758278 -2.9758278 1.4096135 0.81289411 0.67523583 2.7407104 -2.9758278 0 738300 -2.9759104 -2.9759104 -0.087196993 -0.26279712 0.21868024 -0.2174741 -2.9759104 0 738400 -2.9759115 -2.9759115 0.033508347 0.0520934 0.019434555 0.028997087 -2.9759115 0 738500 -2.9759116 -2.9759116 -0.019625984 -0.070261403 0.0082101321 0.0031733203 -2.9759116 0 738600 -2.9759116 -2.9759116 0.020806941 0.0064147506 0.036988827 0.019017245 -2.9759116 0 738700 -2.9759116 -2.9759116 -0.0021888981 0.00070911996 -0.0055137936 -0.0017620206 -2.9759116 0 738800 -2.9759116 -2.9759116 0.00038775084 0.00014092039 0.001382206 -0.00035987385 -2.9759116 0 738900 -2.9759116 -2.9759116 -0.00075962789 0.00068559428 -0.001352741 -0.0016117369 -2.9759116 0 739000 -2.9759116 -2.9759116 7.7878603e-05 6.7459252e-05 0.00013530551 3.0871051e-05 -2.9759116 0 739100 -2.9759116 -2.9759116 1.4404438e-06 4.3144935e-05 1.3357006e-05 -5.218061e-05 -2.9759116 0 739200 -2.9759116 -2.9759116 -5.6240418e-05 -2.1847068e-05 -6.7475335e-05 -7.9398849e-05 -2.9759116 0 739300 -2.9759116 -2.9759116 -1.622915e-06 -4.7566672e-06 -2.4449048e-06 2.332827e-06 -2.9759116 0 739400 -2.9759116 -2.9759116 -8.0287098e-07 -5.6235852e-07 -1.1812706e-06 -6.6498384e-07 -2.9759116 0 739457 -2.9759116 -2.9759116 -5.3240086e-06 -5.5876396e-06 -3.8012496e-06 -6.5831365e-06 -2.9759116 0 Loop time of 8.29827 on 1 procs for 1264 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 = -2.9756585602 -2.97591161365 -2.97591161365 Force two-norm initial, final = 0.0368975 1.30128e-08 Force max component initial, final = 0.0356982 9.04716e-09 Final line search alpha, max atom move = 1 9.04716e-09 Iterations, force evaluations = 1264 2523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0454 | 8.0454 | 8.0454 | 0.0 | 96.95 Neigh | 0.0064006 | 0.0064006 | 0.0064006 | 0.0 | 0.08 Comm | 0.062864 | 0.062864 | 0.062864 | 0.0 | 0.76 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.02 Other | | 0.182 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739457 -2.9757617 -2.9757617 0.57467702 0.13700372 -0.21216244 1.7991898 -2.9757617 0 739500 -2.975763 -2.975763 0.024042929 0.021537347 0.016456095 0.034135345 -2.975763 0 739600 -2.975763 -2.975763 0.00056272942 0.0013227443 0.00054337345 -0.00017792951 -2.975763 0 739700 -2.975763 -2.975763 -0.00017076628 -5.3148363e-05 -0.00010642224 -0.00035272822 -2.975763 0 739800 -2.975763 -2.975763 -1.1906674e-06 2.3922734e-07 -4.5173417e-06 7.0611208e-07 -2.975763 0 739811 -2.975763 -2.975763 1.2738944e-07 3.1366334e-07 -1.9204961e-06 1.9890011e-06 -2.975763 0 Loop time of 2.44114 on 1 procs for 354 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97576166036 -2.97576304987 -2.97576304987 Force two-norm initial, final = 0.00257874 4.55268e-09 Force max component initial, final = 0.00247409 2.73509e-09 Final line search alpha, max atom move = 0.5 1.36755e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3694 | 2.3694 | 2.3694 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.74 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Other | | 0.05328 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739811 -2.9738668 -2.9738668 7.2777234 -0.89401127 -0.025456826 22.752638 -2.9738668 0 739900 -2.9740625 -2.9740625 0.0080673726 0.070630554 -0.02588394 -0.020544496 -2.9740625 0 740000 -2.9740626 -2.9740626 -0.0033490977 0.025730427 -0.0094642295 -0.026313491 -2.9740626 0 740100 -2.9740626 -2.9740626 -0.000360197 0.0018106909 -0.00053523414 -0.0023560477 -2.9740626 0 740167 -2.9740626 -2.9740626 7.1654936e-06 7.8117489e-06 3.3256008e-06 1.0359131e-05 -2.9740626 0 Loop time of 2.3297 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9738667938 -2.97406259771 -2.97406259771 Force two-norm initial, final = 0.0323342 2.81603e-07 Force max component initial, final = 0.0312888 7.43838e-08 Final line search alpha, max atom move = 0.5 3.71919e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 96.80 Neigh | 0.0052814 | 0.0052814 | 0.0052814 | 0.0 | 0.23 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.78 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.02 Other | | 0.05063 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740167 -2.9724827 -2.9724827 6.1585999 -1.0464156 0.087403722 19.434812 -2.9724827 0 740200 -2.972614 -2.972614 1.3396943 2.5087983 1.8249738 -0.31468919 -2.972614 0 740300 -2.9726246 -2.9726246 0.1353545 -0.23911849 -0.38935495 1.0345369 -2.9726246 0 740400 -2.9726266 -2.9726266 -0.1371319 -0.14489505 -0.072973264 -0.19352737 -2.9726266 0 740500 -2.9726266 -2.9726266 0.031064544 0.04932853 0.046432659 -0.0025675561 -2.9726266 0 740600 -2.9726267 -2.9726267 -0.011266959 -0.032535378 -0.03185511 0.030589613 -2.9726267 0 740700 -2.9726267 -2.9726267 0.0017285431 0.0035519743 0.0022074632 -0.00057380832 -2.9726267 0 740743 -2.9726267 -2.9726267 -4.0819483e-05 8.4371458e-06 -3.5532818e-05 -9.5362776e-05 -2.9726267 0 Loop time of 3.82864 on 1 procs for 576 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 = -2.97248272782 -2.9726266855 -2.9726266855 Force two-norm initial, final = 0.027629 1.66173e-07 Force max component initial, final = 0.0267399 1.31207e-07 Final line search alpha, max atom move = 1 1.31207e-07 Iterations, force evaluations = 576 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7093 | 3.7093 | 3.7093 | 0.0 | 96.88 Neigh | 0.0053957 | 0.0053957 | 0.0053957 | 0.0 | 0.14 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 0.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.02 Other | | 0.08353 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740743 -2.9713437 -2.9713437 5.0433973 -1.0529064 0.065660913 16.117437 -2.9713437 0 740800 -2.9714402 -2.9714402 -0.38076198 -0.43976034 -0.26843655 -0.43408904 -2.9714402 0 740900 -2.9714437 -2.9714437 0.020727343 -0.043342 0.094196002 0.011328027 -2.9714437 0 741000 -2.9714437 -2.9714437 -0.021304321 -0.050233863 0.010568725 -0.024247826 -2.9714437 0 741100 -2.9714437 -2.9714437 0.00044193878 0.0022173898 -0.00069924294 -0.00019233058 -2.9714437 0 741200 -2.9714437 -2.9714437 8.1489322e-05 7.7939722e-05 6.1711894e-05 0.00010481635 -2.9714437 0 741291 -2.9714437 -2.9714437 0.00011201324 0.00019708351 9.0233744e-05 4.872245e-05 -2.9714437 0 Loop time of 3.64244 on 1 procs for 548 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 = -2.97134367003 -2.97144373146 -2.97144373146 Force two-norm initial, final = 0.0229226 3.11161e-07 Force max component initial, final = 0.0221856 2.71399e-07 Final line search alpha, max atom move = 1 2.71399e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5282 | 3.5282 | 3.5282 | 0.0 | 96.86 Neigh | 0.0056262 | 0.0056262 | 0.0056262 | 0.0 | 0.15 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.02 Other | | 0.08026 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741291 -2.9704358 -2.9704358 3.9659913 -1.0202297 0.053332475 12.864871 -2.9704358 0 741300 -2.970486 -2.970486 -0.98557483 3.3415394 -4.7771 -1.5211639 -2.970486 0 741400 -2.9705 -2.9705 -0.16420242 -0.14959415 -0.10185392 -0.24115918 -2.9705 0 741500 -2.9705004 -2.9705004 0.0032417737 0.0029554534 -0.012303895 0.019073763 -2.9705004 0 741600 -2.9705004 -2.9705004 0.0051721699 0.0078980027 0.011332286 -0.0037137787 -2.9705004 0 741700 -2.9705004 -2.9705004 -0.0059675774 -0.0059744554 -0.0071656723 -0.0047626045 -2.9705004 0 741800 -2.9705004 -2.9705004 0.00026480955 0.00018183726 0.00019292325 0.00041966814 -2.9705004 0 741900 -2.9705004 -2.9705004 -7.7907523e-05 -4.0411079e-05 -1.8985759e-05 -0.00017432573 -2.9705004 0 741997 -2.9705004 -2.9705004 -4.3737486e-08 1.5327984e-08 -9.061882e-08 -5.5921623e-08 -2.9705004 0 Loop time of 4.64102 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97043576714 -2.97050044926 -2.97050044926 Force two-norm initial, final = 0.0183125 7.86592e-09 Force max component initial, final = 0.0177152 1.5548e-09 Final line search alpha, max atom move = 0.5 7.77398e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4992 | 4.4992 | 4.4992 | 0.0 | 96.94 Neigh | 0.004473 | 0.004473 | 0.004473 | 0.0 | 0.10 Comm | 0.035796 | 0.035796 | 0.035796 | 0.0 | 0.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741997 -2.9697472 -2.9697472 2.9818412 -0.86420035 0.054488696 9.7552352 -2.9697472 0 742000 -2.9697518 -2.9697518 3.6932341 1.6391256 0.83551808 8.6050586 -2.9697518 0 742100 -2.9697849 -2.9697849 -0.0030097502 0.02944442 -0.0063290683 -0.032144602 -2.9697849 0 742200 -2.9697849 -2.9697849 0.029850351 0.047401468 -0.01150892 0.053658506 -2.9697849 0 742300 -2.9697849 -2.9697849 -0.0025697686 0.00091174365 -0.0034180583 -0.0052029911 -2.9697849 0 742400 -2.9697849 -2.9697849 -4.4910253e-05 -3.8063167e-05 -6.357072e-05 -3.3096873e-05 -2.9697849 0 742412 -2.9697849 -2.9697849 0.00016190286 0.00010803317 0.000219219 0.0001584564 -2.9697849 0 Loop time of 2.63281 on 1 procs for 415 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 = -2.96974717182 -2.96978491955 -2.96978491955 Force two-norm initial, final = 0.0138949 4.01896e-07 Force max component initial, final = 0.0134373 3.02028e-07 Final line search alpha, max atom move = 1 3.02028e-07 Iterations, force evaluations = 415 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5502 | 2.5502 | 2.5502 | 0.0 | 96.86 Neigh | 0.004349 | 0.004349 | 0.004349 | 0.0 | 0.17 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 0.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Other | | 0.05726 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51872 ave 51872 max 51872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51872 Ave neighs/atom = 447.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742412 -2.9692673 -2.9692673 2.1425574 -0.46226557 0.082928067 6.8070097 -2.9692673 0 742500 -2.9692852 -2.9692852 0.31003289 0.28918294 0.52928439 0.11163134 -2.9692852 0 742600 -2.9692859 -2.9692859 -0.069544961 0.0041543672 -0.055653734 -0.15713552 -2.9692859 0 742700 -2.9692859 -2.9692859 -0.034864078 -0.048290561 -0.02577576 -0.030525912 -2.9692859 0 742800 -2.9692859 -2.9692859 -0.0057288349 -0.010627289 0.003877824 -0.01043704 -2.9692859 0 742900 -2.9692859 -2.9692859 -0.0019139527 -0.0030997841 0.00122494 -0.003867014 -2.9692859 0 743000 -2.9692859 -2.9692859 -0.0014352703 -0.00025095857 -0.0017321166 -0.0023227358 -2.9692859 0 743100 -2.9692859 -2.9692859 -0.0038175955 -0.0024397894 -0.0042421024 -0.0047708946 -2.9692859 0 743200 -2.9692859 -2.9692859 -0.0013476419 0.00090004677 -0.0001471703 -0.0047958021 -2.9692859 0 743300 -2.9692859 -2.9692859 0.00043076068 -0.0010588549 -0.00039220379 0.0027433407 -2.9692859 0 743400 -2.9692859 -2.9692859 -5.7115106e-06 0.00072743009 0.00079938939 -0.001543954 -2.9692859 0 743500 -2.9692859 -2.9692859 -0.00027498857 -0.00025192246 0.0015667892 -0.0021398325 -2.9692859 0 743531 -2.9692859 -2.9692859 7.764887e-05 -0.00040800014 0.00030794997 0.00033299679 -2.9692859 0 Loop time of 7.37361 on 1 procs for 1119 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 = -2.96926731992 -2.96928593175 -2.96928593175 Force two-norm initial, final = 0.00967935 9.34461e-07 Force max component initial, final = 0.00937856 5.62237e-07 Final line search alpha, max atom move = 1 5.62237e-07 Iterations, force evaluations = 1119 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1524 | 7.1524 | 7.1524 | 0.0 | 97.00 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.03 Comm | 0.055909 | 0.055909 | 0.055909 | 0.0 | 0.76 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.02 Other | | 0.1617 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51848 ave 51848 max 51848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51848 Ave neighs/atom = 446.966 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 : 743531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743531 -2.9689892 -2.9689892 1.1476206 -0.39966575 -0.014008615 3.8565362 -2.9689892 0 743600 -2.9689953 -2.9689953 0.027888817 0.034811432 0.036231941 0.012623079 -2.9689953 0 743700 -2.9689954 -2.9689954 0.012778707 0.016469685 0.017718684 0.004147753 -2.9689954 0 743800 -2.9689954 -2.9689954 0.011074156 0.0061587009 0.00067976052 0.026384007 -2.9689954 0 743900 -2.9689954 -2.9689954 -0.00031351052 1.1478138e-05 -0.00075571277 -0.00019629694 -2.9689954 0 744000 -2.9689954 -2.9689954 0.00034760977 0.00029910278 0.00042305412 0.00032067242 -2.9689954 0 744072 -2.9689954 -2.9689954 2.554575e-06 1.4630965e-05 -3.8318312e-06 -3.1354086e-06 -2.9689954 0 Loop time of 3.70665 on 1 procs for 541 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 = -2.96898921506 -2.96899542569 -2.96899542569 Force two-norm initial, final = 0.00550314 2.15417e-08 Force max component initial, final = 0.00531439 2.01639e-08 Final line search alpha, max atom move = 1 2.01639e-08 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5979 | 3.5979 | 3.5979 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 0.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.02 Other | | 0.0806 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51808 ave 51808 max 51808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51808 Ave neighs/atom = 446.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744072 -2.9689103 -2.9689103 0.29434498 -0.17645327 0.0008198824 1.0586683 -2.9689103 0 744100 -2.9689108 -2.9689108 0.18152532 0.028917372 0.15114649 0.3645121 -2.9689108 0 744200 -2.9689108 -2.9689108 -0.00029536872 0.043883284 -0.012383804 -0.032385587 -2.9689108 0 744300 -2.9689108 -2.9689108 -0.00071178554 -0.0010352913 -0.00017108675 -0.00092897857 -2.9689108 0 744400 -2.9689108 -2.9689108 -0.00015894678 -0.00042221444 -0.00022912946 0.00017450355 -2.9689108 0 744435 -2.9689108 -2.9689108 2.4005124e-07 2.1394327e-06 -8.0628158e-07 -6.1299736e-07 -2.9689108 0 Loop time of 2.41549 on 1 procs for 363 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96891031315 -2.9689108268 -2.9689108268 Force two-norm initial, final = 0.00152748 4.18065e-08 Force max component initial, final = 0.00145901 8.95944e-09 Final line search alpha, max atom move = 0.5 4.47972e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3455 | 2.3455 | 2.3455 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.02 Other | | 0.05191 | | | 2.15 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: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744435 -2.969027 -2.969027 -0.43864835 0.14244218 -0.020917338 -1.4374699 -2.969027 0 744500 -2.969028 -2.969028 0.028945715 0.003108596 0.064559289 0.019169261 -2.969028 0 744600 -2.969028 -2.969028 -0.010168966 -0.021048128 0.018182389 -0.027641157 -2.969028 0 744700 -2.969028 -2.969028 -0.00063712795 -0.001751462 0.004665571 -0.0048254928 -2.969028 0 744790 -2.969028 -2.969028 -1.3853438e-07 9.5167654e-07 -5.5911244e-07 -8.0816726e-07 -2.969028 0 Loop time of 2.346 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96902703228 -2.96902800759 -2.96902800759 Force two-norm initial, final = 0.00205777 8.70466e-08 Force max component initial, final = 0.00198111 1.84675e-08 Final line search alpha, max atom move = 0.5 9.23375e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.277 | 2.277 | 2.277 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.77 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.02 Other | | 0.05053 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 744790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744790 -2.9693421 -2.9693421 -1.1923179 0.47646323 0.036937 -4.090354 -2.9693421 0 744800 -2.969348 -2.969348 -0.0769239 -0.00079035807 -0.13870027 -0.091281076 -2.969348 0 744900 -2.9693493 -2.9693493 -0.046408711 -0.025672152 -0.084065948 -0.029488032 -2.9693493 0 745000 -2.9693495 -2.9693495 -0.024695009 -0.046616313 -0.026094529 -0.0013741833 -2.9693495 0 745100 -2.9693495 -2.9693495 -0.0061964119 -0.013994783 0.0075839065 -0.012178359 -2.9693495 0 745200 -2.9693495 -2.9693495 0.0017938924 0.00068818935 0.0019100261 0.0027834616 -2.9693495 0 745300 -2.9693495 -2.9693495 0.00057340501 0.0010489057 6.9085935e-05 0.00060222341 -2.9693495 0 745400 -2.9693495 -2.9693495 0.00011700592 7.6339836e-05 0.00019672545 7.7952485e-05 -2.9693495 0 745496 -2.9693495 -2.9693495 1.6779154e-09 3.4184126e-07 -3.6398059e-08 -3.0040946e-07 -2.9693495 0 Loop time of 4.72603 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96934208745 -2.96934949043 -2.96934949043 Force two-norm initial, final = 0.00584602 6.15821e-09 Force max component initial, final = 0.00563708 1.26752e-09 Final line search alpha, max atom move = 0.5 6.33762e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5869 | 4.5869 | 4.5869 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035294 | 0.035294 | 0.035294 | 0.0 | 0.75 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.1029 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745496 -2.9698604 -2.9698604 -2.1735521 0.40800847 -0.13044576 -6.798219 -2.9698604 0 745500 -2.9698728 -2.9698728 -4.2329018 -7.2185745 -3.2033413 -2.2767895 -2.9698728 0 745600 -2.9698807 -2.9698807 0.034176685 0.044317699 0.077344068 -0.019131713 -2.9698807 0 745700 -2.9698807 -2.9698807 0.020810787 0.036617692 0.011560505 0.014254162 -2.9698807 0 745800 -2.9698807 -2.9698807 0.00059935468 0.00091033657 0.00036455448 0.00052317301 -2.9698807 0 745851 -2.9698807 -2.9698807 -5.5567769e-07 2.3583722e-06 -1.9803865e-06 -2.0450189e-06 -2.9698807 0 Loop time of 2.35626 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96986044313 -2.96988071413 -2.96988071413 Force two-norm initial, final = 0.00966152 6.98318e-08 Force max component initial, final = 0.00936791 1.7862e-08 Final line search alpha, max atom move = 0.5 8.93098e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2832 | 2.2832 | 2.2832 | 0.0 | 96.90 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.07 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 0.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Other | | 0.05227 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745851 -2.9705909 -2.9705909 -2.8468277 0.76610285 -0.025236197 -9.2813498 -2.9705909 0 745900 -2.9706289 -2.9706289 0.25293607 -0.86502289 0.52391518 1.0999159 -2.9706289 0 746000 -2.9706297 -2.9706297 0.001469644 0.0047140076 0.0034711239 -0.0037761995 -2.9706297 0 746100 -2.9706297 -2.9706297 0.00038128623 0.00042755064 9.4024041e-06 0.00070690566 -2.9706297 0 746200 -2.9706297 -2.9706297 -1.6074059e-05 -2.967904e-05 -2.8883843e-05 1.0340706e-05 -2.9706297 0 746300 -2.9706297 -2.9706297 1.1340429e-06 1.6965104e-05 -6.2063532e-06 -7.3566218e-06 -2.9706297 0 746400 -2.9706297 -2.9706297 1.1947519e-07 -9.697584e-06 -5.2790475e-07 1.0583914e-05 -2.9706297 0 746500 -2.9706297 -2.9706297 -8.3407484e-07 -3.1185015e-06 2.3775671e-06 -1.7612901e-06 -2.9706297 0 746557 -2.9706297 -2.9706297 1.6529478e-08 1.4025277e-07 -8.1185781e-08 -9.4785596e-09 -2.9706297 0 Loop time of 4.69443 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97059089774 -2.97062969947 -2.97062969947 Force two-norm initial, final = 0.0132127 2.94439e-09 Force max component initial, final = 0.0127872 6.84514e-10 Final line search alpha, max atom move = 0.5 3.42257e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5546 | 4.5546 | 4.5546 | 0.0 | 97.02 Neigh | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.04 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 0.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 746557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746557 -2.9715437 -2.9715437 -3.7242749 0.80835427 -0.13330525 -11.847874 -2.9715437 0 746600 -2.9716058 -2.9716058 -0.1330889 -0.08225934 -0.234848 -0.082159353 -2.9716058 0 746700 -2.9716077 -2.9716077 0.065562261 0.097162478 0.069778849 0.029745455 -2.9716077 0 746800 -2.9716079 -2.9716079 -0.053958709 -0.052727969 -0.048909556 -0.060238601 -2.9716079 0 746900 -2.971608 -2.971608 0.019046792 0.012408852 0.018212108 0.026519418 -2.971608 0 747000 -2.971608 -2.971608 5.102013e-05 -0.00030627325 -3.4573541e-05 0.00049390718 -2.971608 0 747100 -2.971608 -2.971608 2.5731262e-05 -2.1421172e-05 6.4738379e-06 9.2141121e-05 -2.971608 0 747200 -2.971608 -2.971608 2.0171568e-06 2.1785038e-06 2.7263069e-06 1.1466598e-06 -2.971608 0 747300 -2.971608 -2.971608 -4.9473421e-09 -5.6195423e-09 -3.0368911e-08 2.1146427e-08 -2.971608 0 747336 -2.971608 -2.971608 8.9117641e-11 1.0558228e-09 3.2350651e-10 -1.1119764e-09 -2.971608 0 Loop time of 5.21607 on 1 procs for 779 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 = -2.97154368769 -2.97160799025 -2.97160799025 Force two-norm initial, final = 0.0168484 2.20118e-12 Force max component initial, final = 0.0163191 1.53161e-12 Final line search alpha, max atom move = 1 1.53161e-12 Iterations, force evaluations = 779 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0591 | 5.0591 | 5.0591 | 0.0 | 96.99 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.05 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 0.75 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.114 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 747336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747336 -2.9727325 -2.9727325 -4.4651128 0.91903689 -0.033488 -14.280887 -2.9727325 0 747400 -2.9728268 -2.9728268 0.28012384 0.27598043 -0.00085878053 0.56524986 -2.9728268 0 747500 -2.9728281 -2.9728281 -0.041314015 0.16283937 0.050453762 -0.33723517 -2.9728281 0 747600 -2.9728283 -2.9728283 0.018988942 0.036605955 -0.095192853 0.11555373 -2.9728283 0 747700 -2.9728284 -2.9728284 -0.0038019109 -0.025348226 0.013986722 -4.4228448e-05 -2.9728284 0 747800 -2.9728284 -2.9728284 0.0097105154 0.010191562 0.010435898 0.0085040853 -2.9728284 0 747900 -2.9728284 -2.9728284 -0.00011952848 -7.9585938e-06 -0.0002225329 -0.00012809394 -2.9728284 0 748000 -2.9728284 -2.9728284 -4.6851347e-06 3.5242365e-05 -4.9027243e-05 -2.7052593e-07 -2.9728284 0 748036 -2.9728284 -2.9728284 1.5023867e-06 1.646045e-06 9.6551954e-07 1.8955954e-06 -2.9728284 0 Loop time of 4.64743 on 1 procs for 700 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 = -2.97273249971 -2.97282836355 -2.97282836355 Force two-norm initial, final = 0.0203084 4.24073e-09 Force max component initial, final = 0.019664 2.61012e-09 Final line search alpha, max atom move = 1 2.61012e-09 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5076 | 4.5076 | 4.5076 | 0.0 | 96.99 Neigh | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 0.04 Comm | 0.035039 | 0.035039 | 0.035039 | 0.0 | 0.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1021 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 748036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748036 -2.97417 -2.97417 -5.2829275 0.82001477 0.010350214 -16.679148 -2.97417 0 748100 -2.9742999 -2.9742999 -0.58606336 -0.71419122 -0.36218204 -0.68181681 -2.9742999 0 748200 -2.974303 -2.974303 0.21971439 0.29240586 0.21684219 0.14989513 -2.974303 0 748300 -2.9743038 -2.9743038 -0.13729237 -0.055050568 -0.22320279 -0.13362374 -2.9743038 0 748400 -2.9743042 -2.9743042 0.17511864 0.17424806 0.10887338 0.24223449 -2.9743042 0 748500 -2.9743043 -2.9743043 0.00040399543 0.0021150607 -0.0045365811 0.0036335067 -2.9743043 0 748600 -2.9743043 -2.9743043 -0.00020654662 -0.00030327053 -0.00024422376 -7.214557e-05 -2.9743043 0 748700 -2.9743043 -2.9743043 -3.1359134e-06 7.4024465e-06 -4.0572414e-06 -1.2752945e-05 -2.9743043 0 748740 -2.9743043 -2.9743043 2.5465761e-07 7.3525424e-07 8.3554422e-07 -8.0682563e-07 -2.9743043 0 Loop time of 4.59004 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97416997298 -2.97430428096 -2.97430428096 Force two-norm initial, final = 0.0237058 2.59885e-09 Force max component initial, final = 0.0229572 1.14957e-09 Final line search alpha, max atom move = 0.5 5.74787e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4497 | 4.4497 | 4.4497 | 0.0 | 96.94 Neigh | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 0.10 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 0.76 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.1001 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748740 -2.9758675 -2.9758675 -6.0751802 0.65529305 0.090905544 -18.971739 -2.9758675 0 748800 -2.9760428 -2.9760428 -1.0507626 0.073901375 -1.2236002 -2.0025889 -2.9760428 0 748900 -2.9760457 -2.9760457 -0.17232605 -0.25054345 -0.021195393 -0.2452393 -2.9760457 0 749000 -2.9760458 -2.9760458 -0.042633611 0.0218457 -0.067520174 -0.082226357 -2.9760458 0 749100 -2.9760458 -2.9760458 -0.00043514293 -0.046985726 0.031998176 0.01368212 -2.9760458 0 749200 -2.9760458 -2.9760458 -0.0028128297 0.014116542 -0.01005436 -0.012500671 -2.9760458 0 749300 -2.9760458 -2.9760458 0.00040354307 0.00080664066 0.0001234867 0.00028050184 -2.9760458 0 749400 -2.9760458 -2.9760458 -4.3463941e-06 -2.313362e-05 2.4757204e-06 7.6187172e-06 -2.9760458 0 749408 -2.9760458 -2.9760458 -2.7621009e-05 -3.5605669e-05 -2.0049544e-05 -2.7207814e-05 -2.9760458 0 Loop time of 4.41065 on 1 procs for 668 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 = -2.97586752409 -2.97604581244 -2.97604581244 Force two-norm initial, final = 0.0269571 7.40288e-08 Force max component initial, final = 0.0261007 4.89561e-08 Final line search alpha, max atom move = 1 4.89561e-08 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2779 | 4.2779 | 4.2779 | 0.0 | 96.99 Neigh | 0.0043824 | 0.0043824 | 0.0043824 | 0.0 | 0.10 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 0.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.02 Other | | 0.09522 | | | 2.16 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: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749408 -2.9778283 -2.9778283 -6.8851266 0.33507231 0.14347734 -21.133929 -2.9778283 0 749500 -2.9780502 -2.9780502 -0.63178268 -0.35891843 -1.2071065 -0.32932305 -2.9780502 0 749600 -2.9780542 -2.9780542 0.1457713 0.19908531 0.068474147 0.16975446 -2.9780542 0 749700 -2.9780543 -2.9780543 -0.021062796 0.016656757 0.025909974 -0.10575512 -2.9780543 0 749800 -2.9780543 -2.9780543 0.0090138676 0.041155919 -0.0016372759 -0.012477041 -2.9780543 0 749900 -2.9780543 -2.9780543 -0.017940437 0.0060464891 -0.055937377 -0.0039304224 -2.9780543 0 750000 -2.9780543 -2.9780543 0.010821251 0.014625031 0.011892032 0.0059466892 -2.9780543 0 750100 -2.9780543 -2.9780543 -0.0074961172 -0.0063368669 -0.0069770957 -0.0091743888 -2.9780543 0 750135 -2.9780543 -2.9780543 0.0013006998 0.0013193514 0.0015327958 0.0010499522 -2.9780543 0 Loop time of 4.84381 on 1 procs for 727 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97782830356 -2.97805434133 -2.97805434133 Force two-norm initial, final = 0.030021 3.19716e-06 Force max component initial, final = 0.0290602 2.10658e-06 Final line search alpha, max atom move = 1 2.10658e-06 Iterations, force evaluations = 727 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6933 | 4.6933 | 4.6933 | 0.0 | 96.89 Neigh | 0.0077894 | 0.0077894 | 0.0077894 | 0.0 | 0.16 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 0.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1042 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750135 -2.9800417 -2.9800417 -7.6258097 -0.22499853 0.27213784 -22.924568 -2.9800417 0 750200 -2.9803078 -2.9803078 -0.10507629 0.015924023 -0.28717483 -0.043978051 -2.9803078 0 750300 -2.9803128 -2.9803128 0.0073709414 0.026458553 -0.0015587258 -0.0027870031 -2.9803128 0 750400 -2.9803129 -2.9803129 0.0080963331 0.0070952126 0.0078682162 0.0093255704 -2.9803129 0 750500 -2.9803129 -2.9803129 -0.00013382235 -0.00056881209 -0.00057010949 0.00073745453 -2.9803129 0 750600 -2.9803129 -2.9803129 6.8215966e-05 9.3842777e-05 9.2634896e-05 1.8170223e-05 -2.9803129 0 750601 -2.9803129 -2.9803129 -7.2254253e-05 1.8388595e-06 8.2571608e-06 -0.00022685878 -2.9803129 0 Loop time of 3.13097 on 1 procs for 466 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 = -2.98004173675 -2.98031287869 -2.98031287869 Force two-norm initial, final = 0.0325715 3.21097e-07 Force max component initial, final = 0.0315041 3.11773e-07 Final line search alpha, max atom move = 1 3.11773e-07 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0311 | 3.0311 | 3.0311 | 0.0 | 96.81 Neigh | 0.0067501 | 0.0067501 | 0.0067501 | 0.0 | 0.22 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.02 Other | | 0.06883 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750601 -2.9824597 -2.9824597 -8.1214451 -0.9597016 0.5791945 -23.983828 -2.9824597 0 750700 -2.982762 -2.982762 -0.11617426 -0.26910424 0.28389304 -0.36331159 -2.982762 0 750800 -2.9827635 -2.9827635 0.012547058 -0.0087377409 -0.015439403 0.061818316 -2.9827635 0 750900 -2.9827636 -2.9827636 -0.048222493 0.069894833 -0.093041102 -0.12152121 -2.9827636 0 751000 -2.9827636 -2.9827636 0.012584469 0.037697777 -0.00092425845 0.00097988712 -2.9827636 0 751100 -2.9827636 -2.9827636 -0.002448336 -0.0051867691 -0.0095245654 0.0073663265 -2.9827636 0 751200 -2.9827636 -2.9827636 -0.00059848579 0.00030882422 0.00019901739 -0.002303299 -2.9827636 0 751300 -2.9827636 -2.9827636 0.00065007771 0.00038739248 0.00066316316 0.00089967748 -2.9827636 0 751400 -2.9827636 -2.9827636 -7.9740465e-05 -0.00012475161 -6.4094427e-05 -5.0375356e-05 -2.9827636 0 751457 -2.9827636 -2.9827636 -4.7498773e-07 5.3089077e-07 1.4921501e-06 -3.4480041e-06 -2.9827636 0 Loop time of 5.72575 on 1 procs for 856 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9824596512 -2.9827636458 -2.9827636458 Force two-norm initial, final = 0.0341235 6.79709e-09 Force max component initial, final = 0.0329394 4.7358e-09 Final line search alpha, max atom move = 0.5 2.3679e-09 Iterations, force evaluations = 856 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5436 | 5.5436 | 5.5436 | 0.0 | 96.82 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 0.22 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.1245 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751457 -2.9849791 -2.9849791 -8.230031 -1.8864008 1.1128668 -23.916559 -2.9849791 0 751500 -2.9852702 -2.9852702 0.67116888 3.199805 0.42181627 -1.6081147 -2.9852702 0 751600 -2.9852832 -2.9852832 -0.22348128 0.29424397 -0.078325819 -0.88636198 -2.9852832 0 751700 -2.9852858 -2.9852858 -0.098662219 0.0076192976 -0.52234096 0.21873501 -2.9852858 0 751800 -2.9852873 -2.9852873 -0.050185337 0.054576642 -0.074708644 -0.13042401 -2.9852873 0 751900 -2.9852882 -2.9852882 0.010504473 0.0066035946 0.0057722904 0.019137535 -2.9852882 0 752000 -2.9852882 -2.9852882 0.00021777984 0.00024284067 0.00020832493 0.00020217391 -2.9852882 0 752100 -2.9852882 -2.9852882 4.4286339e-05 1.2904067e-05 0.00026686002 -0.00014690507 -2.9852882 0 752200 -2.9852882 -2.9852882 1.9504294e-06 -1.2919883e-06 3.7377287e-06 3.4055478e-06 -2.9852882 0 752300 -2.9852882 -2.9852882 6.050066e-07 7.3104949e-07 4.3437245e-07 6.4959787e-07 -2.9852882 0 752400 -2.9852882 -2.9852882 4.1144938e-08 6.6281133e-08 2.5671946e-08 3.1481735e-08 -2.9852882 0 752500 -2.9852882 -2.9852882 4.2355757e-09 -2.5770552e-09 1.6166974e-08 -8.831915e-10 -2.9852882 0 752518 -2.9852882 -2.9852882 3.3681431e-10 3.7111295e-09 -8.0655954e-10 -1.894127e-09 -2.9852882 0 Loop time of 6.97478 on 1 procs for 1061 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98497910698 -2.98528820693 -2.98528820693 Force two-norm initial, final = 0.034147 6.67687e-12 Force max component initial, final = 0.0328261 5.08991e-12 Final line search alpha, max atom move = 0.5 2.54496e-12 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7597 | 6.7597 | 6.7597 | 0.0 | 96.92 Neigh | 0.0099568 | 0.0099568 | 0.0099568 | 0.0 | 0.14 Comm | 0.052946 | 0.052946 | 0.052946 | 0.0 | 0.76 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.02 Other | | 0.1508 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752518 -2.9874152 -2.9874152 -7.9317082 -3.0839244 1.7600926 -22.471293 -2.9874152 0 752600 -2.987669 -2.987669 -1.2196881 -1.6550094 -0.63614628 -1.3679086 -2.987669 0 752700 -2.9876843 -2.9876843 0.066266658 0.42038147 -0.63342624 0.41184475 -2.9876843 0 752800 -2.9876866 -2.9876866 -0.01638639 0.2431064 -0.038467308 -0.25379826 -2.9876866 0 752900 -2.9876875 -2.9876875 0.023203862 0.047195023 0.08946815 -0.067051586 -2.9876875 0 753000 -2.9876875 -2.9876875 0.0088624696 -0.0022003172 -0.011337883 0.040125609 -2.9876875 0 753100 -2.9876875 -2.9876875 0.0027116212 0.0056494657 0.0027790348 -0.00029363674 -2.9876875 0 753200 -2.9876875 -2.9876875 0.00040818574 -5.4246654e-05 -0.00029766568 0.0015764696 -2.9876875 0 753222 -2.9876875 -2.9876875 -5.3874916e-05 -0.00016072162 -9.056162e-05 8.9658487e-05 -2.9876875 0 Loop time of 4.71481 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98741515839 -2.9876875181 -2.9876875181 Force two-norm initial, final = 0.0323254 3.45198e-07 Force max component initial, final = 0.0308235 2.20319e-07 Final line search alpha, max atom move = 0.5 1.1016e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5683 | 4.5683 | 4.5683 | 0.0 | 96.89 Neigh | 0.0079677 | 0.0079677 | 0.0079677 | 0.0 | 0.17 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.02 Other | | 0.1017 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 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 : 753222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753222 -2.9894993 -2.9894993 -6.5824759 -4.3211546 2.9230403 -18.349313 -2.9894993 0 753300 -2.9896755 -2.9896755 -0.20289428 0.0037499197 0.58563208 -1.1980648 -2.9896755 0 753400 -2.9896852 -2.9896852 -0.21453748 -0.33193836 -0.52732206 0.21564799 -2.9896852 0 753500 -2.9896862 -2.9896862 0.092484754 0.13619974 0.13117944 0.01007508 -2.9896862 0 753600 -2.9896863 -2.9896863 0.083140785 0.088786148 0.041955941 0.11868027 -2.9896863 0 753700 -2.9896864 -2.9896864 -0.0064521855 0.012389261 -0.00070373996 -0.031042078 -2.9896864 0 753800 -2.9896864 -2.9896864 -0.0011998857 -0.0029161476 -0.00270573 0.0020222205 -2.9896864 0 753900 -2.9896864 -2.9896864 6.6475952e-05 5.652979e-05 8.7222304e-05 5.5675762e-05 -2.9896864 0 753926 -2.9896864 -2.9896864 4.0259178e-06 1.1224731e-05 1.2084876e-05 -1.1231854e-05 -2.9896864 0 Loop time of 4.80181 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98949933683 -2.98968638686 -2.98968638686 Force two-norm initial, final = 0.0270935 5.32333e-08 Force max component initial, final = 0.0251554 1.65578e-08 Final line search alpha, max atom move = 0.5 8.2789e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6548 | 4.6548 | 4.6548 | 0.0 | 96.94 Neigh | 0.0060852 | 0.0060852 | 0.0060852 | 0.0 | 0.13 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 0.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.1041 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753926 -2.990929 -2.990929 -4.6301279 -5.5316693 4.1511588 -12.509873 -2.990929 0 754000 -2.9910104 -2.9910104 -0.89479311 -0.43018666 -1.4070197 -0.84717298 -2.9910104 0 754100 -2.9910124 -2.9910124 0.00076478843 0.0090061113 -0.016887072 0.010175326 -2.9910124 0 754200 -2.9910125 -2.9910125 0.049046328 0.059135293 0.039470735 0.048532955 -2.9910125 0 754300 -2.9910125 -2.9910125 0.0031189758 0.0028357101 -6.1504591e-05 0.006582722 -2.9910125 0 754400 -2.9910125 -2.9910125 -1.1638059e-05 -2.8475723e-05 -8.8107408e-05 8.1668955e-05 -2.9910125 0 754500 -2.9910125 -2.9910125 -1.659768e-05 -2.5599188e-05 -2.8299395e-05 4.1055417e-06 -2.9910125 0 754600 -2.9910125 -2.9910125 -4.2375199e-06 -2.7391686e-06 -4.531825e-06 -5.4415662e-06 -2.9910125 0 754630 -2.9910125 -2.9910125 1.2400604e-08 -9.1714391e-09 -1.3052728e-08 5.9425978e-08 -2.9910125 0 Loop time of 4.83423 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99092895801 -2.99101245808 -2.99101245808 Force two-norm initial, final = 0.0201679 1.25989e-10 Force max component initial, final = 0.0171423 8.14386e-11 Final line search alpha, max atom move = 0.5 4.07193e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6835 | 4.6835 | 4.6835 | 0.0 | 96.88 Neigh | 0.0086148 | 0.0086148 | 0.0086148 | 0.0 | 0.18 Comm | 0.036282 | 0.036282 | 0.036282 | 0.0 | 0.75 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.1049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 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 : 754630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754630 -2.9915118 -2.9915118 -1.9583107 -6.2268313 5.3259174 -4.9740183 -2.9915118 0 754700 -2.991526 -2.991526 0.010595382 -0.046378498 0.0048941091 0.073270535 -2.991526 0 754800 -2.9915262 -2.9915262 -9.1410363e-05 0.0015389333 -0.002902352 0.0010891876 -2.9915262 0 754900 -2.9915262 -2.9915262 -0.00038992519 0.00056104486 -9.510832e-05 -0.0016357121 -2.9915262 0 754985 -2.9915262 -2.9915262 -1.608131e-08 6.403105e-06 -4.12269e-06 -2.3286589e-06 -2.9915262 0 Loop time of 2.35434 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99151184033 -2.99152619956 -2.99152619956 Force two-norm initial, final = 0.0132683 1.03447e-07 Force max component initial, final = 0.00853017 1.99259e-08 Final line search alpha, max atom move = 0.5 9.96294e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2874 | 2.2874 | 2.2874 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.72 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Other | | 0.04956 | | | 2.10 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754985 -2.9912873 -2.9912873 0.84957557 -5.9556922 6.2018358 2.3025831 -2.9912873 0 755000 -2.9912917 -2.9912917 0.27713277 0.34160661 0.19533738 0.29445432 -2.9912917 0 755100 -2.9912921 -2.9912921 0.12115972 0.054824538 0.15621939 0.15243524 -2.9912921 0 755200 -2.9912921 -2.9912921 0.010049452 0.0087838612 0.014976178 0.0063883174 -2.9912921 0 755300 -2.9912921 -2.9912921 0.0043925 0.0065251798 0.0052333574 0.0014189627 -2.9912921 0 755340 -2.9912921 -2.9912921 -1.3210784e-06 3.7580186e-05 -2.3167163e-05 -1.8376258e-05 -2.9912921 0 Loop time of 2.41306 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99128728808 -2.99129212978 -2.99129212978 Force two-norm initial, final = 0.0122267 5.93658e-07 Force max component initial, final = 0.00849496 1.12812e-07 Final line search alpha, max atom move = 0.5 5.64062e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.343 | 2.343 | 2.343 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017825 | 0.017825 | 0.017825 | 0.0 | 0.74 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Other | | 0.05183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755340 -2.9905161 -2.9905161 3.0665123 -5.0866095 6.5684974 7.717649 -2.9905161 0 755400 -2.9905441 -2.9905441 0.018492424 -0.37288001 0.0092370453 0.41912023 -2.9905441 0 755500 -2.9905456 -2.9905456 -0.04394158 0.11794645 -0.20608043 -0.04369076 -2.9905456 0 755600 -2.9905456 -2.9905456 0.0017796524 0.00047149988 0.015685476 -0.010818019 -2.9905456 0 755700 -2.9905456 -2.9905456 0.00026160201 -0.0009471883 0.0031078518 -0.0013758575 -2.9905456 0 755800 -2.9905456 -2.9905456 -0.0045078048 -0.0043857416 -0.002220263 -0.0069174097 -2.9905456 0 755900 -2.9905456 -2.9905456 -0.00026265305 -0.00064867139 -0.00031456885 0.00017528109 -2.9905456 0 756000 -2.9905456 -2.9905456 8.6551205e-05 -0.00020096666 -0.0001980318 0.00065865208 -2.9905456 0 756001 -2.9905456 -2.9905456 0.00034608558 0.00032642281 0.00047222625 0.00023960768 -2.9905456 0 Loop time of 4.3665 on 1 procs for 661 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 = -2.99051607731 -2.99054560545 -2.99054560545 Force two-norm initial, final = 0.0158123 8.5436e-07 Force max component initial, final = 0.0105717 6.46838e-07 Final line search alpha, max atom move = 1 6.46838e-07 Iterations, force evaluations = 661 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2366 | 4.2366 | 4.2366 | 0.0 | 97.03 Neigh | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.04 Comm | 0.032739 | 0.032739 | 0.032739 | 0.0 | 0.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.09452 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756001 -2.9895044 -2.9895044 3.9308754 -4.5559276 5.9417937 10.40676 -2.9895044 0 756100 -2.9895536 -2.9895536 -0.40040058 -0.65050271 -0.25545731 -0.29524172 -2.9895536 0 756200 -2.9895544 -2.9895544 0.013983909 -0.0064990321 0.0090407365 0.039410024 -2.9895544 0 756300 -2.9895544 -2.9895544 0.0059485224 0.025500604 -0.0079610924 0.00030605603 -2.9895544 0 756400 -2.9895544 -2.9895544 0.002555442 0.0089514003 0.002353129 -0.0036382032 -2.9895544 0 756500 -2.9895544 -2.9895544 0.0018159949 0.0038992465 0.00047756507 0.0010711732 -2.9895544 0 756549 -2.9895544 -2.9895544 9.6315599e-05 0.00026182657 0.00010431408 -7.7193855e-05 -2.9895544 0 Loop time of 3.67182 on 1 procs for 548 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98950437727 -2.98955439712 -2.98955439712 Force two-norm initial, final = 0.0180071 4.91614e-07 Force max component initial, final = 0.0142578 3.58869e-07 Final line search alpha, max atom move = 0.5 1.79434e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5602 | 3.5602 | 3.5602 | 0.0 | 96.96 Neigh | 0.003557 | 0.003557 | 0.003557 | 0.0 | 0.10 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 0.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.02 Other | | 0.07967 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756549 -2.9884768 -2.9884768 3.9548665 -3.7488893 5.1137097 10.499779 -2.9884768 0 756600 -2.9885272 -2.9885272 0.21055905 0.10089684 0.32301914 0.20776116 -2.9885272 0 756700 -2.9885289 -2.9885289 0.0070712841 -0.0017911152 -0.0080725235 0.031077491 -2.9885289 0 756800 -2.9885289 -2.9885289 -0.0019995718 0.0054530039 -0.014644491 0.0031927721 -2.9885289 0 756900 -2.9885289 -2.9885289 -2.913844e-05 -2.9383729e-05 -2.7415467e-05 -3.0616125e-05 -2.9885289 0 756902 -2.9885289 -2.9885289 2.2731888e-05 7.5360989e-07 4.8031863e-05 1.9410191e-05 -2.9885289 0 Loop time of 2.40953 on 1 procs for 353 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98847675733 -2.98852890057 -2.98852890057 Force two-norm initial, final = 0.0173034 9.29905e-08 Force max component initial, final = 0.0143885 6.58294e-08 Final line search alpha, max atom move = 0.5 3.29147e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3357 | 2.3357 | 2.3357 | 0.0 | 96.94 Neigh | 0.0035515 | 0.0035515 | 0.0035515 | 0.0 | 0.15 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.75 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Other | | 0.05174 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756902 -2.9875659 -2.9875659 3.600154 -2.8722401 4.1829188 9.4897832 -2.9875659 0 757000 -2.987607 -2.987607 0.16942116 0.019641829 0.31124616 0.1773755 -2.987607 0 757100 -2.9876081 -2.9876081 -0.0074778464 -0.033481717 -0.033116027 0.044164205 -2.9876081 0 757200 -2.9876081 -2.9876081 -0.011123416 0.016657134 -0.037256161 -0.012771222 -2.9876081 0 757300 -2.9876081 -2.9876081 -0.019732599 -0.0035067569 -0.028224193 -0.027466848 -2.9876081 0 757400 -2.9876081 -2.9876081 -0.00087338451 -0.00064695957 -0.0010353078 -0.00093788618 -2.9876081 0 757500 -2.9876081 -2.9876081 -0.0010158472 -0.0013314802 -0.00091533091 -0.00080073062 -2.9876081 0 757600 -2.9876081 -2.9876081 -5.3215295e-05 -7.05866e-05 -5.6726359e-05 -3.2332927e-05 -2.9876081 0 757608 -2.9876081 -2.9876081 1.3082558e-08 6.2976224e-09 1.3309085e-07 -1.001408e-07 -2.9876081 0 Loop time of 4.6408 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98756590799 -2.98760813469 -2.98760813469 Force two-norm initial, final = 0.0152024 1.18032e-08 Force max component initial, final = 0.0130073 2.65516e-09 Final line search alpha, max atom move = 0.5 1.32758e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5001 | 4.5001 | 4.5001 | 0.0 | 96.97 Neigh | 0.0047193 | 0.0047193 | 0.0047193 | 0.0 | 0.10 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 0.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757608 -2.9868504 -2.9868504 2.8650509 -1.9953628 3.0446559 7.5458597 -2.9868504 0 757700 -2.9868764 -2.9868764 -0.0042313641 -0.076307445 0.17680254 -0.11318918 -2.9868764 0 757800 -2.986877 -2.986877 -0.047516299 -0.059357912 -0.053562578 -0.029628407 -2.986877 0 757900 -2.986877 -2.986877 0.0087959898 0.00094919414 0.01598022 0.0094585558 -2.986877 0 758000 -2.986877 -2.986877 0.015126985 0.0052376181 0.021261418 0.018881919 -2.986877 0 758100 -2.986877 -2.986877 -0.0023453266 0.0030488421 -0.0068711074 -0.0032137145 -2.986877 0 758200 -2.986877 -2.986877 -2.0845878e-05 -0.0017511308 0.0010149439 0.00067364923 -2.986877 0 758300 -2.986877 -2.986877 0.00054989576 0.00061751132 0.00092497483 0.00010720113 -2.986877 0 758314 -2.986877 -2.986877 -7.5319778e-08 3.7852629e-07 6.4154424e-08 -6.6864005e-07 -2.986877 0 Loop time of 4.68322 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.986850394 -2.98687698211 -2.98687698211 Force two-norm initial, final = 0.0118487 1.16349e-07 Force max component initial, final = 0.0103451 2.85721e-08 Final line search alpha, max atom move = 0.5 1.4286e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5412 | 4.5412 | 4.5412 | 0.0 | 96.97 Neigh | 0.003937 | 0.003937 | 0.003937 | 0.0 | 0.08 Comm | 0.035265 | 0.035265 | 0.035265 | 0.0 | 0.75 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758314 -2.986369 -2.986369 1.9315021 -1.2928459 1.9727411 5.114611 -2.986369 0 758400 -2.9863812 -2.9863812 -0.10095442 -0.11649931 0.043519988 -0.22988394 -2.9863812 0 758500 -2.9863813 -2.9863813 -0.0060907691 -0.0057596208 0.000391184 -0.01290387 -2.9863813 0 758600 -2.9863813 -2.9863813 7.4203011e-05 0.0025749314 -0.0017953331 -0.00055698931 -2.9863813 0 758669 -2.9863813 -2.9863813 -7.5497189e-08 -1.1975957e-06 4.8309793e-07 4.8800615e-07 -2.9863813 0 Loop time of 2.40606 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98636898285 -2.98638127566 -2.98638127566 Force two-norm initial, final = 0.00796838 5.88104e-08 Force max component initial, final = 0.00701312 2.07243e-08 Final line search alpha, max atom move = 0.5 1.03621e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3354 | 2.3354 | 2.3354 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.75 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Other | | 0.05224 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758669 -2.9861401 -2.9861401 0.90085246 -0.66524285 0.92246311 2.4453371 -2.9861401 0 758700 -2.9861428 -2.9861428 0.1048252 0.39617051 -0.034635989 -0.04705892 -2.9861428 0 758800 -2.986143 -2.986143 0.03181731 0.036457986 0.0074619106 0.051532034 -2.986143 0 758900 -2.986143 -2.986143 0.0017381814 9.313668e-05 0.0022784798 0.0028429278 -2.986143 0 759000 -2.986143 -2.986143 0.00058172454 0.00070837694 0.0016287903 -0.00059199365 -2.986143 0 759024 -2.986143 -2.986143 -6.2461077e-07 1.3173705e-05 -8.8701179e-06 -6.1774194e-06 -2.986143 0 Loop time of 2.30652 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98614011295 -2.98614297959 -2.98614297959 Force two-norm initial, final = 0.00381636 3.46032e-07 Force max component initial, final = 0.00335342 9.77493e-08 Final line search alpha, max atom move = 0.5 4.88746e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2395 | 2.2395 | 2.2395 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 0.73 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Other | | 0.04967 | | | 2.15 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: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759024 -2.9861704 -2.9861704 -0.12781636 -0.0064543447 -0.10542123 -0.2715735 -2.9861704 0 759100 -2.9861704 -2.9861704 0.017894858 0.015392455 0.01675497 0.021537149 -2.9861704 0 759200 -2.9861704 -2.9861704 -0.00019926442 0.001581951 1.9045345e-05 -0.0021987896 -2.9861704 0 759300 -2.9861704 -2.9861704 -0.00026345513 -0.00036117564 -0.00043851309 9.3233505e-06 -2.9861704 0 759360 -2.9861704 -2.9861704 -0.00037248154 0.00015307175 -0.0002972361 -0.00097328026 -2.9861704 0 Loop time of 2.23308 on 1 procs for 336 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 = -2.98617041189 -2.98617044171 -2.98617044171 Force two-norm initial, final = 0.00040979 1.47129e-06 Force max component initial, final = 0.000372444 1.33479e-06 Final line search alpha, max atom move = 1 1.33479e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Other | | 0.04816 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759360 -2.9864596 -2.9864596 -1.0765106 0.75494146 -1.0907712 -2.8937019 -2.9864596 0 759400 -2.9864635 -2.9864635 -0.25152386 0.069854365 -0.31992085 -0.50450509 -2.9864635 0 759500 -2.9864637 -2.9864637 4.9893255e-05 -0.0010807338 -0.0030867916 0.0043172052 -2.9864637 0 759600 -2.9864637 -2.9864637 4.1759885e-05 -0.0001526415 0.00014048141 0.00013743975 -2.9864637 0 759700 -2.9864637 -2.9864637 1.601999e-05 3.0004463e-05 1.0155179e-05 7.900328e-06 -2.9864637 0 759715 -2.9864637 -2.9864637 -1.6171909e-09 1.5716473e-07 -8.71606e-08 -7.4855705e-08 -2.9864637 0 Loop time of 2.33057 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98645964956 -2.98646368285 -2.98646368285 Force two-norm initial, final = 0.00449997 2.86819e-09 Force max component initial, final = 0.00396848 8.82923e-10 Final line search alpha, max atom move = 0.5 4.41461e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2615 | 2.2615 | 2.2615 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.05051 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759715 -2.9869989 -2.9869989 -2.0125978 1.4006624 -2.0656735 -5.3727823 -2.9869989 0 759800 -2.9870125 -2.9870125 0.24676886 0.25545416 0.12892712 0.35592529 -2.9870125 0 759900 -2.9870129 -2.9870129 -0.0056268019 0.059252929 -0.046403929 -0.029729405 -2.9870129 0 760000 -2.987013 -2.987013 -0.041756638 -0.10684143 -0.0080530732 -0.010375412 -2.987013 0 760100 -2.987013 -2.987013 0.023552719 0.0046273259 0.036307749 0.029723081 -2.987013 0 760200 -2.987013 -2.987013 -0.00036731865 0.00053954822 0.00048503794 -0.0021265421 -2.987013 0 760300 -2.987013 -2.987013 -3.2427841e-05 -1.1402943e-06 -0.0001195116 2.3368372e-05 -2.987013 0 760322 -2.987013 -2.987013 -1.0351189e-05 -2.224412e-06 -1.2773654e-05 -1.6055501e-05 -2.987013 0 Loop time of 4.03832 on 1 procs for 607 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 = -2.98699890407 -2.98701302728 -2.98701302728 Force two-norm initial, final = 0.00837361 3.07239e-08 Force max component initial, final = 0.00736784 2.20178e-08 Final line search alpha, max atom move = 1 2.20178e-08 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9168 | 3.9168 | 3.9168 | 0.0 | 96.99 Neigh | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.04 Comm | 0.030511 | 0.030511 | 0.030511 | 0.0 | 0.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 Other | | 0.08851 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 760322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760322 -2.987764 -2.987764 -2.845046 1.9943995 -3.0172855 -7.5122519 -2.987764 0 760400 -2.9877913 -2.9877913 -0.34737888 -0.52013458 -0.6930595 0.17105745 -2.9877913 0 760500 -2.9877922 -2.9877922 -0.1660024 -0.12032697 -0.24703978 -0.13064047 -2.9877922 0 760600 -2.9877922 -2.9877922 -0.0062450472 -0.0061200174 0.0075020796 -0.020117204 -2.9877922 0 760700 -2.9877923 -2.9877923 -0.001580908 -0.0073642466 0.0011575678 0.0014639549 -2.9877923 0 760800 -2.9877923 -2.9877923 0.0020204389 0.00077094731 0.019922624 -0.014632255 -2.9877923 0 760900 -2.9877923 -2.9877923 -0.0010963629 -0.0018696795 -0.0038292951 0.002409886 -2.9877923 0 761000 -2.9877923 -2.9877923 7.9156186e-05 0.0004243046 -9.4819993e-05 -9.2016052e-05 -2.9877923 0 761028 -2.9877923 -2.9877923 -1.0806911e-06 -7.11568e-07 -3.6515571e-06 1.1210518e-06 -2.9877923 0 Loop time of 4.77847 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98776404435 -2.98779225814 -2.98779225814 Force two-norm initial, final = 0.0117824 2.22316e-07 Force max component initial, final = 0.0103004 4.82294e-08 Final line search alpha, max atom move = 0.5 2.41147e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6365 | 4.6365 | 4.6365 | 0.0 | 97.03 Neigh | 0.0024397 | 0.0024397 | 0.0024397 | 0.0 | 0.05 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 0.75 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.103 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 761028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761028 -2.9887078 -2.9887078 -3.3827644 2.7708125 -3.9108059 -9.0082999 -2.9887078 0 761100 -2.9887482 -2.9887482 -0.1964556 -0.97578155 -0.10359656 0.49001132 -2.9887482 0 761200 -2.9887497 -2.9887497 -0.077523795 -0.083191044 -0.050647277 -0.098733065 -2.9887497 0 761300 -2.9887498 -2.9887498 -0.015195089 -0.018111098 -0.022915472 -0.0045586991 -2.9887498 0 761400 -2.9887498 -2.9887498 -0.027106114 -0.020073194 -0.019547152 -0.041697996 -2.9887498 0 761500 -2.9887498 -2.9887498 -0.0010380489 -0.0041042818 -0.0068770347 0.0078671697 -2.9887498 0 761600 -2.9887498 -2.9887498 0.00032822704 0.00034755437 0.00035031623 0.00028681053 -2.9887498 0 761700 -2.9887498 -2.9887498 -9.2059132e-06 6.2385867e-06 1.511565e-05 -4.8971976e-05 -2.9887498 0 761794 -2.9887498 -2.9887498 1.2870482e-07 1.3176129e-06 -2.2855777e-06 1.3540793e-06 -2.9887498 0 Loop time of 5.00654 on 1 procs for 766 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 = -2.98870780927 -2.98874980394 -2.98874980394 Force two-norm initial, final = 0.0144127 4.79674e-09 Force max component initial, final = 0.0123495 3.13284e-09 Final line search alpha, max atom move = 1 3.13284e-09 Iterations, force evaluations = 766 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8557 | 4.8557 | 4.8557 | 0.0 | 96.99 Neigh | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.05 Comm | 0.037736 | 0.037736 | 0.037736 | 0.0 | 0.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.1096 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 761794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761794 -2.9897426 -2.9897426 -3.6419817 3.5403556 -4.770425 -9.6958757 -2.9897426 0 761800 -2.9897763 -2.9897763 -1.0555456 -1.26209 -0.97218284 -0.93236406 -2.9897763 0 761900 -2.9897922 -2.9897922 0.002468949 0.021273642 -0.0055544573 -0.0083123379 -2.9897922 0 762000 -2.9897923 -2.9897923 0.018630058 0.0180493 0.031436509 0.0064043652 -2.9897923 0 762100 -2.9897923 -2.9897923 -0.0010426323 -0.00014460943 -0.00063530147 -0.0023479861 -2.9897923 0 762200 -2.9897923 -2.9897923 -5.783274e-05 -4.4678252e-05 -0.00013379336 4.9733921e-06 -2.9897923 0 762259 -2.9897923 -2.9897923 3.8735183e-05 1.8025216e-05 4.9195454e-05 4.8984879e-05 -2.9897923 0 Loop time of 3.10009 on 1 procs for 465 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 = -2.98974255406 -2.98979227466 -2.98979227466 Force two-norm initial, final = 0.0160328 1.03786e-07 Force max component initial, final = 0.0132893 6.74196e-08 Final line search alpha, max atom move = 1 6.74196e-08 Iterations, force evaluations = 465 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0008 | 3.0008 | 3.0008 | 0.0 | 96.80 Neigh | 0.0069954 | 0.0069954 | 0.0069954 | 0.0 | 0.23 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 0.77 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.02 Other | | 0.0679 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762259 -2.9907226 -2.9907226 -3.5470449 4.2457083 -5.5141761 -9.3726671 -2.9907226 0 762300 -2.9907639 -2.9907639 -0.26803827 0.19157501 -0.085070679 -0.91061913 -2.9907639 0 762400 -2.9907672 -2.9907672 0.050501702 0.25201988 0.33999875 -0.44051353 -2.9907672 0 762500 -2.9907675 -2.9907675 0.023399103 0.030944549 0.0088127296 0.030440031 -2.9907675 0 762600 -2.9907675 -2.9907675 0.021546575 -0.00053369353 0.052879897 0.012293522 -2.9907675 0 762700 -2.9907675 -2.9907675 -0.0096402232 -0.016242426 -0.014973235 0.0022949908 -2.9907675 0 762800 -2.9907675 -2.9907675 -0.00019063751 6.6132031e-05 -0.00036334513 -0.00027469942 -2.9907675 0 762900 -2.9907675 -2.9907675 -3.907427e-05 -3.7491557e-05 -9.1596939e-06 -7.0571559e-05 -2.9907675 0 763000 -2.9907675 -2.9907675 2.3691056e-05 3.2908438e-05 1.9188034e-06 3.6245927e-05 -2.9907675 0 763027 -2.9907675 -2.9907675 1.2051137e-06 2.2821721e-06 -4.5270637e-07 1.7858753e-06 -2.9907675 0 Loop time of 5.07917 on 1 procs for 768 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99072264772 -2.99076751758 -2.99076751758 Force two-norm initial, final = 0.0163821 5.7933e-09 Force max component initial, final = 0.0128434 3.12593e-09 Final line search alpha, max atom move = 0.5 1.56296e-09 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9245 | 4.9245 | 4.9245 | 0.0 | 96.96 Neigh | 0.004277 | 0.004277 | 0.004277 | 0.0 | 0.08 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 0.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.02 Other | | 0.1102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763027 -2.9914274 -2.9914274 -2.3914462 5.1627245 -5.9837792 -6.3532837 -2.9914274 0 763100 -2.9914503 -2.9914503 0.19762976 0.22441089 0.26435205 0.10412636 -2.9914503 0 763200 -2.9914504 -2.9914504 -0.01968637 -0.015449377 -0.015293305 -0.028316429 -2.9914504 0 763300 -2.9914504 -2.9914504 -9.5541271e-05 -0.00044466027 -0.00043505221 0.00059308867 -2.9914504 0 763379 -2.9914504 -2.9914504 -4.534108e-06 -2.4482651e-05 -2.3535928e-05 3.4416255e-05 -2.9914504 0 Loop time of 2.37519 on 1 procs for 352 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99142742097 -2.99145038429 -2.99145038429 Force two-norm initial, final = 0.0141149 1.07363e-07 Force max component initial, final = 0.00870404 4.71526e-08 Final line search alpha, max atom move = 0.5 2.35763e-08 Iterations, force evaluations = 352 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3004 | 2.3004 | 2.3004 | 0.0 | 96.85 Neigh | 0.004719 | 0.004719 | 0.004719 | 0.0 | 0.20 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.76 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.02 Other | | 0.05152 | | | 2.17 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763379 -2.991568 -2.991568 -0.41374823 5.9327002 -6.0279878 -1.1459572 -2.991568 0 763400 -2.9915708 -2.9915708 0.0089941374 -0.01001586 -0.0033807015 0.040378974 -2.9915708 0 763500 -2.9915709 -2.9915709 0.0068329811 0.0032300068 0.0078936687 0.0093752677 -2.9915709 0 763600 -2.9915709 -2.9915709 0.00010250668 0.00057286301 9.5182325e-05 -0.00036052529 -2.9915709 0 763622 -2.9915709 -2.9915709 -0.00044318988 -0.0010175381 -0.00034204395 3.0012424e-05 -2.9915709 0 Loop time of 1.61161 on 1 procs for 243 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 = -2.9915679905 -2.99157086095 -2.99157086095 Force two-norm initial, final = 0.0117002 1.47737e-06 Force max component initial, final = 0.00825722 1.39343e-06 Final line search alpha, max atom move = 1 1.39343e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.564 | 1.564 | 1.564 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01216 | 0.01216 | 0.01216 | 0.0 | 0.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Other | | 0.0351 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 451.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763622 -2.9908928 -2.9908928 2.4403098 6.3474281 -5.5249704 6.4984716 -2.9908928 0 763700 -2.9909148 -2.9909148 0.083278353 0.30064038 -0.37135439 0.32054907 -2.9909148 0 763800 -2.9909152 -2.9909152 0.014663647 0.04485596 -0.0050978812 0.004232862 -2.9909152 0 763900 -2.9909152 -2.9909152 0.018434483 0.028923414 0.012199467 0.014180568 -2.9909152 0 764000 -2.9909152 -2.9909152 5.6358772e-05 0.00018447814 -2.2829958e-05 7.4281309e-06 -2.9909152 0 764100 -2.9909152 -2.9909152 2.4162786e-05 7.1371419e-06 2.9949892e-05 3.5401324e-05 -2.9909152 0 764200 -2.9909152 -2.9909152 3.811077e-06 6.6198438e-06 1.1322696e-05 -6.5093093e-06 -2.9909152 0 764300 -2.9909152 -2.9909152 -5.6512285e-09 -3.8425633e-08 -4.2261255e-08 6.3733203e-08 -2.9909152 0 764329 -2.9909152 -2.9909152 -1.9349386e-08 -1.9362104e-08 -1.9221745e-08 -1.9464309e-08 -2.9909152 0 Loop time of 4.67922 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99089276294 -2.99091524876 -2.99091524876 Force two-norm initial, final = 0.0147888 4.68931e-11 Force max component initial, final = 0.00890148 2.66606e-11 Final line search alpha, max atom move = 1 2.66606e-11 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5394 | 4.5394 | 4.5394 | 0.0 | 97.01 Neigh | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 0.05 Comm | 0.035422 | 0.035422 | 0.035422 | 0.0 | 0.76 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764329 -2.9893396 -2.9893396 5.7046955 6.1389108 -4.5294842 15.50466 -2.9893396 0 764400 -2.9894444 -2.9894444 -0.40580296 -1.0251877 0.40356872 -0.59578993 -2.9894444 0 764500 -2.9894485 -2.9894485 0.32713918 -0.02081392 0.6376523 0.36457917 -2.9894485 0 764600 -2.9894491 -2.9894491 -0.061586006 -0.089394136 -0.039053381 -0.056310501 -2.9894491 0 764700 -2.9894492 -2.9894492 0.0063277414 0.039813442 -0.044377895 0.023547678 -2.9894492 0 764800 -2.9894492 -2.9894492 -0.00050354677 0.0083583366 -0.006684697 -0.0031842798 -2.9894492 0 764900 -2.9894492 -2.9894492 -0.0013944552 -0.0013758554 -0.003139545 0.00033203492 -2.9894492 0 765000 -2.9894492 -2.9894492 0.00022755067 -0.00074879563 0.0013700857 6.1361952e-05 -2.9894492 0 765100 -2.9894492 -2.9894492 -0.00054533168 9.28874e-05 -0.00061862975 -0.0011102527 -2.9894492 0 765196 -2.9894492 -2.9894492 -6.7158604e-06 -6.8063852e-06 -1.3813838e-05 4.7264213e-07 -2.9894492 0 Loop time of 5.79089 on 1 procs for 867 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 = -2.98933958287 -2.98944918355 -2.98944918355 Force two-norm initial, final = 0.0244312 2.48054e-08 Force max component initial, final = 0.0212408 1.89343e-08 Final line search alpha, max atom move = 1 1.89343e-08 Iterations, force evaluations = 867 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6162 | 5.6162 | 5.6162 | 0.0 | 96.98 Neigh | 0.004688 | 0.004688 | 0.004688 | 0.0 | 0.08 Comm | 0.043821 | 0.043821 | 0.043821 | 0.0 | 0.76 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.02 Other | | 0.125 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765196 -2.9871154 -2.9871154 8.4299192 5.174414 -3.2836031 23.398947 -2.9871154 0 765200 -2.9871805 -2.9871805 -16.732384 -29.185963 -29.633692 8.6225015 -2.9871805 0 765300 -2.9873466 -2.9873466 -0.16021598 -0.070841534 -0.27391792 -0.13588849 -2.9873466 0 765400 -2.9873485 -2.9873485 -0.12554923 -0.17571017 -0.14953351 -0.051403992 -2.9873485 0 765500 -2.9873493 -2.9873493 -0.040317024 -0.07645295 -0.025060044 -0.019438077 -2.9873493 0 765600 -2.9873498 -2.9873498 -0.085771498 -0.065506207 -0.087363047 -0.10444524 -2.9873498 0 765700 -2.9873498 -2.9873498 0.016339754 0.029936827 0.0230987 -0.0040162651 -2.9873498 0 765800 -2.9873498 -2.9873498 0.0020082408 0.0044128813 -0.0062682621 0.0078801031 -2.9873498 0 765900 -2.9873498 -2.9873498 0.00039765162 -0.0051452278 -0.00022749615 0.0065656788 -2.9873498 0 766000 -2.9873498 -2.9873498 -0.0024157442 -0.003390846 -0.00012058018 -0.0037358065 -2.9873498 0 766100 -2.9873498 -2.9873498 -0.00041660274 -0.00062766491 -0.00039974906 -0.00022239424 -2.9873498 0 766200 -2.9873498 -2.9873498 -0.0001114912 -8.93083e-05 0.00022527024 -0.00047043554 -2.9873498 0 766258 -2.9873498 -2.9873498 1.1756245e-07 3.3235551e-06 2.1262206e-06 -5.0970884e-06 -2.9873498 0 Loop time of 7.06802 on 1 procs for 1062 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98711544052 -2.98734979403 -2.98734979403 Force two-norm initial, final = 0.0343623 5.26509e-08 Force max component initial, final = 0.0320657 1.03813e-08 Final line search alpha, max atom move = 0.5 5.19064e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8503 | 6.8503 | 6.8503 | 0.0 | 96.92 Neigh | 0.0090208 | 0.0090208 | 0.0090208 | 0.0 | 0.13 Comm | 0.054033 | 0.054033 | 0.054033 | 0.0 | 0.76 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.02 Other | | 0.1533 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 766258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766258 -2.9845683 -2.9845683 10.062773 3.8352924 -2.2029426 28.555968 -2.9845683 0 766300 -2.9848878 -2.9848878 -1.095843 0.26349229 -2.8511885 -0.69983268 -2.9848878 0 766400 -2.9848987 -2.9848987 -0.12732131 0.0025270284 -0.49357069 0.10907973 -2.9848987 0 766500 -2.9848996 -2.9848996 -0.21288974 -0.085813556 -0.27400458 -0.27885108 -2.9848996 0 766600 -2.9848998 -2.9848998 -0.0049770186 0.10002841 0.00086418328 -0.11582365 -2.9848998 0 766700 -2.9848999 -2.9848999 0.011482104 0.010986709 0.0086175159 0.014842087 -2.9848999 0 766800 -2.9848999 -2.9848999 8.8341354e-07 0.00052367194 -0.0003484638 -0.00017255789 -2.9848999 0 766900 -2.9848999 -2.9848999 -7.1101568e-06 3.1707917e-05 -2.5778525e-05 -2.7259862e-05 -2.9848999 0 766962 -2.9848999 -2.9848999 -5.3393378e-06 -8.9850905e-06 -2.2058599e-06 -4.8270631e-06 -2.9848999 0 Loop time of 4.60225 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98456827517 -2.98489991433 -2.98489991433 Force two-norm initial, final = 0.0411022 1.64017e-08 Force max component initial, final = 0.0391512 1.2327e-08 Final line search alpha, max atom move = 0.5 6.16349e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4557 | 4.4557 | 4.4557 | 0.0 | 96.82 Neigh | 0.0094965 | 0.0094965 | 0.0094965 | 0.0 | 0.21 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 0.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1008 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766962 -2.9819976 -2.9819976 10.608332 2.3691111 -1.3295093 30.785393 -2.9819976 0 767000 -2.9823497 -2.9823497 -0.0096930452 1.0646152 -2.6115509 1.5178566 -2.9823497 0 767100 -2.9823675 -2.9823675 -0.042487549 -0.011221705 -0.18227676 0.066035815 -2.9823675 0 767200 -2.9823678 -2.9823678 -0.048328488 -0.081897582 -0.0068369078 -0.056250974 -2.9823678 0 767300 -2.9823679 -2.9823679 0.010681702 0.013780565 0.036701715 -0.018437173 -2.9823679 0 767400 -2.9823679 -2.9823679 0.027664588 0.017376839 0.077692531 -0.012075606 -2.9823679 0 767500 -2.9823679 -2.9823679 -0.00021645825 -0.0003057786 -0.00011126558 -0.00023233056 -2.9823679 0 767600 -2.9823679 -2.9823679 8.4976249e-05 -3.5214756e-07 9.6536336e-05 0.00015874456 -2.9823679 0 767683 -2.9823679 -2.9823679 -1.0288949e-07 -9.7357431e-07 6.3699345e-07 2.7912391e-08 -2.9823679 0 Loop time of 4.7304 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98199760254 -2.98236789633 -2.98236789633 Force two-norm initial, final = 0.0439558 2.31062e-09 Force max component initial, final = 0.0422321 1.33656e-09 Final line search alpha, max atom move = 0.5 6.68279e-10 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5825 | 4.5825 | 4.5825 | 0.0 | 96.87 Neigh | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 0.17 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 0.76 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 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 : 767683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767683 -2.9795797 -2.9795797 10.261916 1.0345766 -0.74384079 30.495013 -2.9795797 0 767700 -2.9798864 -2.9798864 1.4836294 1.5991396 0.26089427 2.5908544 -2.9798864 0 767800 -2.9799315 -2.9799315 0.13048885 0.21172572 -0.61406978 0.79381062 -2.9799315 0 767900 -2.9799342 -2.9799342 0.11734418 0.12222583 0.30193897 -0.072132273 -2.9799342 0 768000 -2.979935 -2.979935 -0.072478582 -0.20793241 0.0085485693 -0.018051911 -2.979935 0 768100 -2.9799353 -2.9799353 -0.097485033 -0.10637392 -0.18903315 0.0029519716 -2.9799353 0 768200 -2.9799354 -2.9799354 0.0010269394 -0.0047075682 0.0062098296 0.0015785568 -2.9799354 0 768300 -2.9799354 -2.9799354 -0.00072956997 0.0075893688 -0.010159951 0.0003818719 -2.9799354 0 768400 -2.9799354 -2.9799354 -0.00020630606 -0.00015436236 -0.00021987682 -0.00024467899 -2.9799354 0 768500 -2.9799354 -2.9799354 -4.4278834e-05 -5.0466621e-05 -1.8557621e-05 -6.3812261e-05 -2.9799354 0 768600 -2.9799354 -2.9799354 -1.7141111e-08 -2.5092102e-08 1.5408708e-08 -4.1739939e-08 -2.9799354 0 768700 -2.9799354 -2.9799354 -4.3866109e-09 -2.6594864e-09 6.4900094e-10 -1.1149347e-08 -2.9799354 0 768760 -2.9799354 -2.9799354 3.0658649e-10 1.91993e-10 7.0510166e-10 2.2664807e-11 -2.9799354 0 Loop time of 7.06504 on 1 procs for 1077 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 = -2.979579704 -2.97993535748 -2.97993535748 Force two-norm initial, final = 0.0433985 1.09005e-12 Force max component initial, final = 0.0418599 9.6844e-13 Final line search alpha, max atom move = 1 9.6844e-13 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8441 | 6.8441 | 6.8441 | 0.0 | 96.87 Neigh | 0.011103 | 0.011103 | 0.011103 | 0.0 | 0.16 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 0.77 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.1541 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768760 -2.9773989 -2.9773989 9.4073975 -0.013789584 -0.35011698 28.586099 -2.9773989 0 768800 -2.9776971 -2.9776971 1.0130346 -2.2769739 0.82085498 4.4952228 -2.9776971 0 768900 -2.977709 -2.977709 -0.17523767 0.01584975 -0.42517026 -0.11639251 -2.977709 0 769000 -2.9777093 -2.9777093 0.033836624 0.048844297 0.0079184899 0.044747084 -2.9777093 0 769100 -2.9777094 -2.9777094 0.00084598746 -0.011727228 0.015371465 -0.0011062747 -2.9777094 0 769200 -2.9777094 -2.9777094 -0.0066643544 -0.0081372379 -0.0062689278 -0.0055868975 -2.9777094 0 769300 -2.9777094 -2.9777094 0.0021504092 0.00061146264 0.0028025498 0.0030372153 -2.9777094 0 769400 -2.9777094 -2.9777094 -0.0003819429 0.0014326744 -0.00099551137 -0.0015829917 -2.9777094 0 769500 -2.9777094 -2.9777094 9.2444671e-05 -8.222083e-07 1.8118034e-05 0.00026003819 -2.9777094 0 769600 -2.9777094 -2.9777094 6.5503865e-07 8.0798233e-07 5.3717996e-07 6.1995365e-07 -2.9777094 0 769621 -2.9777094 -2.9777094 3.3491524e-07 1.9502315e-07 8.4362632e-07 -3.3903737e-08 -2.9777094 0 Loop time of 5.66777 on 1 procs for 861 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97739892201 -2.97770937068 -2.97770937068 Force two-norm initial, final = 0.0406357 1.26036e-09 Force max component initial, final = 0.0392644 1.1594e-09 Final line search alpha, max atom move = 0.5 5.79701e-10 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4953 | 5.4953 | 5.4953 | 0.0 | 96.96 Neigh | 0.0073602 | 0.0073602 | 0.0073602 | 0.0 | 0.13 Comm | 0.041793 | 0.041793 | 0.041793 | 0.0 | 0.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.02 Other | | 0.1222 | | | 2.16 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 769621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769621 -2.9754888 -2.9754888 8.387171 -0.60522557 -0.14835681 25.915095 -2.9754888 0 769700 -2.9757351 -2.9757351 0.10434316 0.11976292 0.17148775 0.021778809 -2.9757351 0 769800 -2.9757418 -2.9757418 0.1758533 0.17889008 0.030707264 0.31796254 -2.9757418 0 769900 -2.9757419 -2.9757419 -0.033247218 -0.035522215 -0.021767854 -0.042451585 -2.9757419 0 770000 -2.9757419 -2.9757419 -0.0080734626 -0.03723983 -0.007350186 0.020369628 -2.9757419 0 770100 -2.9757419 -2.9757419 -0.0082870928 0.0029113615 -0.0096878105 -0.018084829 -2.9757419 0 770200 -2.9757419 -2.9757419 0.0049078914 0.0067670663 0.00277522 0.005181388 -2.9757419 0 770300 -2.9757419 -2.9757419 -2.0982968e-05 -0.00014491994 7.5573245e-05 6.3977945e-06 -2.9757419 0 770328 -2.9757419 -2.9757419 1.2959166e-07 2.1844823e-07 9.0494506e-08 7.9832252e-08 -2.9757419 0 Loop time of 4.66955 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97548881401 -2.97574190893 -2.97574190893 Force two-norm initial, final = 0.0368235 9.36378e-09 Force max component initial, final = 0.0356176 1.94652e-09 Final line search alpha, max atom move = 0.5 9.7326e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5243 | 4.5243 | 4.5243 | 0.0 | 96.89 Neigh | 0.0063562 | 0.0063562 | 0.0063562 | 0.0 | 0.14 Comm | 0.035533 | 0.035533 | 0.035533 | 0.0 | 0.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.02 Other | | 0.1025 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770328 -2.9756676 -2.9756676 0.30319254 0.069264922 -0.056471865 0.89678458 -2.9756676 0 770400 -2.975668 -2.975668 -0.011680274 0.017954302 -0.0085001092 -0.044495013 -2.975668 0 770500 -2.975668 -2.975668 -0.010611777 0.00065679587 -0.01107609 -0.021416038 -2.975668 0 770600 -2.975668 -2.975668 -0.0018301648 -0.0025127626 -0.0015970447 -0.001380687 -2.975668 0 770700 -2.975668 -2.975668 0.00025275412 0.00021397877 0.00057259405 -2.8310475e-05 -2.975668 0 770800 -2.975668 -2.975668 5.1483561e-06 -4.8268283e-05 -8.9496033e-05 0.00015320938 -2.975668 0 770876 -2.975668 -2.975668 8.2837555e-06 -2.9431111e-07 4.7436249e-06 2.0401953e-05 -2.975668 0 Loop time of 3.62386 on 1 procs for 548 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97566763899 -2.97566798577 -2.97566798577 Force two-norm initial, final = 0.00127951 3.25589e-08 Force max component initial, final = 0.00123324 2.80564e-08 Final line search alpha, max atom move = 0.5 1.40282e-08 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.516 | 3.516 | 3.516 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.02 Other | | 0.07951 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770876 -2.973776 -2.973776 7.2674851 -0.8878923 -0.044645302 22.734993 -2.973776 0 770900 -2.9739528 -2.9739528 -1.1045229 -5.7062122 2.967358 -0.5747144 -2.9739528 0 771000 -2.9739713 -2.9739713 0.02918141 0.03998629 0.091771836 -0.044213895 -2.9739713 0 771100 -2.9739714 -2.9739714 0.014413313 0.0057826214 0.00678003 0.030677287 -2.9739714 0 771200 -2.9739714 -2.9739714 -0.0012306039 -0.0027410042 -0.0031742606 0.002223453 -2.9739714 0 771246 -2.9739714 -2.9739714 -3.2612668e-05 -7.5925911e-05 1.5246415e-05 -3.7158506e-05 -2.9739714 0 Loop time of 2.45656 on 1 procs for 370 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97377597248 -2.97397136593 -2.97397136593 Force two-norm initial, final = 0.0323083 1.40908e-07 Force max component initial, final = 0.0312654 1.04475e-07 Final line search alpha, max atom move = 0.5 5.22373e-08 Iterations, force evaluations = 370 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3773 | 2.3773 | 2.3773 | 0.0 | 96.77 Neigh | 0.0057349 | 0.0057349 | 0.0057349 | 0.0 | 0.23 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 0.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Other | | 0.05338 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771246 -2.9723964 -2.9723964 6.1261263 -1.0417372 0.022077838 19.398038 -2.9723964 0 771300 -2.9725304 -2.9725304 -1.2943842 -1.4848897 -1.8274797 -0.57078304 -2.9725304 0 771400 -2.972538 -2.972538 0.25753152 0.46892474 0.71179728 -0.40812747 -2.972538 0 771500 -2.9725397 -2.9725397 -0.022309529 -0.1117178 -0.10064125 0.14543047 -2.9725397 0 771600 -2.9725397 -2.9725397 -0.0018299429 -0.00069736874 -0.0019316014 -0.0028608585 -2.9725397 0 771700 -2.9725398 -2.9725398 0.0012754184 0.020479345 0.0088252389 -0.025478329 -2.9725398 0 771800 -2.9725398 -2.9725398 0.00097157576 0.0015088801 6.6126619e-05 0.0013397205 -2.9725398 0 771900 -2.9725398 -2.9725398 -4.7730976e-06 -4.2023911e-06 -1.3960611e-05 3.8437095e-06 -2.9725398 0 772000 -2.9725398 -2.9725398 4.9480031e-06 1.7787158e-07 9.8664292e-06 4.7997086e-06 -2.9725398 0 772100 -2.9725398 -2.9725398 1.1175177e-07 1.3329854e-07 2.1378521e-08 1.8057825e-07 -2.9725398 0 772200 -2.9725398 -2.9725398 3.7265214e-08 9.5721497e-08 2.4469243e-08 -8.3950971e-09 -2.9725398 0 772300 -2.9725398 -2.9725398 2.2494219e-09 1.3260934e-08 -6.5259592e-11 -6.4474089e-09 -2.9725398 0 772303 -2.9725398 -2.9725398 1.0264258e-10 3.1038284e-12 3.2144052e-10 -1.6616603e-11 -2.9725398 0 Loop time of 6.9394 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9723964354 -2.97253978497 -2.97253978497 Force two-norm initial, final = 0.027576 3.58893e-12 Force max component initial, final = 0.0266901 8.09106e-13 Final line search alpha, max atom move = 0.5 4.04553e-13 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7255 | 6.7255 | 6.7255 | 0.0 | 96.92 Neigh | 0.006968 | 0.006968 | 0.006968 | 0.0 | 0.10 Comm | 0.053378 | 0.053378 | 0.053378 | 0.0 | 0.77 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.02 Other | | 0.1522 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772303 -2.9712617 -2.9712617 5.0281868 -1.0465804 0.052584605 16.078556 -2.9712617 0 772400 -2.9713601 -2.9713601 -0.69232087 -0.51103701 -1.3040475 -0.26187808 -2.9713601 0 772500 -2.9713612 -2.9713612 0.0078456259 0.087108624 -0.0059828369 -0.057588909 -2.9713612 0 772600 -2.9713612 -2.9713612 0.024035329 -0.011336722 0.06899239 0.014450318 -2.9713612 0 772700 -2.9713612 -2.9713612 0.002198922 0.0020090389 0.0017373646 0.0028503627 -2.9713612 0 772800 -2.9713612 -2.9713612 -0.00064300839 1.563752e-07 -0.00080239237 -0.0011267892 -2.9713612 0 772900 -2.9713612 -2.9713612 1.6285632e-06 -9.9014943e-07 -8.5081411e-06 1.438398e-05 -2.9713612 0 773000 -2.9713612 -2.9713612 7.5321186e-06 1.0881136e-05 1.4416353e-05 -2.7011333e-06 -2.9713612 0 773009 -2.9713612 -2.9713612 -2.4054204e-09 2.3756019e-08 -4.6266398e-08 1.5294117e-08 -2.9713612 0 Loop time of 4.78199 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97126166046 -2.97136120999 -2.97136120999 Force two-norm initial, final = 0.0228666 1.34009e-09 Force max component initial, final = 0.0221327 2.43627e-10 Final line search alpha, max atom move = 0.5 1.21814e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6353 | 4.6353 | 4.6353 | 0.0 | 96.93 Neigh | 0.006007 | 0.006007 | 0.006007 | 0.0 | 0.13 Comm | 0.036333 | 0.036333 | 0.036333 | 0.0 | 0.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.02 Other | | 0.1034 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773009 -2.9703572 -2.9703572 3.9517608 -1.0231023 0.053763623 12.824621 -2.9703572 0 773100 -2.9704206 -2.9704206 0.18453149 0.092153832 0.034096142 0.42734451 -2.9704206 0 773200 -2.9704214 -2.9704214 -0.097036374 -0.17336473 -0.089741495 -0.028002895 -2.9704214 0 773300 -2.9704215 -2.9704215 -0.02459149 -0.0055853918 -0.027112109 -0.041076968 -2.9704215 0 773400 -2.9704215 -2.9704215 0.013918316 0.024156361 0.012113174 0.0054854137 -2.9704215 0 773500 -2.9704215 -2.9704215 7.3317237e-05 9.0963109e-05 0.00013520013 -6.2115249e-06 -2.9704215 0 773600 -2.9704215 -2.9704215 6.7501532e-08 9.95675e-08 2.0419928e-07 -1.0126218e-07 -2.9704215 0 773670 -2.9704215 -2.9704215 -5.68757e-10 -3.0064283e-08 6.5700446e-08 -3.7342434e-08 -2.9704215 0 Loop time of 4.46672 on 1 procs for 661 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 = -2.97035719052 -2.97042145699 -2.97042145699 Force two-norm initial, final = 0.0182557 1.12281e-10 Force max component initial, final = 0.0176603 9.04985e-11 Final line search alpha, max atom move = 1 9.04985e-11 Iterations, force evaluations = 661 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3298 | 4.3298 | 4.3298 | 0.0 | 96.93 Neigh | 0.0038915 | 0.0038915 | 0.0038915 | 0.0 | 0.09 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 0.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.02 Other | | 0.09777 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773670 -2.9696724 -2.9696724 2.9857661 -0.82350965 0.061915656 9.7188923 -2.9696724 0 773700 -2.9697074 -2.9697074 -0.16187502 -0.028747463 -0.21459696 -0.24228063 -2.9697074 0 773800 -2.9697098 -2.9697098 0.14962359 0.015144555 0.23485898 0.19886722 -2.9697098 0 773900 -2.9697098 -2.9697098 -0.011836501 -0.012422575 -0.011049675 -0.012037253 -2.9697098 0 774000 -2.9697098 -2.9697098 0.014197068 0.033406841 0.0075533718 0.001630991 -2.9697098 0 774100 -2.9697098 -2.9697098 0.00060594873 0.00036803161 0.00049121014 0.00095860444 -2.9697098 0 774200 -2.9697098 -2.9697098 -2.6491874e-06 -2.0698034e-06 -1.6160886e-06 -4.2616702e-06 -2.9697098 0 774300 -2.9697098 -2.9697098 8.5229358e-08 7.8454206e-08 4.4474193e-08 1.3275967e-07 -2.9697098 0 774373 -2.9697098 -2.9697098 -7.8205672e-11 2.5294e-10 2.4836935e-10 -7.3592637e-10 -2.9697098 0 Loop time of 4.60431 on 1 procs for 703 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96967238217 -2.96970984547 -2.96970984547 Force two-norm initial, final = 0.0138388 2.20312e-12 Force max component initial, final = 0.0133876 1.01373e-12 Final line search alpha, max atom move = 0.5 5.06867e-13 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4639 | 4.4639 | 4.4639 | 0.0 | 96.95 Neigh | 0.0037591 | 0.0037591 | 0.0037591 | 0.0 | 0.08 Comm | 0.035199 | 0.035199 | 0.035199 | 0.0 | 0.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774373 -2.9691961 -2.9691961 2.0928077 -0.49690742 0.014047855 6.7612827 -2.9691961 0 774400 -2.9692124 -2.9692124 -1.1486994 -1.3687002 -1.0016917 -1.0757063 -2.9692124 0 774500 -2.9692144 -2.9692144 0.1288762 -0.10445851 0.19199473 0.29909238 -2.9692144 0 774600 -2.9692145 -2.9692145 0.018085408 0.044863348 0.013124494 -0.0037316169 -2.9692145 0 774700 -2.9692145 -2.9692145 -0.016257531 -0.0386122 0.024968482 -0.035128875 -2.9692145 0 774800 -2.9692145 -2.9692145 0.00027353707 0.00049227069 -0.00010016353 0.00042850405 -2.9692145 0 774900 -2.9692145 -2.9692145 5.368384e-06 1.6700151e-05 1.8385368e-05 -1.8980367e-05 -2.9692145 0 775000 -2.9692145 -2.9692145 -5.2305099e-08 -2.4939411e-07 -1.378721e-08 1.0626602e-07 -2.9692145 0 775079 -2.9692145 -2.9692145 2.3348963e-10 -2.9533481e-10 -6.1133224e-09 7.1091261e-09 -2.9692145 0 Loop time of 4.68399 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96919610837 -2.96921446933 -2.96921446933 Force two-norm initial, final = 0.00961717 1.34792e-10 Force max component initial, final = 0.00931581 3.07623e-11 Final line search alpha, max atom move = 0.5 1.53812e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5443 | 4.5443 | 4.5443 | 0.0 | 97.02 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.04 Comm | 0.035129 | 0.035129 | 0.035129 | 0.0 | 0.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51840 ave 51840 max 51840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51840 Ave neighs/atom = 446.897 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 : 775079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775079 -2.9689206 -2.9689206 1.1545304 -0.34546801 0.012402642 3.7966565 -2.9689206 0 775100 -2.9689261 -2.9689261 0.42226109 0.22566573 0.79728755 0.24382998 -2.9689261 0 775200 -2.9689267 -2.9689267 0.1480442 0.16520453 0.11477793 0.16415015 -2.9689267 0 775300 -2.9689267 -2.9689267 -0.00089900325 -0.0028598844 -0.0085253238 0.0086881984 -2.9689267 0 775400 -2.9689267 -2.9689267 -0.005831119 -0.0099168478 -0.010674885 0.003098376 -2.9689267 0 775500 -2.9689267 -2.9689267 0.0056634376 0.0089837872 0.0089427981 -0.00093627244 -2.9689267 0 775600 -2.9689267 -2.9689267 -0.0050085877 0.001916321 -0.0058596907 -0.011082393 -2.9689267 0 775700 -2.9689267 -2.9689267 0.0027158359 -0.0043668901 -0.0015782945 0.014092692 -2.9689267 0 775800 -2.9689267 -2.9689267 -0.00071136459 -0.00098643778 -0.00080722639 -0.00034042962 -2.9689267 0 775806 -2.9689267 -2.9689267 -7.2649385e-06 -0.00024081553 0.00036789164 -0.00014887093 -2.9689267 0 Loop time of 4.90314 on 1 procs for 727 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96892064377 -2.96892672233 -2.96892672233 Force two-norm initial, final = 0.00541359 7.34135e-07 Force max component initial, final = 0.005232 5.0702e-07 Final line search alpha, max atom move = 0.5 2.5351e-07 Iterations, force evaluations = 727 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7592 | 4.7592 | 4.7592 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 0.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1064 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51792 ave 51792 max 51792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51792 Ave neighs/atom = 446.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775806 -2.9688444 -2.9688444 0.28384666 -0.17429582 0.00045800988 1.0253778 -2.9688444 0 775900 -2.9688449 -2.9688449 0.011000824 0.020416709 -0.05465442 0.067240184 -2.9688449 0 776000 -2.9688449 -2.9688449 -0.0015665028 -0.0035972719 0.0014397653 -0.0025420019 -2.9688449 0 776100 -2.9688449 -2.9688449 0.0055583029 0.005348861 0.0045282689 0.006797779 -2.9688449 0 776166 -2.9688449 -2.9688449 3.5250249e-07 3.6840409e-06 3.8558505e-06 -6.4823839e-06 -2.9688449 0 Loop time of 2.41772 on 1 procs for 360 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96884444267 -2.96884492712 -2.96884492712 Force two-norm initial, final = 0.00148045 2.32273e-08 Force max component initial, final = 0.00141317 8.93396e-09 Final line search alpha, max atom move = 0.5 4.46698e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3471 | 2.3471 | 2.3471 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.05212 | | | 2.16 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: 51667 ave 51667 max 51667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51667 Ave neighs/atom = 445.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776166 -2.9689621 -2.9689621 -0.42766069 0.18738051 0.02520734 -1.4955699 -2.9689621 0 776200 -2.968963 -2.968963 0.078241551 0.066716418 0.12941375 0.038594489 -2.968963 0 776300 -2.9689631 -2.9689631 -0.021077281 -0.023053902 0.003742212 -0.043920151 -2.9689631 0 776400 -2.9689631 -2.9689631 -0.00092743813 -0.007078291 0.0058059858 -0.0015100092 -2.9689631 0 776500 -2.9689631 -2.9689631 0.0009717696 -0.00024009687 0.0016314255 0.0015239802 -2.9689631 0 776600 -2.9689631 -2.9689631 1.4050508e-05 4.7435553e-05 -5.2320888e-06 -5.1941339e-08 -2.9689631 0 776700 -2.9689631 -2.9689631 1.5865937e-05 6.307531e-06 2.4459125e-05 1.6831156e-05 -2.9689631 0 776800 -2.9689631 -2.9689631 2.3205074e-06 3.3698168e-06 1.1401801e-06 2.4515253e-06 -2.9689631 0 776870 -2.9689631 -2.9689631 -7.2109126e-07 -3.6091653e-06 1.8285604e-06 -3.826689e-07 -2.9689631 0 Loop time of 4.63266 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96896207118 -2.96896308645 -2.96896308645 Force two-norm initial, final = 0.00214369 6.14177e-09 Force max component initial, final = 0.00206123 4.97404e-09 Final line search alpha, max atom move = 0.5 2.48702e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4957 | 4.4957 | 4.4957 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 0.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.02 Other | | 0.1012 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776870 -2.9692783 -2.9692783 -1.2900267 0.3998325 -0.096076469 -4.1738362 -2.9692783 0 776900 -2.969285 -2.969285 0.17116704 0.12037181 0.14089521 0.2522341 -2.969285 0 777000 -2.9692858 -2.9692858 -0.19226252 -0.17044197 -0.22488348 -0.18146213 -2.9692858 0 777100 -2.9692859 -2.9692859 0.00799755 0.0096985641 0.01331575 0.00097833591 -2.9692859 0 777200 -2.9692859 -2.9692859 -0.0052748534 -0.011836655 -0.018070032 0.014082127 -2.9692859 0 777300 -2.9692859 -2.9692859 0.0008598694 0.00051550826 0.00074194377 0.0013221562 -2.9692859 0 777400 -2.9692859 -2.9692859 -0.00028390838 -0.0015113502 0.00065016732 9.4577403e-06 -2.9692859 0 777500 -2.9692859 -2.9692859 -0.00046680368 -0.00032925823 0.00010219559 -0.0011733484 -2.9692859 0 777577 -2.9692859 -2.9692859 2.3063618e-06 4.1314562e-06 1.4609545e-06 1.3266747e-06 -2.9692859 0 Loop time of 4.53952 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96927828854 -2.96928590648 -2.96928590648 Force two-norm initial, final = 0.00595114 7.28879e-08 Force max component initial, final = 0.00575227 1.61907e-08 Final line search alpha, max atom move = 0.5 8.09536e-09 Iterations, force evaluations = 707 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4036 | 4.4036 | 4.4036 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 0.79 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.0993 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777577 -2.9697983 -2.9697983 -2.1447531 0.46782656 -0.083822668 -6.8182632 -2.9697983 0 777600 -2.9698167 -2.9698167 0.17588222 0.092119721 -0.12747663 0.56300357 -2.9698167 0 777700 -2.9698187 -2.9698187 -0.034024152 -0.039022558 -0.038999852 -0.024050046 -2.9698187 0 777800 -2.9698187 -2.9698187 -0.037119563 -0.030784522 -0.022492813 -0.058081353 -2.9698187 0 777900 -2.9698187 -2.9698187 -0.0031838493 -0.0018746062 -8.1644496e-05 -0.0075952972 -2.9698187 0 778000 -2.9698187 -2.9698187 0.00024029657 0.00083828176 0.00047908605 -0.00059647808 -2.9698187 0 778100 -2.9698187 -2.9698187 0.00057849386 0.00069372313 0.0011388774 -9.7118974e-05 -2.9698187 0 778200 -2.9698187 -2.9698187 0.00039050358 0.00045800337 0.00041855731 0.00029495006 -2.9698187 0 778300 -2.9698187 -2.9698187 -9.035616e-05 -0.00012684471 0.00011974827 -0.00026397204 -2.9698187 0 778400 -2.9698187 -2.9698187 -1.3640916e-07 1.6984813e-06 -7.3370083e-07 -1.374008e-06 -2.9698187 0 778500 -2.9698187 -2.9698187 -6.0492132e-08 -3.8131985e-07 8.8432612e-07 -6.8448267e-07 -2.9698187 0 778592 -2.9698187 -2.9698187 -1.9059064e-09 -2.6836894e-09 1.5038727e-10 -3.1844172e-09 -2.9698187 0 Loop time of 6.59754 on 1 procs for 1015 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 = -2.96979834572 -2.96981873153 -2.96981873153 Force two-norm initial, final = 0.00969398 6.11478e-12 Force max component initial, final = 0.00939569 4.38815e-12 Final line search alpha, max atom move = 1 4.38815e-12 Iterations, force evaluations = 1015 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4006 | 6.4006 | 6.4006 | 0.0 | 97.01 Neigh | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.03 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 0.76 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.02 Other | | 0.144 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 778592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778592 -2.9705303 -2.9705303 -2.9448935 0.67076619 -0.14185003 -9.3635966 -2.9705303 0 778600 -2.9705586 -2.9705586 -1.4933901 1.0138775 1.1647168 -6.6587646 -2.9705586 0 778700 -2.9705695 -2.9705695 0.14790976 0.63229828 0.0077365698 -0.19630557 -2.9705695 0 778800 -2.9705696 -2.9705696 -0.046724897 -0.034795135 -0.034711607 -0.07066795 -2.9705696 0 778900 -2.9705696 -2.9705696 -0.00063861421 -0.011457501 0.0029091448 0.0066325138 -2.9705696 0 779000 -2.9705696 -2.9705696 0.0003058739 -0.001218915 0.0028662263 -0.00072968965 -2.9705696 0 779045 -2.9705696 -2.9705696 -0.00051740014 0.00010140596 -0.0010411666 -0.00061243978 -2.9705696 0 Loop time of 3.04395 on 1 procs for 453 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 = -2.97053033837 -2.97056962199 -2.97056962199 Force two-norm initial, final = 0.0133176 1.71811e-06 Force max component initial, final = 0.0129008 1.43415e-06 Final line search alpha, max atom move = 1 1.43415e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9526 | 2.9526 | 2.9526 | 0.0 | 97.00 Neigh | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.07 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.02 Other | | 0.0656 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 779045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779045 -2.9714851 -2.9714851 -3.6241584 0.92446393 0.0050383197 -11.801978 -2.9714851 0 779100 -2.9715479 -2.9715479 -0.17539028 -0.16853228 -0.15176988 -0.20586868 -2.9715479 0 779200 -2.9715493 -2.9715493 0.03446635 -0.031872386 0.10699341 0.028278022 -2.9715493 0 779300 -2.9715494 -2.9715494 0.0011721953 7.2865125e-05 0.0010690735 0.0023746471 -2.9715494 0 779400 -2.9715494 -2.9715494 0.00067180745 0.00071515797 0.0006347904 0.000665474 -2.9715494 0 779500 -2.9715494 -2.9715494 2.2211713e-05 3.154229e-05 0.00012946216 -9.4369312e-05 -2.9715494 0 779600 -2.9715494 -2.9715494 7.8060597e-06 9.4837165e-08 -5.3804937e-06 2.8703836e-05 -2.9715494 0 779700 -2.9715494 -2.9715494 -3.7831059e-07 2.8524269e-07 -3.5546982e-07 -1.0647046e-06 -2.9715494 0 779755 -2.9715494 -2.9715494 -6.0356988e-10 2.1480449e-08 -9.9382702e-09 -1.3352888e-08 -2.9715494 0 Loop time of 4.6105 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97148514836 -2.97154935514 -2.97154935514 Force two-norm initial, final = 0.0167983 1.54464e-10 Force max component initial, final = 0.0162561 3.33901e-11 Final line search alpha, max atom move = 0.5 1.6695e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4728 | 4.4728 | 4.4728 | 0.0 | 97.01 Neigh | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.04 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 0.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.09996 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 779755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779755 -2.9726754 -2.9726754 -4.4734744 0.91245599 -0.021309978 -14.311569 -2.9726754 0 779800 -2.9727664 -2.9727664 -0.017904472 0.46863991 0.014927131 -0.53728046 -2.9727664 0 779900 -2.9727712 -2.9727712 0.19571694 0.25075803 0.4593491 -0.12295632 -2.9727712 0 780000 -2.9727716 -2.9727716 0.05792082 0.049513297 0.04867858 0.075570584 -2.9727716 0 780100 -2.9727716 -2.9727716 0.0043346072 -0.016277731 -0.013014398 0.04229595 -2.9727716 0 780200 -2.9727716 -2.9727716 0.025922715 0.035044605 0.040450072 0.0022734688 -2.9727716 0 780300 -2.9727716 -2.9727716 -0.0067167274 0.0076358466 -0.0041514257 -0.023634603 -2.9727716 0 780400 -2.9727716 -2.9727716 -0.0068827607 -0.0081604736 -0.0083984853 -0.0040893231 -2.9727716 0 780500 -2.9727716 -2.9727716 2.7779214e-07 -0.00032723467 -0.00014087986 0.0004689479 -2.9727716 0 780600 -2.9727716 -2.9727716 3.2853505e-05 7.1590492e-05 0.00010155274 -7.4582718e-05 -2.9727716 0 780700 -2.9727716 -2.9727716 -3.4622202e-07 -3.6073762e-07 -1.0830341e-06 4.0510562e-07 -2.9727716 0 780800 -2.9727716 -2.9727716 6.7654608e-09 5.2874542e-09 7.4610236e-09 7.5479047e-09 -2.9727716 0 780900 -2.9727716 -2.9727716 -3.8223725e-10 4.1758987e-10 1.3115014e-09 -2.875803e-09 -2.9727716 0 780969 -2.9727716 -2.9727716 -1.0459997e-10 -1.347811e-10 -2.1613587e-10 3.7117077e-11 -2.9727716 0 Loop time of 8.11623 on 1 procs for 1214 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 = -2.97267539091 -2.97277162463 -2.97277162463 Force two-norm initial, final = 0.0203511 3.91212e-13 Force max component initial, final = 0.0197065 2.97507e-13 Final line search alpha, max atom move = 1 2.97507e-13 Iterations, force evaluations = 1214 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8758 | 7.8758 | 7.8758 | 0.0 | 97.04 Neigh | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.02 Comm | 0.060563 | 0.060563 | 0.060563 | 0.0 | 0.75 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.02 Other | | 0.1766 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 780969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780969 -2.9741143 -2.9741143 -5.3276889 0.81002191 -0.027455455 -16.765633 -2.9741143 0 781000 -2.9742418 -2.9742418 1.6206025 2.3315467 0.85293804 1.6773228 -2.9742418 0 781100 -2.9742486 -2.9742486 0.049098152 -0.07009379 0.06084851 0.15653974 -2.9742486 0 781200 -2.9742491 -2.9742491 0.024894767 -0.072902555 0.034047339 0.11353952 -2.9742491 0 781300 -2.9742492 -2.9742492 0.0300693 0.0086580912 0.014890577 0.066659231 -2.9742492 0 781400 -2.9742493 -2.9742493 -0.00093451022 0.0077299959 -0.004922525 -0.0056110016 -2.9742493 0 781500 -2.9742493 -2.9742493 -0.00072439444 -0.0023098403 -2.8996207e-06 0.00013955663 -2.9742493 0 781600 -2.9742493 -2.9742493 2.3880403e-05 1.1587204e-05 2.2106638e-05 3.7947366e-05 -2.9742493 0 781654 -2.9742493 -2.9742493 2.1059733e-08 1.7063809e-06 -4.6403737e-07 -1.1791643e-06 -2.9742493 0 Loop time of 4.60291 on 1 procs for 685 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 = -2.97411434225 -2.97424927557 -2.97424927557 Force two-norm initial, final = 0.0238238 4.16102e-09 Force max component initial, final = 0.0230766 2.3475e-09 Final line search alpha, max atom move = 1 2.3475e-09 Iterations, force evaluations = 685 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4617 | 4.4617 | 4.4617 | 0.0 | 96.93 Neigh | 0.0039291 | 0.0039291 | 0.0039291 | 0.0 | 0.09 Comm | 0.03449 | 0.03449 | 0.03449 | 0.0 | 0.75 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.1019 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781654 -2.9758142 -2.9758142 -6.1405807 0.64056559 0.029616186 -19.091924 -2.9758142 0 781700 -2.9759885 -2.9759885 0.038961182 -0.1405982 0.088483364 0.16899838 -2.9759885 0 781800 -2.9759931 -2.9759931 -0.11441678 -0.25101467 -0.15785557 0.06561989 -2.9759931 0 781900 -2.9759933 -2.9759933 0.00029437527 -0.007071138 0.048235369 -0.040281105 -2.9759933 0 782000 -2.9759934 -2.9759934 0.035955668 -0.021139513 0.049783968 0.07922255 -2.9759934 0 782100 -2.9759934 -2.9759934 0.011203813 0.014958828 0.0069599576 0.011692653 -2.9759934 0 782200 -2.9759934 -2.9759934 3.4598524e-05 0.00041225954 -0.00010036206 -0.00020810191 -2.9759934 0 782300 -2.9759934 -2.9759934 -2.4238148e-05 -2.747428e-05 -2.4317778e-05 -2.0922385e-05 -2.9759934 0 782361 -2.9759934 -2.9759934 -8.9654954e-09 -2.1127149e-08 3.304482e-08 -3.8814157e-08 -2.9759934 0 Loop time of 4.60099 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97581415141 -2.97599336808 -2.97599336808 Force two-norm initial, final = 0.0271204 1.15429e-09 Force max component initial, final = 0.0262665 2.1951e-10 Final line search alpha, max atom move = 0.5 1.09755e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4606 | 4.4606 | 4.4606 | 0.0 | 96.95 Neigh | 0.0057073 | 0.0057073 | 0.0057073 | 0.0 | 0.12 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.09927 | | | 2.16 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: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782361 -2.9777791 -2.9777791 -6.9201702 0.31924061 0.13692241 -21.216674 -2.9777791 0 782400 -2.9779948 -2.9779948 0.90383248 0.70011321 0.55539017 1.4559941 -2.9779948 0 782500 -2.9780063 -2.9780063 0.11527211 -0.25612466 0.26846276 0.33347823 -2.9780063 0 782600 -2.9780064 -2.9780064 0.077140469 0.16646046 0.052016822 0.012944126 -2.9780064 0 782700 -2.9780064 -2.9780064 -0.017732636 0.0028528766 -0.027299285 -0.028751499 -2.9780064 0 782800 -2.9780064 -2.9780064 0.0016986461 0.0021721848 0.0014468466 0.0014769069 -2.9780064 0 782900 -2.9780064 -2.9780064 -1.0322253e-05 9.0156548e-06 2.1690379e-05 -6.1672792e-05 -2.9780064 0 783000 -2.9780064 -2.9780064 -8.8538941e-06 -1.1502706e-05 -1.1692758e-05 -3.3662186e-06 -2.9780064 0 783067 -2.9780064 -2.9780064 -5.3967426e-10 -1.4737396e-08 7.830026e-09 5.2883469e-09 -2.9780064 0 Loop time of 4.59283 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97777911721 -2.97800640428 -2.97800640428 Force two-norm initial, final = 0.0301355 2.65565e-10 Force max component initial, final = 0.0291744 5.31189e-11 Final line search alpha, max atom move = 0.5 2.65595e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4519 | 4.4519 | 4.4519 | 0.0 | 96.93 Neigh | 0.0039506 | 0.0039506 | 0.0039506 | 0.0 | 0.09 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 0.77 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783067 -2.9799997 -2.9799997 -7.6178112 -0.1919968 0.32476368 -22.9862 -2.9799997 0 783100 -2.9802454 -2.9802454 -0.49624613 -0.6112066 -0.66627209 -0.2112597 -2.9802454 0 783200 -2.9802718 -2.9802718 0.089783933 -0.041017558 0.45021288 -0.13984352 -2.9802718 0 783300 -2.9802725 -2.9802725 0.0062470303 -0.066623327 0.10726371 -0.021899292 -2.9802725 0 783400 -2.9802727 -2.9802727 0.00092087849 0.073116583 -0.03301557 -0.037338378 -2.9802727 0 783500 -2.9802727 -2.9802727 -0.0055859804 -0.0060836387 -0.0045018483 -0.0061724542 -2.9802727 0 783600 -2.9802727 -2.9802727 -0.0021469892 -0.0012783256 -0.0017521335 -0.0034105083 -2.9802727 0 783700 -2.9802727 -2.9802727 -3.4627861e-05 -2.1384943e-05 -1.1874042e-05 -7.0624597e-05 -2.9802727 0 783773 -2.9802727 -2.9802727 -4.4458842e-10 -1.8073019e-08 2.1160469e-08 -4.4212154e-09 -2.9802727 0 Loop time of 4.6728 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97999970955 -2.9802726833 -2.9802726833 Force two-norm initial, final = 0.0326608 7.14584e-10 Force max component initial, final = 0.0315892 1.26496e-10 Final line search alpha, max atom move = 0.5 6.3248e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5303 | 4.5303 | 4.5303 | 0.0 | 96.95 Neigh | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.08 Comm | 0.035561 | 0.035561 | 0.035561 | 0.0 | 0.76 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.02 Other | | 0.1025 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783773 -2.9824307 -2.9824307 -8.1661775 -0.98682714 0.60370759 -24.115413 -2.9824307 0 783800 -2.9827074 -2.9827074 -0.010871639 -0.20676431 -0.31459491 0.4887443 -2.9827074 0 783900 -2.9827332 -2.9827332 0.39339857 0.12090428 0.4960454 0.56324604 -2.9827332 0 784000 -2.9827355 -2.9827355 0.095664465 0.20158154 0.096731052 -0.011319193 -2.9827355 0 784100 -2.9827368 -2.9827368 0.10862623 0.13959883 0.20857209 -0.022292236 -2.9827368 0 784200 -2.9827381 -2.9827381 -0.04442145 -0.039409891 -0.065986372 -0.027868086 -2.9827381 0 784300 -2.9827382 -2.9827382 -0.029916529 -0.05467862 -0.013206534 -0.021864433 -2.9827382 0 784400 -2.9827382 -2.9827382 -0.0025867795 0.0067776065 -0.0011611408 -0.013376804 -2.9827382 0 784500 -2.9827382 -2.9827382 -0.0061471487 -0.006629352 -0.0066083732 -0.0052037209 -2.9827382 0 784600 -2.9827382 -2.9827382 0.00020819641 -4.547012e-05 -0.00032184295 0.00099190228 -2.9827382 0 784700 -2.9827382 -2.9827382 -0.00010995537 -0.0001891315 -0.00013273675 -7.997875e-06 -2.9827382 0 784800 -2.9827382 -2.9827382 -7.3524324e-06 -7.1340167e-06 -5.2777978e-06 -9.6454827e-06 -2.9827382 0 784859 -2.9827382 -2.9827382 -6.1653886e-06 -6.7176789e-06 -6.1554984e-06 -5.6229887e-06 -2.9827382 0 Loop time of 7.35803 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98243068799 -2.98273816826 -2.98273816826 Force two-norm initial, final = 0.0343123 1.55726e-08 Force max component initial, final = 0.0331204 9.21917e-09 Final line search alpha, max atom move = 0.5 4.60958e-09 Iterations, force evaluations = 1086 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1365 | 7.1365 | 7.1365 | 0.0 | 96.99 Neigh | 0.0060918 | 0.0060918 | 0.0060918 | 0.0 | 0.08 Comm | 0.055196 | 0.055196 | 0.055196 | 0.0 | 0.75 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.02 Other | | 0.1588 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784859 -2.9849721 -2.9849721 -8.319177 -1.9233058 1.0895513 -24.123777 -2.9849721 0 784900 -2.9852569 -2.9852569 1.5768645 8.6994145 -1.2049337 -2.7638874 -2.9852569 0 785000 -2.9852821 -2.9852821 0.28503794 0.89453069 -0.47189841 0.43248154 -2.9852821 0 785100 -2.985285 -2.985285 -0.062718923 0.029332342 0.10023504 -0.31772415 -2.985285 0 785200 -2.9852863 -2.9852863 -0.18725075 -0.29075848 -0.034034997 -0.23695879 -2.9852863 0 785300 -2.9852869 -2.9852869 0.0011003122 0.0064713448 -0.0054578686 0.0022874604 -2.9852869 0 785400 -2.9852869 -2.9852869 0.0093637278 -0.0013057302 0.0071297939 0.02226712 -2.9852869 0 785441 -2.9852869 -2.9852869 -8.936645e-05 -0.00056338729 0.00029039183 4.896115e-06 -2.9852869 0 Loop time of 3.87571 on 1 procs for 582 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 = -2.98497208398 -2.98528686314 -2.98528686314 Force two-norm initial, final = 0.0344427 1.23123e-06 Force max component initial, final = 0.0331107 7.72699e-07 Final line search alpha, max atom move = 1 7.72699e-07 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7479 | 3.7479 | 3.7479 | 0.0 | 96.70 Neigh | 0.013073 | 0.013073 | 0.013073 | 0.0 | 0.34 Comm | 0.029779 | 0.029779 | 0.029779 | 0.0 | 0.77 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.02 Other | | 0.08424 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785441 -2.9874431 -2.9874431 -7.9133499 -3.1217695 1.9038302 -22.52211 -2.9874431 0 785500 -2.9877015 -2.9877015 -1.0424196 -1.198498 -0.17574128 -1.7530197 -2.9877015 0 785600 -2.9877196 -2.9877196 -0.063285403 0.15626448 0.38176276 -0.72788345 -2.9877196 0 785700 -2.9877226 -2.9877226 -0.01972039 -0.078413065 -0.065745968 0.084997864 -2.9877226 0 785800 -2.9877227 -2.9877227 -0.0027607468 -0.017615124 0.040463592 -0.031130708 -2.9877227 0 785900 -2.9877227 -2.9877227 -0.00059513077 -0.0052448283 -0.0011594703 0.0046189063 -2.9877227 0 786000 -2.9877227 -2.9877227 -3.7323243e-05 -1.2234816e-05 -2.7859866e-05 -7.1875049e-05 -2.9877227 0 786100 -2.9877227 -2.9877227 -1.3536479e-06 -1.9942336e-05 1.1554665e-05 4.3267279e-06 -2.9877227 0 786147 -2.9877227 -2.9877227 -2.1500665e-09 8.1249619e-09 -1.9971546e-08 5.3963848e-09 -2.9877227 0 Loop time of 4.70733 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98744314834 -2.98772270984 -2.98772270984 Force two-norm initial, final = 0.0324426 1.06543e-09 Force max component initial, final = 0.0308931 2.79811e-10 Final line search alpha, max atom move = 0.5 1.39905e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5605 | 4.5605 | 4.5605 | 0.0 | 96.88 Neigh | 0.0079596 | 0.0079596 | 0.0079596 | 0.0 | 0.17 Comm | 0.035746 | 0.035746 | 0.035746 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1022 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 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 : 786147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786147 -2.98958 -2.98958 -6.7443726 -4.3988386 2.9648779 -18.799157 -2.98958 0 786200 -2.9897555 -2.9897555 -0.96613478 -1.9698455 -0.67494387 -0.25361499 -2.9897555 0 786300 -2.9897721 -2.9897721 0.078954381 0.33465668 -0.66466714 0.5668736 -2.9897721 0 786400 -2.9897751 -2.9897751 -0.0012127743 0.069112922 -0.21823622 0.14548498 -2.9897751 0 786500 -2.9897754 -2.9897754 -0.0077027378 0.05763001 0.26407992 -0.34481814 -2.9897754 0 786600 -2.9897755 -2.9897755 0.052752695 0.061714534 0.056719671 0.039823882 -2.9897755 0 786700 -2.9897755 -2.9897755 0.021884994 0.006522288 0.035302493 0.023830201 -2.9897755 0 786800 -2.9897755 -2.9897755 0.00022175807 -0.00042695749 0.0013519464 -0.00025971467 -2.9897755 0 786900 -2.9897755 -2.9897755 0.0010790313 0.0013132097 0.0013726045 0.00055127966 -2.9897755 0 787000 -2.9897755 -2.9897755 -2.1262638e-05 -3.9154642e-06 -2.6412278e-05 -3.3460171e-05 -2.9897755 0 787100 -2.9897755 -2.9897755 4.3645869e-08 -1.6105159e-07 3.7324971e-08 2.5466423e-07 -2.9897755 0 787200 -2.9897755 -2.9897755 3.8319264e-10 1.6054915e-09 -1.9536991e-11 -4.3637659e-10 -2.9897755 0 787232 -2.9897755 -2.9897755 7.6506559e-12 -5.833101e-10 4.2847418e-10 1.7778788e-10 -2.9897755 0 Loop time of 7.09462 on 1 procs for 1085 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 = -2.98958000136 -2.98977552234 -2.98977552234 Force two-norm initial, final = 0.0277432 1.02338e-12 Force max component initial, final = 0.0257717 7.99301e-13 Final line search alpha, max atom move = 1 7.99301e-13 Iterations, force evaluations = 1085 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8791 | 6.8791 | 6.8791 | 0.0 | 96.96 Neigh | 0.0064321 | 0.0064321 | 0.0064321 | 0.0 | 0.09 Comm | 0.054093 | 0.054093 | 0.054093 | 0.0 | 0.76 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.1537 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787232 -2.9910768 -2.9910768 -4.8894427 -5.6309751 4.1136329 -13.150986 -2.9910768 0 787300 -2.9911673 -2.9911673 0.11463121 0.47702354 -0.096440324 -0.036689577 -2.9911673 0 787400 -2.9911689 -2.9911689 -0.0097576733 0.040119304 -0.074053953 0.0046616294 -2.9911689 0 787500 -2.9911689 -2.9911689 -0.0094333782 0.022310932 -0.037663545 -0.012947521 -2.9911689 0 787600 -2.9911689 -2.9911689 0.011542467 0.012759089 0.011564384 0.010303929 -2.9911689 0 787700 -2.9911689 -2.9911689 0.0033691383 0.00059081876 -0.0010259089 0.010542505 -2.9911689 0 787800 -2.9911689 -2.9911689 -0.001719603 -0.0036436573 -0.0046845482 0.0031693964 -2.9911689 0 787900 -2.9911689 -2.9911689 -0.00074903385 -0.00073106301 -0.00081106599 -0.00070497255 -2.9911689 0 787936 -2.9911689 -2.9911689 5.8682733e-06 1.2857895e-05 1.3300117e-05 -8.5531922e-06 -2.9911689 0 Loop time of 4.81199 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99107676308 -2.99116893974 -2.99116893974 Force two-norm initial, final = 0.0210081 5.42202e-08 Force max component initial, final = 0.0180205 1.82152e-08 Final line search alpha, max atom move = 0.5 9.10758e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6649 | 4.6649 | 4.6649 | 0.0 | 96.94 Neigh | 0.0067663 | 0.0067663 | 0.0067663 | 0.0 | 0.14 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 0.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.02 Other | | 0.1034 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787936 -2.9917327 -2.9917327 -2.1078588 -6.3282498 5.4725714 -5.4678981 -2.9917327 0 788000 -2.99175 -2.99175 -0.028625848 -0.053875181 0.01496182 -0.046964183 -2.99175 0 788100 -2.9917503 -2.9917503 0.0086475458 0.002802032 0.0060655969 0.017075009 -2.9917503 0 788200 -2.9917503 -2.9917503 0.005279731 0.0058974255 0.0055044986 0.0044372688 -2.9917503 0 788300 -2.9917503 -2.9917503 -0.00010307235 -3.857667e-05 -7.5647961e-05 -0.00019499243 -2.9917503 0 788386 -2.9917503 -2.9917503 1.7829067e-07 -5.8529328e-07 2.4820035e-07 8.7196494e-07 -2.9917503 0 Loop time of 2.99223 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99173266983 -2.9917503403 -2.9917503403 Force two-norm initial, final = 0.0138584 2.05512e-09 Force max component initial, final = 0.00866878 1.19451e-09 Final line search alpha, max atom move = 0.5 5.97255e-10 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9034 | 2.9034 | 2.9034 | 0.0 | 97.03 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.06 Comm | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.02 Other | | 0.06409 | | | 2.14 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 788386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788386 -2.9915684 -2.9915684 0.6520891 -6.1067933 6.3326843 1.7303764 -2.9915684 0 788400 -2.991572 -2.991572 0.036419363 0.19448129 -0.06886708 -0.016356125 -2.991572 0 788500 -2.9915722 -2.9915722 0.026301597 -0.0048120371 0.055471854 0.028244975 -2.9915722 0 788600 -2.9915722 -2.9915722 0.0007831374 0.0060633651 -0.0078474594 0.0041335065 -2.9915722 0 788700 -2.9915722 -2.9915722 -0.001585246 0.0022315455 -0.0017050388 -0.0052822447 -2.9915722 0 788800 -2.9915722 -2.9915722 0.00010406063 0.00015448384 0.00053414454 -0.00037644647 -2.9915722 0 788900 -2.9915722 -2.9915722 4.0206205e-05 -7.707232e-05 1.3029387e-05 0.00018466155 -2.9915722 0 788972 -2.9915722 -2.9915722 8.9640678e-06 0.00010822473 9.8762106e-05 -0.00018009463 -2.9915722 0 Loop time of 3.97022 on 1 procs for 586 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 = -2.99156840977 -2.99157221917 -2.99157221917 Force two-norm initial, final = 0.0122998 4.0231e-07 Force max component initial, final = 0.0086738 2.4667e-07 Final line search alpha, max atom move = 1 2.4667e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8513 | 3.8513 | 3.8513 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 0.77 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Other | | 0.08783 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788972 -2.9908366 -2.9908366 2.8314912 -5.2792244 6.6042566 7.1694413 -2.9908366 0 789000 -2.9908592 -2.9908592 -0.017140939 0.5778801 -0.26563921 -0.3636637 -2.9908592 0 789100 -2.9908624 -2.9908624 0.12366376 0.42390085 -0.012481121 -0.040428434 -2.9908624 0 789200 -2.9908628 -2.9908628 -0.030047188 -0.077386739 -0.037514379 0.024759554 -2.9908628 0 789300 -2.9908628 -2.9908628 0.0035541787 -0.0042650344 0.0079347199 0.0069928506 -2.9908628 0 789400 -2.9908628 -2.9908628 0.0013381568 0.0025210185 0.0012391474 0.00025430442 -2.9908628 0 789500 -2.9908628 -2.9908628 3.4115483e-05 0.00010683063 4.7047843e-05 -5.1532028e-05 -2.9908628 0 789600 -2.9908628 -2.9908628 1.219266e-07 5.371482e-07 3.1203121e-08 -2.0257152e-07 -2.9908628 0 789700 -2.9908628 -2.9908628 1.3060858e-07 1.7913863e-07 5.249856e-08 1.6018855e-07 -2.9908628 0 789800 -2.9908628 -2.9908628 1.7806638e-09 3.8454538e-09 4.3172827e-09 -2.820745e-09 -2.9908628 0 789813 -2.9908628 -2.9908628 -6.3266016e-09 -9.1357994e-09 -8.0179549e-09 -1.8260505e-09 -2.9908628 0 Loop time of 5.66328 on 1 procs for 841 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 = -2.99083661337 -2.99086276938 -2.99086276938 Force two-norm initial, final = 0.0154367 1.71259e-11 Force max component initial, final = 0.00982024 1.25188e-11 Final line search alpha, max atom move = 1 1.25188e-11 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.496 | 5.496 | 5.496 | 0.0 | 97.05 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.03 Comm | 0.04234 | 0.04234 | 0.04234 | 0.0 | 0.75 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.02 Other | | 0.1221 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789813 -2.9898476 -2.9898476 3.9673563 -4.5893051 6.2849737 10.2064 -2.9898476 0 789900 -2.9898938 -2.9898938 -0.15580765 -0.5536936 0.15767978 -0.071409122 -2.9898938 0 790000 -2.9898953 -2.9898953 -0.082430523 0.038104419 -0.17197141 -0.11342458 -2.9898953 0 790100 -2.9898954 -2.9898954 -0.012424771 -0.021206879 -0.0060773191 -0.0099901137 -2.9898954 0 790200 -2.9898954 -2.9898954 0.0052723489 0.016560429 0.015344843 -0.016088225 -2.9898954 0 790300 -2.9898954 -2.9898954 -0.00097475258 -0.001107514 -0.0016972636 -0.00011948013 -2.9898954 0 790362 -2.9898954 -2.9898954 -0.00012915663 -0.00020046093 -0.00039564854 0.00020863959 -2.9898954 0 Loop time of 3.67298 on 1 procs for 549 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 = -2.98984758462 -2.98989536676 -2.98989536676 Force two-norm initial, final = 0.0180015 6.97509e-07 Force max component initial, final = 0.0139823 5.42057e-07 Final line search alpha, max atom move = 1 5.42057e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5579 | 3.5579 | 3.5579 | 0.0 | 96.87 Neigh | 0.0061448 | 0.0061448 | 0.0061448 | 0.0 | 0.17 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 0.79 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.02 Other | | 0.07932 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790362 -2.9888328 -2.9888328 3.9386341 -3.8278514 5.3386814 10.305072 -2.9888328 0 790400 -2.9888794 -2.9888794 -0.90538378 0.23345901 -1.9140634 -1.0355469 -2.9888794 0 790500 -2.9888831 -2.9888831 0.27555343 -0.10180656 0.52343062 0.40503623 -2.9888831 0 790600 -2.9888834 -2.9888834 0.014006852 0.013162164 0.058201336 -0.029342942 -2.9888834 0 790700 -2.9888834 -2.9888834 -0.014788204 -0.0077729791 -0.024347644 -0.012243988 -2.9888834 0 790800 -2.9888834 -2.9888834 -0.0029879054 0.002611011 -0.0053852622 -0.0061894649 -2.9888834 0 790900 -2.9888834 -2.9888834 0.0018991187 0.002771337 0.00095809925 0.00196792 -2.9888834 0 791000 -2.9888834 -2.9888834 -9.6661042e-05 4.3555083e-05 -0.00048479112 0.00015125291 -2.9888834 0 791068 -2.9888834 -2.9888834 -4.2901525e-07 -4.5662576e-07 -8.0632921e-07 -2.4090768e-08 -2.9888834 0 Loop time of 4.66168 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98883281927 -2.98888343979 -2.98888343979 Force two-norm initial, final = 0.0172252 5.64316e-08 Force max component initial, final = 0.0141206 1.32436e-08 Final line search alpha, max atom move = 0.5 6.62181e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5212 | 4.5212 | 4.5212 | 0.0 | 96.99 Neigh | 0.003545 | 0.003545 | 0.003545 | 0.0 | 0.08 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 0.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.01 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791068 -2.9879296 -2.9879296 3.5332117 -2.9499118 4.2310955 9.3184516 -2.9879296 0 791100 -2.9879661 -2.9879661 -0.57190591 0.62094549 -1.2790881 -1.0575751 -2.9879661 0 791200 -2.9879702 -2.9879702 -0.10510471 -0.14983372 0.048049802 -0.2135302 -2.9879702 0 791300 -2.9879706 -2.9879706 -0.0071801577 -0.047165 0.0054863352 0.020138192 -2.9879706 0 791400 -2.9879706 -2.9879706 0.0040700695 0.020534786 -0.033708361 0.025383784 -2.9879706 0 791500 -2.9879706 -2.9879706 0.0012166263 0.0051787469 0.0026005874 -0.0041294554 -2.9879706 0 791600 -2.9879706 -2.9879706 0.00010352812 5.0675651e-05 0.00010332359 0.00015658512 -2.9879706 0 791700 -2.9879706 -2.9879706 1.1723656e-06 -1.9918025e-06 6.6996589e-07 4.8389335e-06 -2.9879706 0 791776 -2.9879706 -2.9879706 -1.2244749e-09 2.0478642e-08 -1.4674306e-08 -9.4777606e-09 -2.9879706 0 Loop time of 4.61317 on 1 procs for 708 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 = -2.98792964965 -2.98797062183 -2.98797062183 Force two-norm initial, final = 0.0150424 7.66173e-10 Force max component initial, final = 0.0127716 1.72295e-10 Final line search alpha, max atom move = 1 1.72295e-10 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4728 | 4.4728 | 4.4728 | 0.0 | 96.96 Neigh | 0.0045938 | 0.0045938 | 0.0045938 | 0.0 | 0.10 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 0.76 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.09993 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791776 -2.9872169 -2.9872169 2.8501038 -2.0367017 3.1369578 7.4500553 -2.9872169 0 791800 -2.9872414 -2.9872414 -0.14333813 -0.16899905 -0.090337502 -0.17067785 -2.9872414 0 791900 -2.987243 -2.987243 0.02698425 0.035916336 -0.0080114822 0.053047895 -2.987243 0 792000 -2.987243 -2.987243 0.00067229992 0.0097267841 -0.004126549 -0.0035833353 -2.987243 0 792100 -2.987243 -2.987243 -0.00045138729 -0.0006712032 -6.5520981e-05 -0.0006174377 -2.987243 0 792138 -2.987243 -2.987243 -2.0906082e-06 3.189429e-05 -5.4369838e-05 1.6203723e-05 -2.987243 0 Loop time of 2.521 on 1 procs for 362 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98721690513 -2.98724299563 -2.98724299563 Force two-norm initial, final = 0.0117849 1.27602e-07 Force max component initial, final = 0.0102129 7.45428e-08 Final line search alpha, max atom move = 0.5 3.72714e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4431 | 2.4431 | 2.4431 | 0.0 | 96.91 Neigh | 0.0046182 | 0.0046182 | 0.0046182 | 0.0 | 0.18 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.05409 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792138 -2.9867381 -2.9867381 1.9204811 -1.3164645 2.02967 5.048238 -2.9867381 0 792200 -2.98675 -2.98675 0.0045536203 -0.018522538 0.045723136 -0.013539738 -2.98675 0 792300 -2.9867502 -2.9867502 7.2356218e-05 0.0034295634 -0.00051585465 -0.0026966401 -2.9867502 0 792400 -2.9867502 -2.9867502 0.0025757986 0.0014114944 0.0042811051 0.0020347965 -2.9867502 0 792494 -2.9867502 -2.9867502 5.8914197e-07 2.8412736e-06 3.9275204e-07 -1.4665998e-06 -2.9867502 0 Loop time of 2.42088 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98673811399 -2.98675016663 -2.98675016663 Force two-norm initial, final = 0.00791723 1.19137e-07 Force max component initial, final = 0.00692154 2.53134e-08 Final line search alpha, max atom move = 0.5 1.26567e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3498 | 2.3498 | 2.3498 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Other | | 0.0526 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52212 ave 52212 max 52212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52212 Ave neighs/atom = 450.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792494 -2.9865119 -2.9865119 0.89026455 -0.6718771 0.94332043 2.3993503 -2.9865119 0 792500 -2.9865138 -2.9865138 0.10788993 0.13628193 0.11901914 0.068368727 -2.9865138 0 792600 -2.9865147 -2.9865147 0.048592071 0.012111829 0.06274373 0.070920655 -2.9865147 0 792700 -2.9865147 -2.9865147 -0.0067419597 -0.017446624 0.0026817119 -0.0054609671 -2.9865147 0 792800 -2.9865147 -2.9865147 0.00057080871 0.0034611056 0.0010306386 -0.0027793181 -2.9865147 0 792900 -2.9865147 -2.9865147 -6.3953365e-05 -0.00018079983 -8.0766266e-05 6.9706001e-05 -2.9865147 0 793000 -2.9865147 -2.9865147 -7.5270253e-06 -5.2403563e-06 1.0216536e-05 -2.7557256e-05 -2.9865147 0 793020 -2.9865147 -2.9865147 6.477433e-05 8.0517905e-05 -5.4818405e-05 0.00016862349 -2.9865147 0 Loop time of 3.41156 on 1 procs for 526 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 = -2.98651190479 -2.98651468327 -2.98651468327 Force two-norm initial, final = 0.00376898 2.67536e-07 Force max component initial, final = 0.00329008 2.31221e-07 Final line search alpha, max atom move = 1 2.31221e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3122 | 3.3122 | 3.3122 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 0.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.02 Other | | 0.07363 | | | 2.16 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793020 -2.9865452 -2.9865452 -0.17585525 -0.064121954 -0.13949434 -0.32394944 -2.9865452 0 793100 -2.9865452 -2.9865452 -0.0079343806 -0.0021395753 -0.0067043992 -0.014959167 -2.9865452 0 793200 -2.9865452 -2.9865452 0.0057692621 0.0055488528 0.0071496784 0.0046092551 -2.9865452 0 793300 -2.9865452 -2.9865452 -0.0005503507 -0.00084460121 -0.00019921774 -0.00060723316 -2.9865452 0 793375 -2.9865452 -2.9865452 -3.2901662e-07 4.1971302e-07 -6.1659551e-07 -7.9016737e-07 -2.9865452 0 Loop time of 2.40125 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654515611 -2.98654519737 -2.98654519737 Force two-norm initial, final = 0.000502608 9.74636e-08 Force max component initial, final = 0.000444237 2.13616e-08 Final line search alpha, max atom move = 0.5 1.06808e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3302 | 2.3302 | 2.3302 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.74 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Other | | 0.05271 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793375 -2.986838 -2.986838 -1.0526515 0.8466773 -1.1212143 -2.8834174 -2.986838 0 793400 -2.9868418 -2.9868418 0.073697801 -0.052611996 -0.033803368 0.30750877 -2.9868418 0 793500 -2.9868421 -2.9868421 0.0025275652 -0.0017318458 0.0068692223 0.002445319 -2.9868421 0 793600 -2.9868421 -2.9868421 0.0010695136 -0.00022897102 -0.0031907677 0.0066282796 -2.9868421 0 793700 -2.9868421 -2.9868421 1.252606e-06 1.0814418e-05 -1.3736706e-06 -5.6829294e-06 -2.9868421 0 793800 -2.9868421 -2.9868421 -4.682169e-07 -3.9252841e-07 -1.6197727e-06 6.0765046e-07 -2.9868421 0 793857 -2.9868421 -2.9868421 -2.1659741e-08 6.2495737e-09 -2.3662502e-08 -4.7566294e-08 -2.9868421 0 Loop time of 3.17436 on 1 procs for 482 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98683803871 -2.98684210102 -2.98684210102 Force two-norm initial, final = 0.00453322 1.0177e-10 Force max component initial, final = 0.00395403 6.52285e-11 Final line search alpha, max atom move = 0.5 3.26143e-11 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.081 | 3.081 | 3.081 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.02 Other | | 0.06881 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793857 -2.9873798 -2.9873798 -2.0043319 1.4639793 -2.1406525 -5.3363225 -2.9873798 0 793900 -2.9873933 -2.9873933 -0.04659774 0.080531998 0.28008791 -0.50041313 -2.9873933 0 794000 -2.9873939 -2.9873939 0.028769755 0.063145586 0.085196499 -0.062032819 -2.9873939 0 794100 -2.9873939 -2.9873939 0.024254822 0.033993719 0.036573386 0.0021973605 -2.9873939 0 794200 -2.9873939 -2.9873939 0.012573288 0.0094294524 0.014012363 0.014278048 -2.9873939 0 794300 -2.9873939 -2.9873939 -0.0082370266 -0.0086301049 -0.013949876 -0.0021310987 -2.9873939 0 794400 -2.9873939 -2.9873939 -0.0004292885 0.0022556266 -8.6026399e-05 -0.0034574657 -2.9873939 0 794500 -2.9873939 -2.9873939 0.0003180631 0.00033324229 0.00026539811 0.00035554889 -2.9873939 0 794600 -2.9873939 -2.9873939 -0.00022890985 -0.00026568115 -0.00019488333 -0.00022616507 -2.9873939 0 794700 -2.9873939 -2.9873939 3.203276e-05 -6.5858863e-05 4.2826563e-05 0.00011913058 -2.9873939 0 794800 -2.9873939 -2.9873939 1.4791603e-06 4.4016835e-07 2.5620472e-06 1.4352653e-06 -2.9873939 0 794900 -2.9873939 -2.9873939 -2.8255317e-06 -5.0462855e-06 -3.5348396e-06 1.0453008e-07 -2.9873939 0 794914 -2.9873939 -2.9873939 1.3135423e-09 -1.3644823e-07 -1.182768e-07 2.5866566e-07 -2.9873939 0 Loop time of 7.04233 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98737977642 -2.98739392474 -2.98739392474 Force two-norm initial, final = 0.00838523 9.19533e-10 Force max component initial, final = 0.00731722 3.54692e-10 Final line search alpha, max atom move = 0.5 1.77346e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8326 | 6.8326 | 6.8326 | 0.0 | 97.02 Neigh | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.02 Comm | 0.053155 | 0.053155 | 0.053155 | 0.0 | 0.75 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.02 Other | | 0.1535 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 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 : 794914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794914 -2.9881465 -2.9881465 -2.8490331 2.0550043 -3.1336689 -7.4684348 -2.9881465 0 795000 -2.9881737 -2.9881737 0.10387186 -0.10329902 0.05841069 0.35650391 -2.9881737 0 795100 -2.9881745 -2.9881745 -0.02370819 -0.12374151 -0.039749224 0.092366167 -2.9881745 0 795200 -2.9881745 -2.9881745 -0.0098863817 -0.0060148866 -0.045705917 0.022061658 -2.9881745 0 795300 -2.9881745 -2.9881745 -0.01227815 0.0078198755 -0.021221318 -0.023433007 -2.9881745 0 795400 -2.9881745 -2.9881745 8.2264011e-05 -0.0005177002 0.00059733004 0.00016716219 -2.9881745 0 795500 -2.9881745 -2.9881745 1.5907951e-06 3.9510529e-06 -3.7331114e-08 8.586636e-07 -2.9881745 0 795600 -2.9881745 -2.9881745 -6.8549906e-08 -1.3208988e-07 -4.790575e-08 -2.5654093e-08 -2.9881745 0 795646 -2.9881745 -2.9881745 -1.4955917e-10 -2.2362377e-10 -1.2105079e-10 -1.0400296e-10 -2.9881745 0 Loop time of 4.84293 on 1 procs for 732 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98814645692 -2.98817449387 -2.98817449387 Force two-norm initial, final = 0.0118034 4.23991e-12 Force max component initial, final = 0.0102395 1.15751e-12 Final line search alpha, max atom move = 0.5 5.78757e-13 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6966 | 4.6966 | 4.6966 | 0.0 | 96.98 Neigh | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.04 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 0.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.1066 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 795646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795646 -2.9890863 -2.9890863 -3.3687823 2.8569169 -4.0573643 -8.9058996 -2.9890863 0 795700 -2.9891257 -2.9891257 -0.29725715 0.68673754 -0.60897721 -0.96953176 -2.9891257 0 795800 -2.9891275 -2.9891275 0.15557742 0.21243412 0.17889545 0.075402688 -2.9891275 0 795900 -2.9891275 -2.9891275 -0.020109846 -0.0099557255 -0.001975835 -0.048397978 -2.9891275 0 796000 -2.9891276 -2.9891276 -5.2773603e-05 -0.00028169033 -7.7558717e-05 0.00020092824 -2.9891276 0 796100 -2.9891276 -2.9891276 0.0024662789 -0.0015158191 0.0038687712 0.0050458846 -2.9891276 0 796200 -2.9891276 -2.9891276 0.00010082445 -0.00012459175 -0.00019471233 0.00062177744 -2.9891276 0 796300 -2.9891276 -2.9891276 -5.3423447e-08 1.1396875e-06 -1.0137654e-05 8.8376966e-06 -2.9891276 0 796353 -2.9891276 -2.9891276 3.5703437e-08 1.0445152e-07 8.4630068e-09 -5.8042105e-09 -2.9891276 0 Loop time of 4.96917 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98908627139 -2.98912755764 -2.98912755764 Force two-norm initial, final = 0.0143924 2.13372e-09 Force max component initial, final = 0.0122081 4.57106e-10 Final line search alpha, max atom move = 0.5 2.28553e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 97.02 Neigh | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.03 Comm | 0.037218 | 0.037218 | 0.037218 | 0.0 | 0.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.1079 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 796353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796353 -2.9901076 -2.9901076 -3.5960961 3.6556384 -4.9413082 -9.5026186 -2.9901076 0 796400 -2.9901527 -2.9901527 0.36195552 0.084847749 1.2831732 -0.28215439 -2.9901527 0 796500 -2.9901554 -2.9901554 -0.14612447 -0.039461913 -0.069220079 -0.32969141 -2.9901554 0 796600 -2.9901557 -2.9901557 -0.044180784 -0.098924984 -0.0040633702 -0.029553996 -2.9901557 0 796700 -2.9901557 -2.9901557 0.0084954027 -9.6930374e-05 0.0010797184 0.02450342 -2.9901557 0 796800 -2.9901557 -2.9901557 0.014992259 0.018822824 0.018980579 0.0071733743 -2.9901557 0 796900 -2.9901557 -2.9901557 -1.6257269e-05 7.0957954e-06 4.937989e-06 -6.0805593e-05 -2.9901557 0 797000 -2.9901557 -2.9901557 -1.9955513e-05 -3.332702e-05 -3.0778218e-05 4.2387002e-06 -2.9901557 0 797059 -2.9901557 -2.9901557 -5.2838716e-10 -1.2459095e-06 1.2970118e-06 -5.2687376e-08 -2.9901557 0 Loop time of 4.67413 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99010763863 -2.99015568504 -2.99015568504 Force two-norm initial, final = 0.0159446 2.5981e-09 Force max component initial, final = 0.0130233 1.77736e-09 Final line search alpha, max atom move = 0.5 8.88678e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5313 | 4.5313 | 4.5313 | 0.0 | 96.94 Neigh | 0.0057919 | 0.0057919 | 0.0057919 | 0.0 | 0.12 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 0.76 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1008 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797059 -2.9910589 -2.9910589 -3.4309748 4.4368502 -5.6896232 -9.0401513 -2.9910589 0 797100 -2.991097 -2.991097 -0.048986635 -0.22148672 0.30778349 -0.23325667 -2.991097 0 797200 -2.9911004 -2.9911004 0.21540263 0.043886632 0.4529959 0.14932536 -2.9911004 0 797300 -2.9911008 -2.9911008 0.044621781 0.04628775 0.082011719 0.0055658748 -2.9911008 0 797400 -2.9911008 -2.9911008 0.00035756839 0.0071599785 0.02648297 -0.032570243 -2.9911008 0 797500 -2.9911008 -2.9911008 0.0018674463 -0.01086986 -0.0032032225 0.019675421 -2.9911008 0 797600 -2.9911008 -2.9911008 0.00017301344 0.00028306025 0.0002245623 1.1417784e-05 -2.9911008 0 797620 -2.9911008 -2.9911008 8.9531979e-05 0.00039642476 -0.00014414946 1.6320634e-05 -2.9911008 0 Loop time of 3.78193 on 1 procs for 561 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99105885055 -2.99110081524 -2.99110081524 Force two-norm initial, final = 0.0162111 5.95243e-07 Force max component initial, final = 0.0123868 5.42949e-07 Final line search alpha, max atom move = 1 5.42949e-07 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6657 | 3.6657 | 3.6657 | 0.0 | 96.93 Neigh | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 0.11 Comm | 0.029383 | 0.029383 | 0.029383 | 0.0 | 0.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.02 Other | | 0.0817 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797620 -2.9917116 -2.9917116 -2.2361675 5.2999395 -6.1728713 -5.8355706 -2.9917116 0 797700 -2.991731 -2.991731 -0.085447534 -0.040724481 -0.0091828832 -0.20643524 -2.991731 0 797800 -2.9917314 -2.9917314 -0.012107078 -0.03101859 0.017227813 -0.022530457 -2.9917314 0 797900 -2.9917314 -2.9917314 0.0066137728 0.029349266 0.0046390848 -0.014147032 -2.9917314 0 798000 -2.9917314 -2.9917314 -0.00074981883 -0.00078759227 -0.00089200645 -0.00056985778 -2.9917314 0 798091 -2.9917314 -2.9917314 1.6007099e-05 2.9146139e-05 2.1239124e-05 -2.3639669e-06 -2.9917314 0 Loop time of 3.17698 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99171156283 -2.99173135808 -2.99173135808 Force two-norm initial, final = 0.0139075 5.83849e-08 Force max component initial, final = 0.00845631 3.99119e-08 Final line search alpha, max atom move = 0.5 1.99559e-08 Iterations, force evaluations = 471 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.081 | 3.081 | 3.081 | 0.0 | 96.98 Neigh | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.11 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 0.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.02 Other | | 0.06877 | | | 2.16 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: 52348 ave 52348 max 52348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52348 Ave neighs/atom = 451.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798091 -2.9917746 -2.9917746 -0.15397732 6.1310701 -6.1811095 -0.41189258 -2.9917746 0 798100 -2.991777 -2.991777 -0.10200897 -0.10259674 -0.10486089 -0.09856927 -2.991777 0 798200 -2.991777 -2.991777 0.011838809 0.01971872 0.021799686 -0.0060019803 -2.991777 0 798300 -2.991777 -2.991777 0.00073445068 -0.00040109297 -9.9616807e-05 0.0027040618 -2.991777 0 798400 -2.991777 -2.991777 -0.0012731033 -0.0011092036 -0.00091533966 -0.0017947665 -2.991777 0 798500 -2.991777 -2.991777 -6.8565685e-06 4.3620059e-06 -1.724126e-05 -7.6904514e-06 -2.991777 0 798600 -2.991777 -2.991777 2.3918025e-06 -5.5574855e-06 9.2137906e-06 3.5191025e-06 -2.991777 0 798700 -2.991777 -2.991777 -2.1219376e-08 8.9717306e-07 -7.3701128e-07 -2.2381991e-07 -2.991777 0 798795 -2.991777 -2.991777 -8.1922371e-10 1.849259e-09 -3.9714084e-09 -3.355218e-10 -2.991777 0 Loop time of 4.6031 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99177464731 -2.99177704605 -2.99177704605 Force two-norm initial, final = 0.0119395 7.02146e-12 Force max component initial, final = 0.00846649 5.44121e-12 Final line search alpha, max atom move = 0.5 2.72061e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4674 | 4.4674 | 4.4674 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.75 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.1003 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52342 ave 52342 max 52342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52342 Ave neighs/atom = 451.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798795 -2.9910055 -2.9910055 2.7657409 6.5366754 -5.63323 7.3937773 -2.9910055 0 798800 -2.9910253 -2.9910253 -0.046857711 3.421639 -2.7046511 -0.85756104 -2.9910253 0 798900 -2.9910332 -2.9910332 0.095761386 0.48768954 0.15444743 -0.35485281 -2.9910332 0 799000 -2.991034 -2.991034 -0.18876209 -0.26760053 -0.11869444 -0.17999131 -2.991034 0 799100 -2.991034 -2.991034 0.0045896252 0.0011365399 -0.01303263 0.025664966 -2.991034 0 799200 -2.991034 -2.991034 -0.016777822 0.0077911883 0.013546625 -0.071671278 -2.991034 0 799300 -2.991034 -2.991034 0.0016493798 0.0029545016 0.0012095518 0.00078408611 -2.991034 0 799400 -2.991034 -2.991034 0.00016823249 0.00017982647 -6.4320686e-05 0.0003891917 -2.991034 0 799402 -2.991034 -2.991034 -0.00049684135 -0.000630974 -5.9998077e-05 -0.00079955198 -2.991034 0 Loop time of 4.14643 on 1 procs for 607 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99100546765 -2.99103403117 -2.99103403117 Force two-norm initial, final = 0.0158379 1.42726e-06 Force max component initial, final = 0.0101274 1.09511e-06 Final line search alpha, max atom move = 1 1.09511e-06 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0237 | 4.0237 | 4.0237 | 0.0 | 97.04 Neigh | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.04 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 0.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.01 Other | | 0.08917 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799402 -2.9893637 -2.9893637 5.9614418 6.2563967 -4.6109975 16.238926 -2.9893637 0 799500 -2.9894857 -2.9894857 0.008452454 -0.010581924 0.047815289 -0.011876003 -2.9894857 0 799600 -2.9894859 -2.9894859 -0.030097291 -0.0036007082 -0.030333558 -0.056357606 -2.9894859 0 799700 -2.9894859 -2.9894859 0.0085436635 0.0035067515 0.0073092252 0.014815014 -2.9894859 0 799800 -2.9894859 -2.9894859 -0.0034312178 -0.0046607645 -0.00054655358 -0.0050863353 -2.9894859 0 799900 -2.9894859 -2.9894859 0.0022954886 0.00017767038 -0.00030576984 0.0070145654 -2.9894859 0 800000 -2.9894859 -2.9894859 6.7337598e-05 6.5412764e-05 -6.894206e-05 0.00020554209 -2.9894859 0 800021 -2.9894859 -2.9894859 1.3685539e-05 1.9639838e-05 1.2505068e-07 2.1291729e-05 -2.9894859 0 Loop time of 4.06862 on 1 procs for 619 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98936373927 -2.98948589295 -2.98948589295 Force two-norm initial, final = 0.0254794 3.63192e-07 Force max component initial, final = 0.0222462 6.56039e-08 Final line search alpha, max atom move = 0.5 3.2802e-08 Iterations, force evaluations = 619 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9456 | 3.9456 | 3.9456 | 0.0 | 96.98 Neigh | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.09 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 0.76 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.02 Other | | 0.0877 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800021 -2.9870764 -2.9870764 8.6253321 5.2405873 -3.3805716 24.015981 -2.9870764 0 800100 -2.9873224 -2.9873224 -0.12932824 -0.11159898 -0.23868692 -0.037698822 -2.9873224 0 800200 -2.9873232 -2.9873232 -0.10935617 -0.27641338 0.10390021 -0.15555535 -2.9873232 0 800300 -2.9873235 -2.9873235 -0.042793773 -0.0068028794 -0.059532246 -0.062046194 -2.9873235 0 800400 -2.9873237 -2.9873237 -0.0024846147 -0.031290428 0.052573706 -0.028737123 -2.9873237 0 800500 -2.9873237 -2.9873237 -0.016425745 -0.0097138192 -0.022701699 -0.016861718 -2.9873237 0 800600 -2.9873237 -2.9873237 -0.0059536603 0.0030825972 -0.015873508 -0.0050700702 -2.9873237 0 800700 -2.9873237 -2.9873237 0.0076516492 0.003327256 0.017557707 0.0020699841 -2.9873237 0 800800 -2.9873237 -2.9873237 -2.0531761e-05 -5.4604979e-05 -4.3350631e-05 3.6360328e-05 -2.9873237 0 800853 -2.9873237 -2.9873237 2.2734311e-05 0.00011165248 1.5174087e-06 -4.4966956e-05 -2.9873237 0 Loop time of 5.4858 on 1 procs for 832 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98707642207 -2.98732371659 -2.98732371659 Force two-norm initial, final = 0.0352647 1.89081e-07 Force max component initial, final = 0.0329111 1.53082e-07 Final line search alpha, max atom move = 0.5 7.6541e-08 Iterations, force evaluations = 832 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3147 | 5.3147 | 5.3147 | 0.0 | 96.88 Neigh | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 0.14 Comm | 0.042253 | 0.042253 | 0.042253 | 0.0 | 0.77 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 800853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800853 -2.984491 -2.984491 10.193116 3.803652 -2.2403702 29.016065 -2.984491 0 800900 -2.9848244 -2.9848244 -0.057102919 0.13494187 -0.4783153 0.17206467 -2.9848244 0 801000 -2.9848307 -2.9848307 0.088287807 0.060127671 -0.10494402 0.30967977 -2.9848307 0 801100 -2.9848324 -2.9848324 -0.11588855 -0.22503908 0.057916807 -0.18054337 -2.9848324 0 801200 -2.9848331 -2.9848331 -0.27374597 -0.2316936 -0.36764379 -0.22190052 -2.9848331 0 801300 -2.9848344 -2.9848344 0.0065370294 0.0030334485 0.0065169708 0.010060669 -2.9848344 0 801400 -2.9848344 -2.9848344 0.0036698884 0.0055089515 0.0010555325 0.0044451812 -2.9848344 0 801500 -2.9848344 -2.9848344 0.002402299 0.004416451 -0.0014800405 0.0042704864 -2.9848344 0 801600 -2.9848344 -2.9848344 5.1312558e-05 -5.1328855e-06 0.00011802813 4.1042425e-05 -2.9848344 0 801700 -2.9848344 -2.9848344 2.9331578e-05 2.7219305e-05 4.9877472e-05 1.0897956e-05 -2.9848344 0 801800 -2.9848344 -2.9848344 4.0827902e-06 3.655479e-06 1.5541069e-05 -6.9481772e-06 -2.9848344 0 801893 -2.9848344 -2.9848344 -2.5387981e-07 -2.4786109e-07 -6.7187704e-07 1.5809869e-07 -2.9848344 0 Loop time of 6.81182 on 1 procs for 1040 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 = -2.98449101167 -2.98483441111 -2.98483441111 Force two-norm initial, final = 0.0417551 1.36188e-09 Force max component initial, final = 0.0397822 9.21738e-10 Final line search alpha, max atom move = 1 9.21738e-10 Iterations, force evaluations = 1040 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6024 | 6.6024 | 6.6024 | 0.0 | 96.93 Neigh | 0.0073538 | 0.0073538 | 0.0073538 | 0.0 | 0.11 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 0.76 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.02 Other | | 0.1488 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 801893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801893 -2.9819044 -2.9819044 10.695563 2.3613586 -1.355526 31.080856 -2.9819044 0 801900 -2.9821616 -2.9821616 1.9054256 1.0832624 1.2222095 3.4108051 -2.9821616 0 802000 -2.9822775 -2.9822775 0.92195296 0.59414876 1.9422819 0.22942825 -2.9822775 0 802100 -2.9822812 -2.9822812 0.0052887302 -0.047318774 -0.062989976 0.12617494 -2.9822812 0 802200 -2.9822813 -2.9822813 -0.079629056 -0.054648279 -0.07251119 -0.1117277 -2.9822813 0 802300 -2.9822814 -2.9822814 0.0306145 0.02053948 0.0038624243 0.067441596 -2.9822814 0 802400 -2.9822814 -2.9822814 0.0017450148 0.0013081933 -0.0006762789 0.0046031301 -2.9822814 0 802500 -2.9822814 -2.9822814 3.1468909e-05 -7.7832496e-05 -4.0087768e-05 0.00021232699 -2.9822814 0 802597 -2.9822814 -2.9822814 -1.5214724e-06 -2.74325e-06 -6.1489027e-06 4.3277357e-06 -2.9822814 0 Loop time of 4.68779 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98190444581 -2.98228137725 -2.98228137725 Force two-norm initial, final = 0.0443772 3.48536e-08 Force max component initial, final = 0.042638 8.44043e-09 Final line search alpha, max atom move = 0.5 4.22022e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5405 | 4.5405 | 4.5405 | 0.0 | 96.86 Neigh | 0.0088091 | 0.0088091 | 0.0088091 | 0.0 | 0.19 Comm | 0.035636 | 0.035636 | 0.035636 | 0.0 | 0.76 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.01 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 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 : 802597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802597 -2.9794808 -2.9794808 10.313368 1.042849 -0.76695509 30.66421 -2.9794808 0 802600 -2.9795261 -2.9795261 11.850338 5.1333444 4.175746 26.241923 -2.9795261 0 802700 -2.9798337 -2.9798337 0.50231694 0.84620156 0.24825475 0.41249451 -2.9798337 0 802800 -2.9798377 -2.9798377 0.42082906 0.17626504 0.70587147 0.38035066 -2.9798377 0 802900 -2.9798391 -2.9798391 0.18267932 0.29591486 0.14221112 0.10991197 -2.9798391 0 803000 -2.9798397 -2.9798397 -0.0042269771 -0.0069908691 -0.050627853 0.044937791 -2.9798397 0 803100 -2.9798398 -2.9798398 -0.016527536 -0.030009731 -0.0030245834 -0.016548292 -2.9798398 0 803200 -2.9798398 -2.9798398 -0.0012062307 -0.0011707124 -0.002395121 -5.2858769e-05 -2.9798398 0 803300 -2.9798398 -2.9798398 -0.00024206667 -0.00042697185 -5.7087724e-05 -0.00024214046 -2.9798398 0 803301 -2.9798398 -2.9798398 -0.00024206667 -0.00042697185 -5.7087724e-05 -0.00024214046 -2.9798398 0 Loop time of 4.65006 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97948084599 -2.97983979113 -2.97983979113 Force two-norm initial, final = 0.0436391 7.29425e-07 Force max component initial, final = 0.042093 5.8655e-07 Final line search alpha, max atom move = 0.5 2.93275e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5023 | 4.5023 | 4.5023 | 0.0 | 96.82 Neigh | 0.009629 | 0.009629 | 0.009629 | 0.0 | 0.21 Comm | 0.036388 | 0.036388 | 0.036388 | 0.0 | 0.78 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803301 -2.9773002 -2.9773002 9.4615898 0.058902892 -0.35487763 28.680744 -2.9773002 0 803400 -2.9776049 -2.9776049 0.70955366 0.73165486 0.04067639 1.3563297 -2.9776049 0 803500 -2.9776115 -2.9776115 -0.038091049 0.23852839 0.032966979 -0.38576852 -2.9776115 0 803600 -2.9776119 -2.9776119 -0.082337829 -0.019852755 -0.074464159 -0.15269657 -2.9776119 0 803700 -2.977612 -2.977612 0.023862764 0.024859003 0.041184704 0.0055445844 -2.977612 0 803800 -2.977612 -2.977612 0.026063819 0.043462935 0.029839836 0.0048886865 -2.977612 0 803900 -2.977612 -2.977612 0.00081514951 0.00049792156 0.0022115836 -0.00026405659 -2.977612 0 804000 -2.977612 -2.977612 0.00063677101 0.0016891919 0.00049455584 -0.00027343467 -2.977612 0 804093 -2.977612 -2.977612 0.00019243426 3.3449084e-05 0.00039441928 0.0001494344 -2.977612 0 Loop time of 5.27703 on 1 procs for 792 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 = -2.97730024925 -2.97761202161 -2.97761202161 Force two-norm initial, final = 0.0407679 5.88945e-07 Force max component initial, final = 0.0393954 5.42068e-07 Final line search alpha, max atom move = 1 5.42068e-07 Iterations, force evaluations = 792 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1189 | 5.1189 | 5.1189 | 0.0 | 97.00 Neigh | 0.0053341 | 0.0053341 | 0.0053341 | 0.0 | 0.10 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1132 | | | 2.15 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: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804093 -2.9753935 -2.9753935 8.3862407 -0.59963403 -0.16945852 25.927815 -2.9753935 0 804100 -2.9755632 -2.9755632 1.2963227 0.60424697 0.43697469 2.8477463 -2.9755632 0 804200 -2.975644 -2.975644 0.61965195 0.74487367 -0.10538451 1.2194667 -2.975644 0 804300 -2.9756466 -2.9756466 -0.072620611 0.026622834 -0.028782028 -0.21570264 -2.9756466 0 804400 -2.9756467 -2.9756467 0.016173436 -0.019713516 0.01711224 0.051121585 -2.9756467 0 804500 -2.9756467 -2.9756467 -0.065993751 -0.042928547 -0.098807912 -0.056244795 -2.9756467 0 804600 -2.9756467 -2.9756467 -0.00072378167 -0.00099052056 -0.0007090037 -0.00047182074 -2.9756467 0 804700 -2.9756467 -2.9756467 -0.00010089272 -0.00014274584 -8.9505374e-05 -7.042694e-05 -2.9756467 0 804799 -2.9756467 -2.9756467 2.3409306e-09 1.9950207e-08 -3.1227725e-08 1.830031e-08 -2.9756467 0 Loop time of 4.76435 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97539353585 -2.97564671103 -2.97564671103 Force two-norm initial, final = 0.0368409 2.10862e-09 Force max component initial, final = 0.0356361 3.94076e-10 Final line search alpha, max atom move = 0.5 1.97038e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6163 | 4.6163 | 4.6163 | 0.0 | 96.89 Neigh | 0.0067377 | 0.0067377 | 0.0067377 | 0.0 | 0.14 Comm | 0.036317 | 0.036317 | 0.036317 | 0.0 | 0.76 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.1041 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804799 -2.9756472 -2.9756472 -0.0020670478 -0.00049109252 0.00077782895 -0.0064878799 -2.9756472 0 804800 -2.9756472 -2.9756472 0.0011592112 0.0012812747 0.0016670001 0.00052935879 -2.9756472 0 804900 -2.9756472 -2.9756472 -4.3274203e-06 3.0251657e-07 -6.3881785e-06 -6.896599e-06 -2.9756472 0 805000 -2.9756472 -2.9756472 -1.5011217e-06 -2.8361548e-06 -5.7912192e-07 -1.0880882e-06 -2.9756472 0 805006 -2.9756472 -2.9756472 -7.4296487e-08 3.5313856e-08 -1.8056316e-07 -7.7640154e-08 -2.9756472 0 Loop time of 1.3374 on 1 procs for 207 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 = -2.9756472483 -2.97564724832 -2.97564724832 Force two-norm initial, final = 9.30038e-06 3.77354e-10 Force max component initial, final = 8.92226e-06 2.48314e-10 Final line search alpha, max atom move = 1 2.48314e-10 Iterations, force evaluations = 207 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 0.76 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Other | | 0.02888 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51942 ave 51942 max 51942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51942 Ave neighs/atom = 447.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805006 -2.973759 -2.973759 7.2540545 -0.89080079 -0.043443835 22.696408 -2.973759 0 805100 -2.9739516 -2.9739516 0.35422552 0.30317217 -0.14452918 0.90403356 -2.9739516 0 805200 -2.9739536 -2.9739536 -0.061994861 -0.084079499 -0.077688449 -0.024216636 -2.9739536 0 805300 -2.9739537 -2.9739537 0.016311948 0.0086028526 0.0399474 0.00038559231 -2.9739537 0 805400 -2.9739537 -2.9739537 0.018920599 -0.021160255 0.008109064 0.069812988 -2.9739537 0 805500 -2.9739538 -2.9739538 -0.00011235647 -0.00044473366 -0.00059755187 0.00070521611 -2.9739538 0 805600 -2.9739538 -2.9739538 -0.00017107118 -0.0001857583 -0.00012294486 -0.00020451037 -2.9739538 0 805700 -2.9739538 -2.9739538 -2.4953616e-06 -1.8472322e-08 -8.6648543e-07 -6.6011269e-06 -2.9739538 0 805716 -2.9739538 -2.9739538 5.2646077e-09 -5.0725422e-10 -5.1294163e-08 6.759524e-08 -2.9739538 0 Loop time of 4.827 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97375900749 -2.97395375271 -2.97395375271 Force two-norm initial, final = 0.0322536 1.01913e-09 Force max component initial, final = 0.0312125 2.4103e-10 Final line search alpha, max atom move = 0.5 1.20515e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.678 | 4.678 | 4.678 | 0.0 | 96.91 Neigh | 0.0067642 | 0.0067642 | 0.0067642 | 0.0 | 0.14 Comm | 0.036598 | 0.036598 | 0.036598 | 0.0 | 0.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.1047 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805716 -2.9723824 -2.9723824 6.1131129 -1.0425288 0.022707499 19.35916 -2.9723824 0 805800 -2.9725194 -2.9725194 -0.59582703 -1.2062743 -0.77830629 0.19709951 -2.9725194 0 805900 -2.9725243 -2.9725243 0.22646491 0.68493322 0.26435792 -0.2698964 -2.9725243 0 806000 -2.9725251 -2.9725251 -0.046710154 -0.128494 -0.059765102 0.048128642 -2.9725251 0 806100 -2.9725252 -2.9725252 0.016604876 0.018881935 0.011967671 0.018965024 -2.9725252 0 806200 -2.9725252 -2.9725252 0.00010841287 0.017676847 -0.026188553 0.0088369441 -2.9725252 0 806300 -2.9725252 -2.9725252 -0.0022475556 -0.0028290357 -0.0020100112 -0.0019036198 -2.9725252 0 806400 -2.9725252 -2.9725252 1.8704783e-05 -7.5509306e-05 0.00014494173 -1.3318072e-05 -2.9725252 0 806500 -2.9725252 -2.9725252 -3.0126502e-05 -3.2667814e-05 -5.6960686e-05 -7.5100566e-07 -2.9725252 0 806600 -2.9725252 -2.9725252 3.8212015e-07 4.2266795e-07 7.6582979e-07 -4.2137293e-08 -2.9725252 0 806690 -2.9725252 -2.9725252 -9.8992533e-09 2.3231415e-09 -1.4106745e-08 -1.7914157e-08 -2.9725252 0 Loop time of 6.46491 on 1 procs for 974 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 = -2.97238238794 -2.97252518056 -2.97252518056 Force two-norm initial, final = 0.0275208 3.243e-11 Force max component initial, final = 0.0266367 2.46485e-11 Final line search alpha, max atom move = 1 2.46485e-11 Iterations, force evaluations = 974 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2672 | 6.2672 | 6.2672 | 0.0 | 96.94 Neigh | 0.0063183 | 0.0063183 | 0.0063183 | 0.0 | 0.10 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 0.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.1407 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806690 -2.9712504 -2.9712504 5.0157737 -1.0459909 0.052888706 16.040423 -2.9712504 0 806700 -2.9713297 -2.9713297 0.14639725 -0.0065098387 0.25875943 0.18694215 -2.9713297 0 806800 -2.9713483 -2.9713483 -0.57541419 -0.56136062 -0.3532893 -0.81159264 -2.9713483 0 806900 -2.9713494 -2.9713494 -0.025225754 0.021212998 -0.033765036 -0.063125223 -2.9713494 0 807000 -2.9713494 -2.9713494 -0.032033602 0.0028512151 -0.1110011 0.012049078 -2.9713494 0 807100 -2.9713495 -2.9713495 -0.022616359 -0.031740661 -0.026229364 -0.0098790504 -2.9713495 0 807200 -2.9713495 -2.9713495 -0.00029881724 5.1124878e-06 -7.8232587e-05 -0.00082333162 -2.9713495 0 807300 -2.9713495 -2.9713495 1.2984395e-05 1.1015139e-05 3.5556699e-05 -7.6186528e-06 -2.9713495 0 807396 -2.9713495 -2.9713495 -5.6371479e-10 -2.3648081e-09 3.3941345e-09 -2.7204708e-09 -2.9713495 0 Loop time of 4.87531 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97125036073 -2.97134945263 -2.97134945263 Force two-norm initial, final = 0.0228125 1.8705e-10 Force max component initial, final = 0.0220803 3.63875e-11 Final line search alpha, max atom move = 0.5 1.81938e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7244 | 4.7244 | 4.7244 | 0.0 | 96.91 Neigh | 0.0070598 | 0.0070598 | 0.0070598 | 0.0 | 0.14 Comm | 0.036601 | 0.036601 | 0.036601 | 0.0 | 0.75 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.01 Other | | 0.1063 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807396 -2.9703485 -2.9703485 3.9400295 -1.0215555 0.053860386 12.787784 -2.9703485 0 807400 -2.970366 -2.970366 -8.680941 -14.234252 -15.425918 3.6173474 -2.970366 0 807500 -2.970412 -2.970412 -0.85684759 -0.80279897 -0.800726 -0.9670178 -2.970412 0 807600 -2.9704124 -2.9704124 0.047118974 0.044345229 0.080117811 0.016893882 -2.9704124 0 807700 -2.9704124 -2.9704124 -0.010793102 -0.029430729 -0.014871453 0.011922878 -2.9704124 0 807800 -2.9704124 -2.9704124 0.00018264032 9.6585029e-05 0.00050363862 -5.2302705e-05 -2.9704124 0 807900 -2.9704124 -2.9704124 -0.00018471378 0.00035968368 -0.00073930882 -0.00017451618 -2.9704124 0 808000 -2.9704124 -2.9704124 -4.6248191e-05 -7.8007825e-05 -1.8073249e-05 -4.2663499e-05 -2.9704124 0 808100 -2.9704124 -2.9704124 1.649121e-09 9.2837861e-09 1.9671689e-07 -2.0105331e-07 -2.9704124 0 808102 -2.9704124 -2.9704124 -2.6406057e-09 -2.7358812e-09 -3.0284623e-09 -2.1574737e-09 -2.9704124 0 Loop time of 4.7186 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97034849016 -2.97041239866 -2.97041239866 Force two-norm initial, final = 0.0182033 1.00965e-10 Force max component initial, final = 0.0176096 1.79646e-11 Final line search alpha, max atom move = 0.5 8.98231e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5757 | 4.5757 | 4.5757 | 0.0 | 96.97 Neigh | 0.003495 | 0.003495 | 0.003495 | 0.0 | 0.07 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 0.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1024 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808102 -2.9696662 -2.9696662 2.9746758 -0.82130765 0.061820464 9.6835147 -2.9696662 0 808200 -2.9697031 -2.9697031 -0.053172508 -0.072617977 0.057975473 -0.14487502 -2.9697031 0 808300 -2.9697033 -2.9697033 0.029635835 0.035376796 0.068076718 -0.01454601 -2.9697033 0 808400 -2.9697034 -2.9697034 0.025859494 -0.0036211014 0.032240576 0.048959008 -2.9697034 0 808500 -2.9697034 -2.9697034 0.00040495463 0.00076189983 0.00061011799 -0.00015715392 -2.9697034 0 808600 -2.9697034 -2.9697034 -0.00019259988 -0.00022094668 -0.0002373712 -0.00011948176 -2.9697034 0 808700 -2.9697034 -2.9697034 1.8313722e-05 1.7119168e-05 1.5886249e-05 2.1935749e-05 -2.9697034 0 808800 -2.9697034 -2.9697034 -1.1359404e-06 -2.6559515e-08 -3.0132006e-07 -3.0799415e-06 -2.9697034 0 808808 -2.9697034 -2.9697034 -3.4040311e-10 -3.4079528e-08 1.852941e-08 1.4528908e-08 -2.9697034 0 Loop time of 4.66629 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96966616084 -2.96970335875 -2.96970335875 Force two-norm initial, final = 0.0137885 6.03632e-10 Force max component initial, final = 0.013339 1.37374e-10 Final line search alpha, max atom move = 0.5 6.8687e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5245 | 4.5245 | 4.5245 | 0.0 | 96.96 Neigh | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 0.08 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 0.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.02 Other | | 0.101 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808808 -2.9691922 -2.9691922 2.0823149 -0.49432059 0.013938832 6.7273265 -2.9691922 0 808900 -2.9692103 -2.9692103 0.23069875 0.30962042 0.12742957 0.25504626 -2.9692103 0 809000 -2.9692104 -2.9692104 0.008437849 0.0063125469 0.022619121 -0.0036181203 -2.9692104 0 809100 -2.9692104 -2.9692104 7.716259e-05 0.00063933307 8.0723422e-05 -0.00048856873 -2.9692104 0 809161 -2.9692104 -2.9692104 -3.0545143e-06 -3.2995532e-05 2.2751731e-05 1.0802588e-06 -2.9692104 0 Loop time of 2.38444 on 1 procs for 353 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96919224679 -2.96921042708 -2.96921042708 Force two-norm initial, final = 0.00956885 7.86323e-08 Force max component initial, final = 0.00926905 4.54701e-08 Final line search alpha, max atom move = 0.5 2.2735e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3112 | 2.3112 | 2.3112 | 0.0 | 96.93 Neigh | 0.0022309 | 0.0022309 | 0.0022309 | 0.0 | 0.09 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 0.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Other | | 0.05253 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809161 -2.9689191 -2.9689191 1.1444262 -0.34281617 0.012269224 3.7638256 -2.9689191 0 809200 -2.9689248 -2.9689248 0.18240768 0.055469591 0.01332565 0.47842779 -2.9689248 0 809300 -2.9689251 -2.9689251 0.028501099 0.051950522 0.06122334 -0.027670565 -2.9689251 0 809400 -2.9689251 -2.9689251 -0.01436184 -0.01226503 -0.011699905 -0.019120587 -2.9689251 0 809500 -2.9689251 -2.9689251 0.00014523901 -0.00045847933 -0.00065651002 0.0015507064 -2.9689251 0 809514 -2.9689251 -2.9689251 -1.9921962e-05 1.367158e-06 2.2723556e-06 -6.3405398e-05 -2.9689251 0 Loop time of 2.37531 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96891912471 -2.96892510098 -2.96892510098 Force two-norm initial, final = 0.00536687 1.87498e-07 Force max component initial, final = 0.00518676 8.73764e-08 Final line search alpha, max atom move = 0.5 4.36882e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3046 | 2.3046 | 2.3046 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Other | | 0.05233 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809514 -2.9688452 -2.9688452 0.31053922 -0.12628861 0.0082782216 1.049628 -2.9688452 0 809600 -2.9688456 -2.9688456 -0.040322056 -0.068877772 0.01692239 -0.069010786 -2.9688456 0 809700 -2.9688456 -2.9688456 -0.0057046151 0.001402951 -0.0091210574 -0.0093957389 -2.9688456 0 809800 -2.9688456 -2.9688456 -0.0010668119 -0.00096946748 0.00060039016 -0.0028313583 -2.9688456 0 809900 -2.9688456 -2.9688456 0.0021784125 0.0061486789 -0.00072878595 0.0011153445 -2.9688456 0 810000 -2.9688456 -2.9688456 8.837801e-06 8.5996888e-05 0.00030138964 -0.00036087312 -2.9688456 0 810100 -2.9688456 -2.9688456 -3.3736556e-05 -6.5306124e-05 -2.1168872e-05 -1.4734674e-05 -2.9688456 0 810200 -2.9688456 -2.9688456 4.1001786e-07 2.3192528e-06 -2.1226448e-06 1.0334456e-06 -2.9688456 0 810300 -2.9688456 -2.9688456 -1.2640804e-07 -2.7122075e-08 1.959871e-07 -5.4808914e-07 -2.9688456 0 810400 -2.9688456 -2.9688456 -7.3922313e-08 -2.4086523e-07 1.0028957e-09 1.8095394e-08 -2.9688456 0 810500 -2.9688456 -2.9688456 9.9399491e-08 4.3371605e-08 1.4441713e-07 1.1040974e-07 -2.9688456 0 810593 -2.9688456 -2.9688456 -1.6925192e-09 -7.420233e-09 -8.7070528e-09 1.1049728e-08 -2.9688456 0 Loop time of 7.28635 on 1 procs for 1079 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96884515805 -2.96884563203 -2.96884563203 Force two-norm initial, final = 0.00150161 3.49016e-11 Force max component initial, final = 0.00144659 1.52286e-11 Final line search alpha, max atom move = 0.5 7.61431e-12 Iterations, force evaluations = 1079 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0772 | 7.0772 | 7.0772 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053479 | 0.053479 | 0.053479 | 0.0 | 0.73 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.1543 | | | 2.12 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: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810593 -2.9689651 -2.9689651 -0.43711934 0.19011083 0.025009075 -1.5264779 -2.9689651 0 810600 -2.9689658 -2.9689658 -0.22764759 -0.46397108 -0.45676219 0.2377905 -2.9689658 0 810700 -2.9689661 -2.9689661 0.035775169 0.014271667 -0.047479638 0.14053348 -2.9689661 0 810800 -2.9689661 -2.9689661 0.0026069681 0.0045604447 0.001244896 0.0020155635 -2.9689661 0 810900 -2.9689661 -2.9689661 -0.00015200062 0.002615935 0.0018204122 -0.0048923491 -2.9689661 0 810949 -2.9689661 -2.9689661 -7.8944593e-07 9.3904025e-07 -3.9662695e-08 -3.2677153e-06 -2.9689661 0 Loop time of 2.35394 on 1 procs for 356 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96896508495 -2.96896614135 -2.96896614135 Force two-norm initial, final = 0.00218766 7.85058e-08 Force max component initial, final = 0.00210383 1.8205e-08 Final line search alpha, max atom move = 0.5 9.10251e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2846 | 2.2846 | 2.2846 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.76 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Other | | 0.05111 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810949 -2.9692836 -2.9692836 -1.299371 0.40232339 -0.096331896 -4.2041046 -2.9692836 0 811000 -2.9692908 -2.9692908 -0.017020772 0.27401939 0.12270982 -0.44779152 -2.9692908 0 811100 -2.9692913 -2.9692913 -0.074849726 -0.14468088 -0.1369178 0.057049499 -2.9692913 0 811200 -2.9692914 -2.9692914 0.015552156 0.015410648 0.015624876 0.015620944 -2.9692914 0 811300 -2.9692914 -2.9692914 0.0020906564 0.0020380428 0.0011603328 0.0030735937 -2.9692914 0 811400 -2.9692914 -2.9692914 -0.0020157662 -0.00065517206 2.6394664e-05 -0.0054185213 -2.9692914 0 811500 -2.9692914 -2.9692914 0.00025675568 0.00032910316 0.00022001444 0.00022114942 -2.9692914 0 811600 -2.9692914 -2.9692914 8.3286549e-07 -1.4800857e-06 -3.9270464e-08 4.0179527e-06 -2.9692914 0 811700 -2.9692914 -2.9692914 9.0680543e-08 3.0396779e-07 -7.3037925e-07 6.9845308e-07 -2.9692914 0 811800 -2.9692914 -2.9692914 -9.3640551e-09 2.210418e-09 -1.9867818e-08 -1.0434765e-08 -2.9692914 0 811844 -2.9692914 -2.9692914 -4.0184173e-09 -5.7367977e-10 -5.4356812e-09 -6.0458907e-09 -2.9692914 0 Loop time of 5.85649 on 1 procs for 895 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 = -2.96928363934 -2.96929136913 -2.96929136913 Force two-norm initial, final = 0.00599422 1.34634e-11 Force max component initial, final = 0.00579398 8.33224e-12 Final line search alpha, max atom move = 1 8.33224e-12 Iterations, force evaluations = 895 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6846 | 5.6846 | 5.6846 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04412 | 0.04412 | 0.04412 | 0.0 | 0.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.02 Other | | 0.1266 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811844 -2.9698061 -2.9698061 -2.1540837 0.46990167 -0.084077432 -6.8480754 -2.9698061 0 811900 -2.9698264 -2.9698264 -0.23859714 -0.25822324 -0.3028119 -0.15475629 -2.9698264 0 812000 -2.9698267 -2.9698267 -0.040722235 -0.070595594 -0.044464419 -0.0071066922 -2.9698267 0 812100 -2.9698267 -2.9698267 -0.0012207333 -0.0018991101 -0.0032058227 0.0014427328 -2.9698267 0 812196 -2.9698267 -2.9698267 1.3889831e-05 1.2413085e-05 1.5368573e-05 1.3887836e-05 -2.9698267 0 Loop time of 2.29216 on 1 procs for 352 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9698061282 -2.96982669674 -2.96982669674 Force two-norm initial, final = 0.00973637 6.35371e-08 Force max component initial, final = 0.00943676 2.11746e-08 Final line search alpha, max atom move = 0.5 1.05873e-08 Iterations, force evaluations = 352 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.222 | 2.222 | 2.222 | 0.0 | 96.94 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.08 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 0.76 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Other | | 0.05055 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812196 -2.9705406 -2.9705406 -2.9542076 0.67240219 -0.14200089 -9.3930242 -2.9705406 0 812200 -2.9705651 -2.9705651 -5.4398534 -8.9464048 -3.050582 -4.3225735 -2.9705651 0 812300 -2.9705799 -2.9705799 0.33060313 0.23676574 0.85319788 -0.098154225 -2.9705799 0 812400 -2.9705802 -2.9705802 -0.016024043 -0.01644789 -0.021535827 -0.010088413 -2.9705802 0 812500 -2.9705802 -2.9705802 0.022168122 0.025065572 0.01948629 0.021952506 -2.9705802 0 812600 -2.9705802 -2.9705802 0.0015497603 0.00099444378 0.001290646 0.0023641913 -2.9705802 0 812700 -2.9705802 -2.9705802 -0.00035082699 -0.00026558233 -0.00028175579 -0.00050514286 -2.9705802 0 812800 -2.9705802 -2.9705802 6.2907548e-06 5.9292913e-06 4.9813321e-06 7.9616408e-06 -2.9705802 0 812900 -2.9705802 -2.9705802 -6.1674687e-08 -1.6330557e-07 -1.5845753e-07 1.3673903e-07 -2.9705802 0 Loop time of 4.76093 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97054063878 -2.9705801793 -2.9705801793 Force two-norm initial, final = 0.0133594 5.14637e-10 Force max component initial, final = 0.0129413 2.24933e-10 Final line search alpha, max atom move = 0.5 1.12467e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6197 | 4.6197 | 4.6197 | 0.0 | 97.03 Neigh | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.04 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812900 -2.9714981 -2.9714981 -3.6330957 0.92527452 0.0059954104 -11.830557 -2.9714981 0 813000 -2.9715626 -2.9715626 0.13442332 -0.036483749 0.011613492 0.42814023 -2.9715626 0 813100 -2.9715627 -2.9715627 -0.0074353218 -0.0033500626 -0.00084705886 -0.018108844 -2.9715627 0 813200 -2.9715627 -2.9715627 0.0093326132 0.0030334344 0.0048223654 0.02014204 -2.9715627 0 813300 -2.9715627 -2.9715627 -2.112046e-05 0.00010892898 7.4672259e-05 -0.00024696262 -2.9715627 0 813400 -2.9715627 -2.9715627 2.9411947e-06 2.3549379e-05 1.5179467e-05 -2.9905262e-05 -2.9715627 0 813500 -2.9715627 -2.9715627 8.2148089e-06 3.4891173e-05 1.7042192e-05 -2.7288938e-05 -2.9715627 0 813600 -2.9715627 -2.9715627 4.0289202e-06 1.6381016e-05 4.3582638e-06 -8.6525192e-06 -2.9715627 0 813606 -2.9715627 -2.9715627 -4.1074992e-10 -7.0678828e-10 -4.3129223e-09 3.7874608e-09 -2.9715627 0 Loop time of 4.73644 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97149813114 -2.97156266452 -2.97156266452 Force two-norm initial, final = 0.0168389 9.46351e-10 Force max component initial, final = 0.0162954 2.35372e-10 Final line search alpha, max atom move = 0.5 1.17686e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5973 | 4.5973 | 4.5973 | 0.0 | 97.06 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.04 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.02 Other | | 0.1007 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813606 -2.9726912 -2.9726912 -4.4829896 0.91247593 -0.021224341 -14.340221 -2.9726912 0 813700 -2.9727846 -2.9727846 -0.18658764 0.28896432 -0.39444089 -0.45428634 -2.9727846 0 813800 -2.9727872 -2.9727872 -0.13235626 -0.29311059 -0.036015747 -0.06794245 -2.9727872 0 813900 -2.9727877 -2.9727877 -0.053652068 -0.10770612 -0.10557057 0.052320484 -2.9727877 0 814000 -2.9727878 -2.9727878 -0.061091957 -0.052868742 -0.096154094 -0.034253035 -2.9727878 0 814100 -2.9727878 -2.9727878 -0.00063585912 0.00058011436 0.00089613411 -0.0033838258 -2.9727878 0 814200 -2.9727878 -2.9727878 -0.00083169058 -0.00076628806 -0.00084706264 -0.00088172103 -2.9727878 0 814300 -2.9727878 -2.9727878 7.2393365e-07 -1.0666288e-05 -9.2618831e-06 2.2099972e-05 -2.9727878 0 814312 -2.9727878 -2.9727878 -9.5241869e-09 1.1644545e-06 -1.0765732e-06 -1.1645384e-07 -2.9727878 0 Loop time of 4.58511 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97269119323 -2.97278783791 -2.97278783791 Force two-norm initial, final = 0.0203917 9.36543e-09 Force max component initial, final = 0.0197459 2.01702e-09 Final line search alpha, max atom move = 0.5 1.00851e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4468 | 4.4468 | 4.4468 | 0.0 | 96.98 Neigh | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.04 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814312 -2.9741331 -2.9741331 -5.3372147 0.80883742 -0.027096817 -16.793385 -2.9741331 0 814400 -2.9742682 -2.9742682 -0.025229553 -0.031446344 -0.12653708 0.082294763 -2.9742682 0 814500 -2.9742685 -2.9742685 -0.040751345 -0.012320807 -0.039792607 -0.07014062 -2.9742685 0 814600 -2.9742685 -2.9742685 0.00052286277 0.0014611123 0.00055200057 -0.0004445246 -2.9742685 0 814700 -2.9742685 -2.9742685 -4.1329536e-05 -5.4382708e-06 -8.8636156e-05 -2.9914181e-05 -2.9742685 0 814800 -2.9742685 -2.9742685 1.0450595e-05 -4.453368e-05 5.4263957e-05 2.1621507e-05 -2.9742685 0 814900 -2.9742685 -2.9742685 -6.5930657e-08 1.344762e-06 -1.3937303e-06 -1.4882372e-07 -2.9742685 0 815000 -2.9742685 -2.9742685 -4.5297636e-10 -3.221122e-09 2.1978595e-09 -3.3566657e-10 -2.9742685 0 815022 -2.9742685 -2.9742685 3.9742101e-11 -2.3368135e-10 5.2300883e-10 -1.7010118e-10 -2.9742685 0 Loop time of 4.76956 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97413312448 -2.97426854221 -2.97426854221 Force two-norm initial, final = 0.0238632 1.52777e-12 Force max component initial, final = 0.0231147 7.19583e-13 Final line search alpha, max atom move = 0.5 3.59792e-13 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6251 | 4.6251 | 4.6251 | 0.0 | 96.97 Neigh | 0.0046711 | 0.0046711 | 0.0046711 | 0.0 | 0.10 Comm | 0.035744 | 0.035744 | 0.035744 | 0.0 | 0.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.01 Other | | 0.1032 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815022 -2.975836 -2.975836 -6.1498938 0.63782853 0.030415387 -19.117925 -2.975836 0 815100 -2.9760127 -2.9760127 -0.53441168 -0.80354518 -0.41549255 -0.3841973 -2.9760127 0 815200 -2.9760156 -2.9760156 0.048637833 -0.070892625 0.2581079 -0.041301779 -2.9760156 0 815300 -2.9760157 -2.9760157 0.0022241001 -0.047166586 0.038373122 0.015465764 -2.9760157 0 815400 -2.9760158 -2.9760158 0.022039717 0.025133789 0.03112117 0.0098641907 -2.9760158 0 815500 -2.9760158 -2.9760158 0.026845601 0.027389746 0.034094959 0.019052096 -2.9760158 0 815600 -2.9760158 -2.9760158 0.0095745023 0.012954092 0.0073482511 0.0084211638 -2.9760158 0 815700 -2.9760158 -2.9760158 0.0015763722 0.00097418728 0.0023004509 0.0014544784 -2.9760158 0 815731 -2.9760158 -2.9760158 9.8337234e-09 -1.0328146e-06 3.7390208e-06 -2.676705e-06 -2.9760158 0 Loop time of 4.60658 on 1 procs for 709 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97583601645 -2.97601577297 -2.97601577297 Force two-norm initial, final = 0.0271573 2.79289e-07 Force max component initial, final = 0.0263021 7.2817e-08 Final line search alpha, max atom move = 0.5 3.64085e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4667 | 4.4667 | 4.4667 | 0.0 | 96.96 Neigh | 0.0035281 | 0.0035281 | 0.0035281 | 0.0 | 0.08 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 0.78 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.09956 | | | 2.16 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: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815731 -2.977804 -2.977804 -6.9287838 0.31452858 0.13844901 -21.239329 -2.977804 0 815800 -2.9780259 -2.9780259 0.28816708 -0.41843702 0.94222466 0.34071358 -2.9780259 0 815900 -2.9780317 -2.9780317 0.014086859 -0.14240735 0.23459173 -0.049923802 -2.9780317 0 816000 -2.9780318 -2.9780318 -0.10615196 -0.060654762 -0.12110554 -0.13669557 -2.9780318 0 816100 -2.9780319 -2.9780319 0.032064681 0.04844238 0.046733426 0.0010182367 -2.9780319 0 816200 -2.9780319 -2.9780319 0.0031478812 0.0004466447 0.0059660198 0.003030979 -2.9780319 0 816300 -2.9780319 -2.9780319 7.4258486e-05 0.00037970738 -0.00028014946 0.00012321753 -2.9780319 0 816385 -2.9780319 -2.9780319 -4.0721716e-06 -2.070483e-05 -1.2293347e-05 2.0781661e-05 -2.9780319 0 Loop time of 4.3536 on 1 procs for 654 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 = -2.97780402576 -2.97803190249 -2.97803190249 Force two-norm initial, final = 0.0301677 4.41952e-08 Force max component initial, final = 0.0292054 2.85767e-08 Final line search alpha, max atom move = 1 2.85767e-08 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2139 | 4.2139 | 4.2139 | 0.0 | 96.79 Neigh | 0.010023 | 0.010023 | 0.010023 | 0.0 | 0.23 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 0.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.02 Other | | 0.09485 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 816385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816385 -2.9800274 -2.9800274 -7.6248738 -0.19916403 0.32744095 -23.002898 -2.9800274 0 816400 -2.9802299 -2.9802299 -0.96848656 -1.0880976 -3.6300234 1.8126614 -2.9802299 0 816500 -2.9802945 -2.9802945 -0.1846682 -0.12665419 -0.3868291 -0.040521319 -2.9802945 0 816600 -2.9802972 -2.9802972 -0.1800517 -0.092034917 -0.26639094 -0.18172924 -2.9802972 0 816700 -2.9802992 -2.9802992 -0.16056891 -0.13915715 -0.26729045 -0.075259133 -2.9802992 0 816800 -2.9803009 -2.9803009 -0.019313312 -0.029953905 -0.025732228 -0.0022538027 -2.9803009 0 816900 -2.9803009 -2.9803009 0.0035409324 -0.0014441638 0.015505756 -0.0034387946 -2.9803009 0 817000 -2.9803009 -2.9803009 8.0736426e-05 7.7948943e-05 -2.3113906e-05 0.00018737424 -2.9803009 0 817092 -2.9803009 -2.9803009 2.1380882e-08 1.1205268e-07 -2.5446884e-07 2.065588e-07 -2.9803009 0 Loop time of 4.79903 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98002738353 -2.98030085662 -2.98030085662 Force two-norm initial, final = 0.0326848 7.7677e-09 Force max component initial, final = 0.0316119 2.18271e-09 Final line search alpha, max atom move = 0.5 1.09135e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6513 | 4.6513 | 4.6513 | 0.0 | 96.92 Neigh | 0.0082881 | 0.0082881 | 0.0082881 | 0.0 | 0.17 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.75 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1026 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817092 -2.9824603 -2.9824603 -8.1701825 -0.99677649 0.6081739 -24.121945 -2.9824603 0 817100 -2.9826749 -2.9826749 -1.2955172 -0.84133642 0.47588633 -3.5211015 -2.9826749 0 817200 -2.9827596 -2.9827596 0.66050449 0.1933353 1.9500491 -0.16187097 -2.9827596 0 817300 -2.9827656 -2.9827656 0.14351856 0.47433625 -0.41612496 0.37234438 -2.9827656 0 817400 -2.9827674 -2.9827674 0.077323549 -0.15991641 0.32419393 0.067693119 -2.9827674 0 817500 -2.982768 -2.982768 0.057918897 0.10467046 0.13271832 -0.063632091 -2.982768 0 817600 -2.982768 -2.982768 0.0017515258 0.00036759241 0.0025039086 0.0023830763 -2.982768 0 817700 -2.982768 -2.982768 -2.2336523e-05 0.0001169672 -0.0014830106 0.0012990338 -2.982768 0 817796 -2.982768 -2.982768 -4.7690054e-06 9.1827514e-06 -1.4640935e-05 -8.8488324e-06 -2.982768 0 Loop time of 4.67255 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98246028672 -2.98276801866 -2.98276801866 Force two-norm initial, final = 0.0343224 3.22402e-08 Force max component initial, final = 0.0331291 2.0096e-08 Final line search alpha, max atom move = 0.5 1.0048e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5289 | 4.5289 | 4.5289 | 0.0 | 96.93 Neigh | 0.0062048 | 0.0062048 | 0.0062048 | 0.0 | 0.13 Comm | 0.035367 | 0.035367 | 0.035367 | 0.0 | 0.76 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.02 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817796 -2.9850019 -2.9850019 -8.3178131 -1.9359876 1.0966647 -24.114116 -2.9850019 0 817800 -2.9851999 -2.9851999 -7.5212758 2.662227 -6.3896374 -18.836417 -2.9851999 0 817900 -2.9853147 -2.9853147 0.73396314 1.3243032 0.15992284 0.71766334 -2.9853147 0 818000 -2.9853164 -2.9853164 -0.019752503 -0.056657301 0.13616672 -0.13876693 -2.9853164 0 818100 -2.9853165 -2.9853165 -0.038837294 -0.050111835 -0.021947517 -0.044452531 -2.9853165 0 818200 -2.9853165 -2.9853165 -0.00020615103 -0.0040991633 -0.0055165422 0.0089972524 -2.9853165 0 818300 -2.9853165 -2.9853165 0.00027021845 0.00042966154 0.00028645312 9.4540705e-05 -2.9853165 0 818400 -2.9853165 -2.9853165 -2.6908227e-05 2.6630516e-05 2.0468451e-05 -0.00012782365 -2.9853165 0 818453 -2.9853165 -2.9853165 6.1949136e-06 1.3850646e-05 2.8352866e-05 -2.3618771e-05 -2.9853165 0 Loop time of 4.5072 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 = -2.98500191544 -2.98531651065 -2.98531651065 Force two-norm initial, final = 0.0344311 5.46997e-08 Force max component initial, final = 0.0330972 3.88915e-08 Final line search alpha, max atom move = 1 3.88915e-08 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3623 | 4.3623 | 4.3623 | 0.0 | 96.78 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 0.24 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.0991 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818453 -2.9874705 -2.9874705 -7.9036806 -3.1357093 1.9140431 -22.489376 -2.9874705 0 818500 -2.9877205 -2.9877205 0.58062372 1.5674716 0.70431953 -0.52991993 -2.9877205 0 818600 -2.9877439 -2.9877439 -0.28868412 -1.2765501 -0.0736063 0.48410408 -2.9877439 0 818700 -2.9877484 -2.9877484 0.29022373 0.2791422 0.16682836 0.42470062 -2.9877484 0 818800 -2.9877491 -2.9877491 -0.076056 0.0092816049 -0.089696993 -0.14775261 -2.9877491 0 818900 -2.9877493 -2.9877493 -0.0085364009 -0.007107941 0.003432635 -0.021933897 -2.9877493 0 819000 -2.9877493 -2.9877493 0.0054961657 0.0046368547 0.0054697706 0.0063818718 -2.9877493 0 819100 -2.9877493 -2.9877493 -9.6879273e-05 -0.00010083018 -0.00020811763 1.8309992e-05 -2.9877493 0 819160 -2.9877493 -2.9877493 2.307692e-06 -7.0230436e-07 2.788091e-07 7.3465713e-06 -2.9877493 0 Loop time of 4.72592 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98747047951 -2.98774930112 -2.98774930112 Force two-norm initial, final = 0.0324005 1.11065e-08 Force max component initial, final = 0.030848 1.00783e-08 Final line search alpha, max atom move = 0.5 5.03915e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5793 | 4.5793 | 4.5793 | 0.0 | 96.90 Neigh | 0.0075414 | 0.0075414 | 0.0075414 | 0.0 | 0.16 Comm | 0.036758 | 0.036758 | 0.036758 | 0.0 | 0.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1014 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 819160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819160 -2.9896012 -2.9896012 -6.7240598 -4.4127182 2.9786314 -18.738093 -2.9896012 0 819200 -2.9897712 -2.9897712 -1.7586077 -0.86331771 -0.74743537 -3.66507 -2.9897712 0 819300 -2.9897913 -2.9897913 0.27465436 0.77977754 -0.32650631 0.37069184 -2.9897913 0 819400 -2.9897951 -2.9897951 -0.000415143 -0.094505341 0.21757869 -0.12431878 -2.9897951 0 819500 -2.9897954 -2.9897954 0.059210767 0.098352545 -0.020298796 0.09957855 -2.9897954 0 819600 -2.9897954 -2.9897954 0.010581172 0.017836749 0.033696494 -0.019789727 -2.9897954 0 819700 -2.9897955 -2.9897955 -0.0054760555 0.0028256925 -0.0067519845 -0.012501875 -2.9897955 0 819800 -2.9897955 -2.9897955 -0.00082848086 -0.00060571865 -0.0014374396 -0.00044228437 -2.9897955 0 819836 -2.9897955 -2.9897955 0.00049320881 0.0002048908 3.038534e-05 0.0012443503 -2.9897955 0 Loop time of 4.76761 on 1 procs for 676 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 = -2.98960117799 -2.98979545552 -2.98979545552 Force two-norm initial, final = 0.0276664 1.80705e-06 Force max component initial, final = 0.0256878 1.70608e-06 Final line search alpha, max atom move = 1 1.70608e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6202 | 4.6202 | 4.6202 | 0.0 | 96.91 Neigh | 0.0061212 | 0.0061212 | 0.0061212 | 0.0 | 0.13 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 0.76 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.1043 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819836 -2.9910884 -2.9910884 -4.8586953 -5.6404058 4.1285975 -13.064277 -2.9910884 0 819900 -2.991174 -2.991174 -0.79792647 -0.42356444 -1.9182131 -0.052001892 -2.991174 0 820000 -2.9911789 -2.9911789 0.35948204 0.62454662 0.28813975 0.16575976 -2.9911789 0 820100 -2.9911794 -2.9911794 -0.051121984 -0.058519033 0.021509461 -0.11635638 -2.9911794 0 820200 -2.9911794 -2.9911794 0.0012973972 0.021443611 0.0061359311 -0.02368735 -2.9911794 0 820300 -2.9911794 -2.9911794 -0.005629439 0.0027376727 -0.011732416 -0.007893574 -2.9911794 0 820400 -2.9911794 -2.9911794 -0.00027941914 -0.00033312719 0.00033841801 -0.00084354822 -2.9911794 0 820500 -2.9911794 -2.9911794 -0.00019218386 -0.00051723225 0.00058499535 -0.0006443147 -2.9911794 0 820600 -2.9911794 -2.9911794 5.0357921e-05 -2.5014293e-05 6.0807724e-05 0.00011528033 -2.9911794 0 820700 -2.9911794 -2.9911794 5.5902007e-07 1.0162961e-06 2.0747927e-07 4.5328488e-07 -2.9911794 0 820797 -2.9911794 -2.9911794 -1.4380593e-09 -1.4075769e-09 -2.9154362e-09 8.8351788e-12 -2.9911794 0 Loop time of 6.54839 on 1 procs for 961 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 = -2.99108838246 -2.99117939675 -2.99117939675 Force two-norm initial, final = 0.0209087 6.04664e-12 Force max component initial, final = 0.0179016 3.99282e-12 Final line search alpha, max atom move = 1 3.99282e-12 Iterations, force evaluations = 961 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3532 | 6.3532 | 6.3532 | 0.0 | 97.02 Neigh | 0.00648 | 0.00648 | 0.00648 | 0.0 | 0.10 Comm | 0.048899 | 0.048899 | 0.048899 | 0.0 | 0.75 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.02 Other | | 0.1386 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820797 -2.9917335 -2.9917335 -2.0734414 -6.3307894 5.4847173 -5.374252 -2.9917335 0 820800 -2.991737 -2.991737 0.44534468 3.9989586 -0.74642099 -1.9165036 -2.991737 0 820900 -2.9917505 -2.9917505 0.087374129 -0.24068013 0.10500577 0.39779674 -2.9917505 0 821000 -2.9917507 -2.9917507 0.0062878832 0.0038107013 -0.014482748 0.029535696 -2.9917507 0 821100 -2.9917507 -2.9917507 -0.0030012894 -0.00065287362 -0.011349559 0.0029985645 -2.9917507 0 821200 -2.9917507 -2.9917507 0.0038626129 0.0019870539 0.0024310016 0.0071697831 -2.9917507 0 821300 -2.9917507 -2.9917507 3.2541266e-05 -0.0010558905 -0.0012871002 0.0024406145 -2.9917507 0 821310 -2.9917507 -2.9917507 0.00059852663 0.0011156512 0.0011829137 -0.00050298506 -2.9917507 0 Loop time of 3.34376 on 1 procs for 513 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 = -2.99173352297 -2.99175066306 -2.99175066306 Force two-norm initial, final = 0.013795 2.36134e-06 Force max component initial, final = 0.00867225 1.61977e-06 Final line search alpha, max atom move = 1 1.61977e-06 Iterations, force evaluations = 513 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2452 | 3.2452 | 3.2452 | 0.0 | 97.05 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.05 Comm | 0.024738 | 0.024738 | 0.024738 | 0.0 | 0.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.02 Other | | 0.07141 | | | 2.14 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 821310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821310 -2.9915604 -2.9915604 0.6824292 -6.1008837 6.3391222 1.8090491 -2.9915604 0 821400 -2.9915644 -2.9915644 -0.013924194 0.082354281 -0.066660169 -0.057466693 -2.9915644 0 821500 -2.9915644 -2.9915644 -0.0016922494 0.0014579901 -0.0052905603 -0.0012441781 -2.9915644 0 821600 -2.9915644 -2.9915644 -0.0011234379 0.00088930647 5.3382325e-05 -0.0043130026 -2.9915644 0 821700 -2.9915644 -2.9915644 0.00021690435 0.00013649712 0.00065930695 -0.00014509101 -2.9915644 0 821800 -2.9915644 -2.9915644 -4.051622e-05 -6.9014744e-05 -9.0194018e-05 3.7660101e-05 -2.9915644 0 821900 -2.9915644 -2.9915644 7.4237909e-08 1.4171087e-07 1.0932957e-07 -2.8326708e-08 -2.9915644 0 821906 -2.9915644 -2.9915644 -6.7642646e-08 -1.0692254e-07 -1.5292371e-07 5.6918305e-08 -2.9915644 0 Loop time of 3.97088 on 1 procs for 596 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99156041597 -2.99156436417 -2.99156436417 Force two-norm initial, final = 0.0123235 3.11547e-10 Force max component initial, final = 0.00868261 2.0941e-10 Final line search alpha, max atom move = 0.5 1.04705e-10 Iterations, force evaluations = 596 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8524 | 3.8524 | 3.8524 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 0.74 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.02 Other | | 0.08814 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821906 -2.9908236 -2.9908236 2.8503764 -5.2699757 6.6012975 7.2198075 -2.9908236 0 822000 -2.9908494 -2.9908494 0.15112308 0.19590974 -0.14203469 0.39949418 -2.9908494 0 822100 -2.9908501 -2.9908501 0.01753662 -0.055171866 0.079025122 0.028756606 -2.9908501 0 822200 -2.9908501 -2.9908501 0.0062738372 0.0062985437 0.026047521 -0.013524553 -2.9908501 0 822300 -2.9908501 -2.9908501 0.0050904709 0.0021780016 0.0045296571 0.0085637541 -2.9908501 0 822400 -2.9908501 -2.9908501 -0.0014361692 -0.0002010979 -0.0010093049 -0.0030981048 -2.9908501 0 822500 -2.9908501 -2.9908501 5.3506011e-05 -4.3775824e-06 5.2958569e-06 0.00015959976 -2.9908501 0 822600 -2.9908501 -2.9908501 -2.6352518e-06 3.1849401e-07 2.7994891e-06 -1.1023738e-05 -2.9908501 0 822610 -2.9908501 -2.9908501 4.1738018e-06 -4.9260449e-07 1.4349446e-06 1.1579065e-05 -2.9908501 0 Loop time of 4.79465 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99082358505 -2.99085009535 -2.99085009535 Force two-norm initial, final = 0.015476 2.01305e-08 Force max component initial, final = 0.00988925 1.58597e-08 Final line search alpha, max atom move = 0.5 7.92984e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6517 | 4.6517 | 4.6517 | 0.0 | 97.02 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.04 Comm | 0.036061 | 0.036061 | 0.036061 | 0.0 | 0.75 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.1042 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822610 -2.9898329 -2.9898329 3.9749355 -4.577989 6.2759437 10.226852 -2.9898329 0 822700 -2.9898797 -2.9898797 -0.067451149 -0.18680629 0.60771939 -0.62326655 -2.9898797 0 822800 -2.9898809 -2.9898809 0.030694177 0.069241435 -0.0095867621 0.032427859 -2.9898809 0 822900 -2.9898809 -2.9898809 -0.015374866 -0.029548272 -0.025979778 0.009403452 -2.9898809 0 823000 -2.9898809 -2.9898809 0.00016002 -0.002074549 -0.0013757856 0.0039303946 -2.9898809 0 823100 -2.9898809 -2.9898809 0.0064026258 0.0067101178 0.0071603491 0.0053374104 -2.9898809 0 823200 -2.9898809 -2.9898809 -3.2300519e-05 4.041053e-05 3.7949855e-05 -0.00017526194 -2.9898809 0 823300 -2.9898809 -2.9898809 -8.5787087e-05 -0.00010161782 -9.8231368e-05 -5.7512075e-05 -2.9898809 0 823317 -2.9898809 -2.9898809 -7.5065997e-06 -1.2612904e-05 -1.3098977e-05 3.1920819e-06 -2.9898809 0 Loop time of 4.64229 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98983293672 -2.98988091406 -2.98988091406 Force two-norm initial, final = 0.0180136 2.70299e-08 Force max component initial, final = 0.0140104 1.79463e-08 Final line search alpha, max atom move = 0.5 8.97313e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4989 | 4.4989 | 4.4989 | 0.0 | 96.91 Neigh | 0.0053113 | 0.0053113 | 0.0053113 | 0.0 | 0.11 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1016 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823317 -2.9888187 -2.9888187 3.9377412 -3.8163333 5.3267353 10.302822 -2.9888187 0 823400 -2.9888679 -2.9888679 -0.044394869 -0.4773729 0.091956199 0.2522321 -2.9888679 0 823500 -2.9888693 -2.9888693 -0.15296376 -0.15011711 -0.023974579 -0.2847996 -2.9888693 0 823600 -2.9888693 -2.9888693 -0.014379863 -0.049145028 -0.014970344 0.020975783 -2.9888693 0 823700 -2.9888693 -2.9888693 -0.0015322748 0.010283781 0.010348122 -0.025228727 -2.9888693 0 823800 -2.9888693 -2.9888693 -0.0022912147 -0.0058787031 -0.0044938596 0.0034989187 -2.9888693 0 823900 -2.9888693 -2.9888693 0.0023094672 0.0030384329 0.0029621157 0.00092785297 -2.9888693 0 823957 -2.9888693 -2.9888693 0.00010562086 6.4712764e-05 7.4653634e-05 0.00017749618 -2.9888693 0 Loop time of 4.33859 on 1 procs for 640 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 = -2.98881873417 -2.98886931898 -2.98886931898 Force two-norm initial, final = 0.0172107 3.10945e-07 Force max component initial, final = 0.0141176 2.43205e-07 Final line search alpha, max atom move = 1 2.43205e-07 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2092 | 4.2092 | 4.2092 | 0.0 | 97.02 Neigh | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 0.08 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.02 Other | | 0.09281 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823957 -2.9879174 -2.9879174 3.5267562 -2.939239 4.2175536 9.3019539 -2.9879174 0 824000 -2.9879548 -2.9879548 0.13948961 1.0682781 -0.12926111 -0.52054815 -2.9879548 0 824100 -2.9879579 -2.9879579 -0.23905465 -0.45573565 -0.32626225 0.064833947 -2.9879579 0 824200 -2.9879582 -2.9879582 0.0062212368 -0.037430955 0.050294387 0.0058002791 -2.9879582 0 824300 -2.9879582 -2.9879582 0.0093220705 0.021849357 0.02050081 -0.014383956 -2.9879582 0 824400 -2.9879582 -2.9879582 -0.0047041012 0.0022090024 -0.0014026312 -0.014918675 -2.9879582 0 824500 -2.9879582 -2.9879582 -0.00010066127 -0.00015409009 -0.00030750318 0.00015960945 -2.9879582 0 824600 -2.9879582 -2.9879582 4.7016298e-06 4.9278777e-06 4.0332114e-06 5.1438001e-06 -2.9879582 0 824668 -2.9879582 -2.9879582 1.0698775e-09 -2.9536991e-07 2.0556591e-07 9.3013633e-08 -2.9879582 0 Loop time of 4.6535 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98791738619 -2.98795820832 -2.98795820832 Force two-norm initial, final = 0.0150105 5.49404e-10 Force max component initial, final = 0.012749 4.04951e-10 Final line search alpha, max atom move = 0.5 2.02475e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5126 | 4.5126 | 4.5126 | 0.0 | 96.97 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.08 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.76 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824668 -2.9872072 -2.9872072 2.8403936 -2.027019 3.1232492 7.4249507 -2.9872072 0 824700 -2.9872309 -2.9872309 -0.20231137 -0.4905335 0.31069701 -0.42709762 -2.9872309 0 824800 -2.9872327 -2.9872327 -0.060928752 0.17060653 -0.38658398 0.033191193 -2.9872327 0 824900 -2.9872331 -2.9872331 0.03425929 0.03050972 0.070434361 0.0018337875 -2.9872331 0 825000 -2.9872331 -2.9872331 -0.016335452 -0.032136961 -0.0062618216 -0.010607574 -2.9872331 0 825100 -2.9872331 -2.9872331 0.0035014865 0.0024048416 0.0021710191 0.0059285987 -2.9872331 0 825200 -2.9872331 -2.9872331 -0.0064484969 -0.0044345442 -0.0051018272 -0.0098091194 -2.9872331 0 825261 -2.9872331 -2.9872331 -0.00029741569 -0.00044540937 -0.00046891495 2.2077246e-05 -2.9872331 0 Loop time of 3.9432 on 1 procs for 593 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 = -2.98720716549 -2.98723307997 -2.98723307997 Force two-norm initial, final = 0.0117427 9.97408e-07 Force max component initial, final = 0.0101785 6.42899e-07 Final line search alpha, max atom move = 1 6.42899e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.823 | 3.823 | 3.823 | 0.0 | 96.95 Neigh | 0.0035608 | 0.0035608 | 0.0035608 | 0.0 | 0.09 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 0.76 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.02 Other | | 0.08605 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825261 -2.9867312 -2.9867312 1.9089467 -1.3080423 2.0160106 5.0188718 -2.9867312 0 825300 -2.9867426 -2.9867426 0.097436623 -0.14781108 0.19829787 0.24182307 -2.9867426 0 825400 -2.9867431 -2.9867431 -0.00064997275 -0.064316567 0.023605265 0.038761383 -2.9867431 0 825500 -2.9867431 -2.9867431 -0.0001684525 -0.012664641 -0.007843778 0.020003062 -2.9867431 0 825600 -2.9867431 -2.9867431 3.8604263e-05 0.00022521303 -0.0011902349 0.0010808347 -2.9867431 0 825700 -2.9867431 -2.9867431 0.00056991652 0.0012091979 -0.00011153605 0.0006120877 -2.9867431 0 825800 -2.9867431 -2.9867431 -7.4465247e-05 -5.2438042e-05 -0.00014211859 -2.8839111e-05 -2.9867431 0 825837 -2.9867431 -2.9867431 -0.00012016733 -9.2051727e-05 -0.00012274186 -0.00014570839 -2.9867431 0 Loop time of 3.83294 on 1 procs for 576 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 = -2.98673123521 -2.98674314704 -2.98674314704 Force two-norm initial, final = 0.00787002 2.96634e-07 Force max component initial, final = 0.00688129 1.99775e-07 Final line search alpha, max atom move = 1 1.99775e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.719 | 3.719 | 3.719 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030201 | 0.030201 | 0.030201 | 0.0 | 0.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.02 Other | | 0.08297 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52212 ave 52212 max 52212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52212 Ave neighs/atom = 450.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825837 -2.986508 -2.986508 0.87838375 -0.66365216 0.93060989 2.3681935 -2.986508 0 825900 -2.9865106 -2.9865106 0.013315273 -0.065721594 0.039275073 0.066392339 -2.9865106 0 826000 -2.9865107 -2.9865107 -0.0013185497 0.0035204038 0.017897637 -0.02537369 -2.9865107 0 826100 -2.9865107 -2.9865107 -1.2483342e-05 0.0033674104 -0.0042320503 0.00082718989 -2.9865107 0 826200 -2.9865107 -2.9865107 -0.00364559 -0.0015939764 -0.0081721003 -0.0011706934 -2.9865107 0 826300 -2.9865107 -2.9865107 -3.6914503e-05 1.8215789e-05 -7.332451e-05 -5.5634787e-05 -2.9865107 0 826400 -2.9865107 -2.9865107 1.3731975e-06 1.5273657e-06 7.7925115e-07 1.8129757e-06 -2.9865107 0 Loop time of 3.69258 on 1 procs for 563 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 = -2.98650801801 -2.98651072528 -2.98651072528 Force two-norm initial, final = 0.00372001 3.5953e-09 Force max component initial, final = 0.00324737 2.486e-09 Final line search alpha, max atom move = 1 2.486e-09 Iterations, force evaluations = 563 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5839 | 3.5839 | 3.5839 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 0.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.02 Other | | 0.08011 | | | 2.17 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826400 -2.9865443 -2.9865443 -0.18762225 -0.056324778 -0.15142502 -0.35511695 -2.9865443 0 826500 -2.9865444 -2.9865444 0.0068934827 0.02746445 -0.013611622 0.00682762 -2.9865444 0 826600 -2.9865444 -2.9865444 0.00057499941 0.001426401 -0.00014898681 0.00044758403 -2.9865444 0 826700 -2.9865444 -2.9865444 -0.00043140046 -0.0012143592 -0.00099403053 0.00091418831 -2.9865444 0 826755 -2.9865444 -2.9865444 -2.0678734e-09 7.0597622e-07 -4.0979175e-07 -3.023881e-07 -2.9865444 0 Loop time of 2.36118 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654431197 -2.98654436238 -2.98654436238 Force two-norm initial, final = 0.000547533 1.12666e-08 Force max component initial, final = 0.000486978 2.62281e-09 Final line search alpha, max atom move = 0.5 1.31141e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2926 | 2.2926 | 2.2926 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.75 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.02 Other | | 0.05042 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826755 -2.9868402 -2.9868402 -1.0637716 0.85433401 -1.1326442 -2.9130045 -2.9868402 0 826800 -2.9868442 -2.9868442 0.042925399 0.084352234 0.016477662 0.0279463 -2.9868442 0 826900 -2.9868443 -2.9868443 0.00013904024 -0.0011574694 -0.0008665219 0.002441112 -2.9868443 0 827000 -2.9868443 -2.9868443 -0.00048995677 -0.00059258842 -9.1585334e-05 -0.00078569657 -2.9868443 0 827100 -2.9868443 -2.9868443 -2.309492e-05 -7.9467855e-06 -5.0308791e-05 -1.1029184e-05 -2.9868443 0 827110 -2.9868443 -2.9868443 1.0354386e-08 3.4244925e-07 -3.161646e-07 4.778513e-09 -2.9868443 0 Loop time of 2.38443 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98684016346 -2.98684431064 -2.98684431064 Force two-norm initial, final = 0.00457936 6.8625e-09 Force max component initial, final = 0.00399461 1.57096e-09 Final line search alpha, max atom move = 0.5 7.8548e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3136 | 2.3136 | 2.3136 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.02 Other | | 0.05203 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827110 -2.9873847 -2.9873847 -2.0326181 1.4514094 -2.1607852 -5.3884786 -2.9873847 0 827200 -2.987399 -2.987399 -0.048914924 0.012306003 -0.1124224 -0.04662837 -2.987399 0 827300 -2.987399 -2.987399 0.010498253 0.010931555 0.013992353 0.0065708528 -2.987399 0 827400 -2.987399 -2.987399 -0.00015765007 -0.00030284399 -0.00032021389 0.00015010767 -2.987399 0 827500 -2.987399 -2.987399 6.2083642e-06 4.9143919e-05 -9.0863675e-06 -2.1432458e-05 -2.987399 0 827527 -2.987399 -2.987399 8.5075906e-07 3.1601275e-07 1.3547017e-06 8.8156273e-07 -2.987399 0 Loop time of 2.79227 on 1 procs for 417 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98738469611 -2.98739899206 -2.98739899206 Force two-norm initial, final = 0.00845575 3.32527e-09 Force max component initial, final = 0.00738873 1.85738e-09 Final line search alpha, max atom move = 0.5 9.28692e-10 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7071 | 2.7071 | 2.7071 | 0.0 | 96.95 Neigh | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.09 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.02 Other | | 0.06073 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 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 : 827527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827527 -2.9881538 -2.9881538 -2.857177 2.0629449 -3.1441542 -7.4903216 -2.9881538 0 827600 -2.988181 -2.988181 0.034437403 0.41031414 -0.032229879 -0.27477205 -2.988181 0 827700 -2.9881819 -2.9881819 0.086122193 0.077315742 0.17150853 0.0095423073 -2.9881819 0 827800 -2.988182 -2.988182 0.027557864 0.033137311 0.034708938 0.014827341 -2.988182 0 827900 -2.988182 -2.988182 -0.0059797643 -0.0028374341 -0.0067288727 -0.008372986 -2.988182 0 828000 -2.988182 -2.988182 0.00054440971 -0.0016342011 0.00020721807 0.0030602122 -2.988182 0 828100 -2.988182 -2.988182 5.5562666e-06 -3.0765288e-05 5.6136471e-05 -8.7023834e-06 -2.988182 0 828200 -2.988182 -2.988182 -2.6416725e-07 3.0463141e-07 -1.4337904e-07 -9.5375411e-07 -2.988182 0 828233 -2.988182 -2.988182 -5.8052888e-11 -2.5992779e-11 1.1798534e-10 -2.6615122e-10 -2.988182 0 Loop time of 4.57162 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98815375096 -2.98818195942 -2.98818195942 Force two-norm initial, final = 0.0118393 2.07972e-11 Force max component initial, final = 0.0102695 4.11417e-12 Final line search alpha, max atom move = 0.5 2.05708e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4341 | 4.4341 | 4.4341 | 0.0 | 96.99 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.04 Comm | 0.035048 | 0.035048 | 0.035048 | 0.0 | 0.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.02 Other | | 0.09991 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 828233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828233 -2.9890952 -2.9890952 -3.3738775 2.8652633 -4.0671019 -8.9197938 -2.9890952 0 828300 -2.9891353 -2.9891353 -0.34128879 0.29023718 -0.92473895 -0.38936459 -2.9891353 0 828400 -2.9891366 -2.9891366 -0.030887699 -0.044752353 -0.0043217277 -0.043589016 -2.9891366 0 828500 -2.9891366 -2.9891366 -0.029837391 -0.048940252 -0.025523009 -0.015048913 -2.9891366 0 828600 -2.9891366 -2.9891366 -0.00042858681 -0.00065279715 -0.00074266371 0.00010970043 -2.9891366 0 828697 -2.9891366 -2.9891366 -2.0422617e-05 -2.0627805e-05 -2.6344663e-05 -1.4295382e-05 -2.9891366 0 Loop time of 3.17098 on 1 procs for 464 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 = -2.98909518074 -2.98913660469 -2.98913660469 Force two-norm initial, final = 0.0144181 5.56818e-08 Force max component initial, final = 0.0122271 3.61078e-08 Final line search alpha, max atom move = 1 3.61078e-08 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0768 | 3.0768 | 3.0768 | 0.0 | 97.03 Neigh | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.06 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.75 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Other | | 0.06815 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 828697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828697 -2.9901168 -2.9901168 -3.5963721 3.6644677 -4.9497465 -9.5038377 -2.9901168 0 828700 -2.9901221 -2.9901221 1.8796999 -3.7903942 5.7063783 3.7231157 -2.9901221 0 828800 -2.9901638 -2.9901638 -0.052889326 -0.17103657 0.27305165 -0.26068305 -2.9901638 0 828900 -2.9901649 -2.9901649 -0.051897163 -0.0058291249 -0.1274073 -0.022455063 -2.9901649 0 829000 -2.9901649 -2.9901649 0.044228718 0.05440042 0.026953104 0.05133263 -2.9901649 0 829100 -2.9901649 -2.9901649 0.0071657258 -0.0029873183 0.018534103 0.0059503925 -2.9901649 0 829200 -2.9901649 -2.9901649 0.0027485803 -0.0001648089 0.0071997771 0.0012107726 -2.9901649 0 829300 -2.9901649 -2.9901649 6.9157294e-05 4.4640406e-05 0.00013811741 2.4714065e-05 -2.9901649 0 829400 -2.9901649 -2.9901649 -7.3605267e-07 -1.0456811e-06 1.2545801e-06 -2.417057e-06 -2.9901649 0 829403 -2.9901649 -2.9901649 -2.5184067e-09 2.1700951e-08 -5.2536924e-09 -2.4002478e-08 -2.9901649 0 Loop time of 4.86482 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99011684527 -2.99016491446 -2.99016491446 Force two-norm initial, final = 0.0159548 3.35321e-09 Force max component initial, final = 0.013025 1.1142e-09 Final line search alpha, max atom move = 0.5 5.57099e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7173 | 4.7173 | 4.7173 | 0.0 | 96.97 Neigh | 0.006171 | 0.006171 | 0.006171 | 0.0 | 0.13 Comm | 0.036153 | 0.036153 | 0.036153 | 0.0 | 0.74 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.01 Other | | 0.1043 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829403 -2.9910663 -2.9910663 -3.4239793 4.4459978 -5.6955941 -9.0223417 -2.9910663 0 829500 -2.9911068 -2.9911068 0.30635064 0.5417019 0.40544106 -0.028091043 -2.9911068 0 829600 -2.991108 -2.991108 -0.067343521 -0.0098290383 -0.086865186 -0.10533634 -2.991108 0 829700 -2.9911081 -2.9911081 0.029105725 0.046421077 0.019060151 0.021835946 -2.9911081 0 829800 -2.9911081 -2.9911081 0.014920648 0.015738608 0.019518261 0.0095050749 -2.9911081 0 829900 -2.9911081 -2.9911081 2.1593645e-06 -1.1991808e-05 0.00010716336 -8.8693457e-05 -2.9911081 0 830000 -2.9911081 -2.9911081 -4.2441116e-06 -7.5718986e-06 -2.6825649e-06 -2.4778712e-06 -2.9911081 0 830061 -2.9911081 -2.9911081 -1.3827324e-08 -3.7851144e-09 -1.5605261e-08 -2.2091597e-08 -2.9911081 0 Loop time of 4.41023 on 1 procs for 658 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 = -2.99106626909 -2.99110807514 -2.99110807514 Force two-norm initial, final = 0.0161997 3.87918e-11 Force max component initial, final = 0.0123624 3.02716e-11 Final line search alpha, max atom move = 1 3.02716e-11 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.276 | 4.276 | 4.276 | 0.0 | 96.96 Neigh | 0.003495 | 0.003495 | 0.003495 | 0.0 | 0.08 Comm | 0.033261 | 0.033261 | 0.033261 | 0.0 | 0.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.09666 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830061 -2.9917142 -2.9917142 -2.2193358 5.3079753 -6.1745699 -5.7914128 -2.9917142 0 830100 -2.9917329 -2.9917329 -0.0032944621 -0.11816754 0.1123641 -0.0040799534 -2.9917329 0 830200 -2.9917337 -2.9917337 0.0026894652 -0.025644418 0.025308512 0.0084043013 -2.9917337 0 830300 -2.9917337 -2.9917337 0.0001840437 -0.0056709625 0.0050284431 0.0011946505 -2.9917337 0 830400 -2.9917337 -2.9917337 -4.38476e-05 -0.00015116906 0.00029837568 -0.00027874942 -2.9917337 0 830417 -2.9917337 -2.9917337 5.3748687e-07 -5.841582e-07 2.9444353e-06 -7.4781645e-07 -2.9917337 0 Loop time of 2.38458 on 1 procs for 356 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99171419871 -2.99173372839 -2.99173372839 Force two-norm initial, final = 0.0138772 1.38384e-07 Force max component initial, final = 0.00845862 2.92579e-08 Final line search alpha, max atom move = 0.5 1.4629e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3122 | 2.3122 | 2.3122 | 0.0 | 96.96 Neigh | 0.0038538 | 0.0038538 | 0.0038538 | 0.0 | 0.16 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.74 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.02 Other | | 0.05041 | | | 2.11 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: 52348 ave 52348 max 52348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52348 Ave neighs/atom = 451.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830417 -2.9917693 -2.9917693 -0.12629302 6.1366746 -6.1771109 -0.33844274 -2.9917693 0 830500 -2.9917717 -2.9917717 0.011043377 -0.0078066006 -0.00054192864 0.04147866 -2.9917717 0 830600 -2.9917717 -2.9917717 -2.5478168e-06 0.00048645058 0.00063450258 -0.0011285966 -2.9917717 0 830700 -2.9917717 -2.9917717 -0.00077888058 -0.0011616759 -0.0013496792 0.00017471334 -2.9917717 0 830773 -2.9917717 -2.9917717 -8.0067848e-08 -7.4288355e-07 6.3818896e-07 -1.3550895e-07 -2.9917717 0 Loop time of 2.48286 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99176928687 -2.99177165645 -2.99177165645 Force two-norm initial, final = 0.0119363 1.65158e-08 Force max component initial, final = 0.00846101 3.13004e-09 Final line search alpha, max atom move = 0.5 1.56502e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4103 | 2.4103 | 2.4103 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.02 Other | | 0.05373 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52342 ave 52342 max 52342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52342 Ave neighs/atom = 451.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830773 -2.9909903 -2.9909903 2.8005749 6.536178 -5.6229395 7.4884861 -2.9909903 0 830800 -2.991016 -2.991016 0.17345834 -0.66968526 0.415279 0.77478128 -2.991016 0 830900 -2.9910192 -2.9910192 -0.15206169 -0.19474131 -0.079332496 -0.18211125 -2.9910192 0 831000 -2.9910195 -2.9910195 0.012387536 0.00030725196 0.04638521 -0.0095298544 -2.9910195 0 831100 -2.9910195 -2.9910195 0.018765692 0.0066232955 0.010526593 0.039147189 -2.9910195 0 831200 -2.9910195 -2.9910195 0.0012444799 -0.0024017024 -0.0028147784 0.0089499205 -2.9910195 0 831300 -2.9910195 -2.9910195 1.4130924e-05 0.00069719426 0.00084028428 -0.0014950858 -2.9910195 0 831389 -2.9910195 -2.9910195 -3.3868755e-05 -7.7900473e-05 -8.1344183e-05 5.7638391e-05 -2.9910195 0 Loop time of 4.21556 on 1 procs for 616 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 = -2.99099028762 -2.99101951123 -2.99101951123 Force two-norm initial, final = 0.0159209 1.88856e-07 Force max component initial, final = 0.0102572 1.11466e-07 Final line search alpha, max atom move = 1 1.11466e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0907 | 4.0907 | 4.0907 | 0.0 | 97.04 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.04 Comm | 0.031311 | 0.031311 | 0.031311 | 0.0 | 0.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.09104 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831389 -2.9893399 -2.9893399 5.9953619 6.2482387 -4.5966236 16.334471 -2.9893399 0 831400 -2.9894389 -2.9894389 -1.2772111 -0.48106967 -2.1876748 -1.1628887 -2.9894389 0 831500 -2.9894625 -2.9894625 0.076461153 0.081656745 -0.1360067 0.28373341 -2.9894625 0 831600 -2.989463 -2.989463 -0.0024461482 -0.043754051 0.095017848 -0.058602242 -2.989463 0 831700 -2.9894633 -2.9894633 -0.028021852 -0.027999923 0.0091436366 -0.06520927 -2.9894633 0 831800 -2.9894634 -2.9894634 -0.00090939921 -0.0017954193 -0.0007719227 -0.00016085566 -2.9894634 0 831900 -2.9894634 -2.9894634 0.0039120948 0.0061694032 0.003244071 0.0023228103 -2.9894634 0 832000 -2.9894634 -2.9894634 -1.2429622e-05 -1.0888799e-05 -2.0475938e-05 -5.92413e-06 -2.9894634 0 832047 -2.9894634 -2.9894634 1.3797085e-07 2.4061244e-07 3.1470473e-07 -1.4140461e-07 -2.9894634 0 Loop time of 4.57936 on 1 procs for 658 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 = -2.98933985423 -2.98946336192 -2.98946336192 Force two-norm initial, final = 0.0255944 7.34529e-10 Force max component initial, final = 0.0223772 4.31358e-10 Final line search alpha, max atom move = 1 4.31358e-10 Iterations, force evaluations = 658 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4431 | 4.4431 | 4.4431 | 0.0 | 97.02 Neigh | 0.003876 | 0.003876 | 0.003876 | 0.0 | 0.08 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.02 Other | | 0.09743 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832047 -2.9870478 -2.9870478 8.6296042 5.2180268 -3.3695074 24.040293 -2.9870478 0 832100 -2.9872896 -2.9872896 0.32612565 0.96880334 -0.87707097 0.88664458 -2.9872896 0 832200 -2.9872957 -2.9872957 -0.35796743 -0.34655775 -0.060816089 -0.66652844 -2.9872957 0 832300 -2.987296 -2.987296 0.11814719 0.16672384 0.11036753 0.077350193 -2.987296 0 832400 -2.9872961 -2.9872961 -0.0020185085 0.019422231 0.020244473 -0.045722229 -2.9872961 0 832500 -2.9872961 -2.9872961 -0.0044976159 -0.0061942363 -0.0014948216 -0.0058037898 -2.9872961 0 832600 -2.9872961 -2.9872961 -0.00092589447 -0.0016643105 0.00058452389 -0.0016978968 -2.9872961 0 832700 -2.9872961 -2.9872961 -9.3820374e-06 -4.263671e-05 6.8271976e-05 -5.3781378e-05 -2.9872961 0 832753 -2.9872961 -2.9872961 2.9759312e-09 5.5544225e-08 -1.1046332e-08 -3.5570099e-08 -2.9872961 0 Loop time of 4.71141 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98704775458 -2.98729608867 -2.98729608867 Force two-norm initial, final = 0.0352939 8.68617e-09 Force max component initial, final = 0.0329446 1.83131e-09 Final line search alpha, max atom move = 0.5 9.15653e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.564 | 4.564 | 4.564 | 0.0 | 96.87 Neigh | 0.007735 | 0.007735 | 0.007735 | 0.0 | 0.16 Comm | 0.036906 | 0.036906 | 0.036906 | 0.0 | 0.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1019 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 832753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832753 -2.9844608 -2.9844608 10.20344 3.7854563 -2.2282361 29.053099 -2.9844608 0 832800 -2.9847982 -2.9847982 0.30357328 0.27351868 0.15400447 0.48319669 -2.9847982 0 832900 -2.9848047 -2.9848047 0.037864355 -0.049632507 0.10699019 0.05623538 -2.9848047 0 833000 -2.9848049 -2.9848049 -0.00028193667 -0.0045188531 0.031292742 -0.027619699 -2.9848049 0 833100 -2.9848049 -2.9848049 -0.0059456965 0.012464499 -0.0015269912 -0.028774597 -2.9848049 0 833200 -2.9848049 -2.9848049 -0.0020548791 0.00320539 -0.0064705217 -0.0028995057 -2.9848049 0 833300 -2.9848049 -2.9848049 0.0002141596 -0.00031574546 0.0012627228 -0.00030449856 -2.9848049 0 833400 -2.9848049 -2.9848049 -1.405178e-05 -3.3592026e-05 -1.8774023e-05 1.0210709e-05 -2.9848049 0 833459 -2.9848049 -2.9848049 3.2904878e-09 2.778564e-08 7.491416e-10 -1.8663318e-08 -2.9848049 0 Loop time of 4.62682 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98446080155 -2.98480494062 -2.98480494062 Force two-norm initial, final = 0.0418026 1.72183e-09 Force max component initial, final = 0.0398332 3.21159e-10 Final line search alpha, max atom move = 0.5 1.60579e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4815 | 4.4815 | 4.4815 | 0.0 | 96.86 Neigh | 0.0082173 | 0.0082173 | 0.0082173 | 0.0 | 0.18 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 0.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.01 Other | | 0.1007 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 833459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833459 -2.9818761 -2.9818761 10.656598 2.294146 -1.3546375 31.030287 -2.9818761 0 833500 -2.9822349 -2.9822349 0.84741103 0.52651334 0.61599059 1.3997292 -2.9822349 0 833600 -2.982252 -2.982252 0.014325157 0.29359307 0.32055927 -0.57117687 -2.982252 0 833700 -2.9822524 -2.9822524 0.01920037 0.082576634 0.017635618 -0.042611143 -2.9822524 0 833800 -2.9822525 -2.9822525 0.030782386 0.094338112 0.010033383 -0.012024336 -2.9822525 0 833900 -2.9822525 -2.9822525 -0.0014797709 -0.0090231309 0.0040212171 0.00056260117 -2.9822525 0 834000 -2.9822525 -2.9822525 -0.00027629108 -0.00044811993 0.0002216536 -0.00060240692 -2.9822525 0 834100 -2.9822525 -2.9822525 0.0001387624 0.00011745566 0.00014443412 0.00015439743 -2.9822525 0 834194 -2.9822525 -2.9822525 -3.2773521e-06 -1.4421517e-05 2.2980339e-07 4.3596576e-06 -2.9822525 0 Loop time of 4.8939 on 1 procs for 735 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98187608314 -2.98225251593 -2.98225251593 Force two-norm initial, final = 0.0443027 2.9129e-08 Force max component initial, final = 0.042569 1.9799e-08 Final line search alpha, max atom move = 0.5 9.89951e-09 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7414 | 4.7414 | 4.7414 | 0.0 | 96.88 Neigh | 0.0080731 | 0.0080731 | 0.0080731 | 0.0 | 0.16 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.77 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1057 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 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 : 834194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834194 -2.9794545 -2.9794545 10.305496 1.0297878 -0.76124012 30.64794 -2.9794545 0 834200 -2.979697 -2.979697 -0.89535531 0.45879182 0.29617658 -3.4410343 -2.979697 0 834300 -2.9798087 -2.9798087 0.0021586245 1.3508965 -1.0216664 -0.32275416 -2.9798087 0 834400 -2.9798118 -2.9798118 -0.11849652 -0.48732374 0.38815582 -0.25632163 -2.9798118 0 834500 -2.9798127 -2.9798127 -0.05401353 -0.1775314 -0.0038706426 0.019361457 -2.9798127 0 834600 -2.979813 -2.979813 -0.010272433 -0.0025591315 0.0065825603 -0.034840727 -2.979813 0 834700 -2.979813 -2.979813 -0.0044669512 -0.010167916 -0.0022466725 -0.00098626521 -2.979813 0 834800 -2.979813 -2.979813 -0.0012789952 -0.0024068956 -0.0028238946 0.0013938046 -2.979813 0 834854 -2.979813 -2.979813 -0.00025727895 0.00022788166 -0.00012390827 -0.00087581024 -2.979813 0 Loop time of 4.41274 on 1 procs for 660 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 = -2.97945453039 -2.97981302659 -2.97981302659 Force two-norm initial, final = 0.0436149 1.26423e-06 Force max component initial, final = 0.042071 1.20217e-06 Final line search alpha, max atom move = 1 1.20217e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2731 | 4.2731 | 4.2731 | 0.0 | 96.84 Neigh | 0.0089905 | 0.0089905 | 0.0089905 | 0.0 | 0.20 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 0.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.02 Other | | 0.09606 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834854 -2.977277 -2.977277 9.4498921 0.050337428 -0.35143849 28.650777 -2.977277 0 834900 -2.9775719 -2.9775719 0.29962633 1.0092086 0.45048402 -0.56081362 -2.9775719 0 835000 -2.9775872 -2.9775872 -0.045351427 -0.32493645 -0.033430359 0.22231253 -2.9775872 0 835100 -2.9775879 -2.9775879 -0.015065692 -0.031458819 -0.11237643 0.098638176 -2.9775879 0 835200 -2.9775881 -2.9775881 0.051188672 0.029519843 0.046697707 0.077348466 -2.9775881 0 835300 -2.9775882 -2.9775882 -0.0028182892 -0.0015872486 -0.0014875342 -0.0053800848 -2.9775882 0 835400 -2.9775882 -2.9775882 -0.00042235495 -0.0021042478 -0.0023807258 0.0032179087 -2.9775882 0 835500 -2.9775882 -2.9775882 4.2715783e-05 -0.0011771071 0.0010928818 0.00021237262 -2.9775882 0 835551 -2.9775882 -2.9775882 1.0078497e-05 0.00010915341 -7.1442868e-05 -7.4750478e-06 -2.9775882 0 Loop time of 4.60169 on 1 procs for 697 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97727703447 -2.97758815743 -2.97758815743 Force two-norm initial, final = 0.040725 3.21072e-07 Force max component initial, final = 0.0393545 1.5004e-07 Final line search alpha, max atom move = 0.5 7.50202e-08 Iterations, force evaluations = 697 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4595 | 4.4595 | 4.4595 | 0.0 | 96.91 Neigh | 0.0073245 | 0.0073245 | 0.0073245 | 0.0 | 0.16 Comm | 0.034536 | 0.034536 | 0.034536 | 0.0 | 0.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.02 Other | | 0.09949 | | | 2.16 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: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835551 -2.9753735 -2.9753735 8.3728635 -0.60519235 -0.16781951 25.891602 -2.9753735 0 835600 -2.9756168 -2.9756168 -0.1841454 0.94658326 0.40403598 -1.9030554 -2.9756168 0 835700 -2.9756258 -2.9756258 0.064868389 -0.02102881 0.059179673 0.1564543 -2.9756258 0 835800 -2.975626 -2.975626 -0.053802365 -0.06879945 0.00083292507 -0.09344057 -2.975626 0 835900 -2.975626 -2.975626 0.033869238 0.023613412 0.043247727 0.034746574 -2.975626 0 836000 -2.975626 -2.975626 -0.0052074655 -0.005766673 -0.0056685343 -0.0041871892 -2.975626 0 836100 -2.975626 -2.975626 0.00072279054 0.0007463058 0.00075700441 0.00066506142 -2.975626 0 836200 -2.975626 -2.975626 -6.9281884e-06 -8.9106184e-06 -7.7234175e-06 -4.1505294e-06 -2.975626 0 836262 -2.975626 -2.975626 7.0309124e-09 -2.6293864e-06 3.9563781e-06 -1.305899e-06 -2.975626 0 Loop time of 4.64803 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97537350887 -2.97562601127 -2.97562601127 Force two-norm initial, final = 0.0367895 7.17389e-09 Force max component initial, final = 0.0355865 5.44058e-09 Final line search alpha, max atom move = 0.5 2.72029e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5045 | 4.5045 | 4.5045 | 0.0 | 96.91 Neigh | 0.0053539 | 0.0053539 | 0.0053539 | 0.0 | 0.12 Comm | 0.036161 | 0.036161 | 0.036161 | 0.0 | 0.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836262 -2.9757007 -2.9757007 -0.30504178 -0.069273825 0.056805908 -0.90265742 -2.9757007 0 836300 -2.975701 -2.975701 -0.056878154 -0.10427957 0.021207453 -0.087562342 -2.975701 0 836400 -2.975701 -2.975701 -0.050736284 -0.059991824 -0.04922674 -0.042990287 -2.975701 0 836500 -2.975701 -2.975701 -0.00033480043 -0.0033431171 0.0011405083 0.0011982075 -2.975701 0 836600 -2.975701 -2.975701 0.00056327233 -0.0014723732 0.0022002933 0.00096189691 -2.975701 0 836700 -2.975701 -2.975701 0.00046954039 0.00014643887 -0.00014057868 0.001402761 -2.975701 0 836800 -2.975701 -2.975701 -2.9442801e-05 -2.108992e-05 4.9416729e-06 -7.2180157e-05 -2.975701 0 836900 -2.975701 -2.975701 -4.0431415e-05 -4.8481886e-05 -5.0860006e-05 -2.1952354e-05 -2.975701 0 836968 -2.975701 -2.975701 -1.2904573e-09 -2.6204955e-08 3.960811e-08 -1.7274527e-08 -2.975701 0 Loop time of 4.55667 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97570065872 -2.97570101392 -2.97570101392 Force two-norm initial, final = 0.00128782 1.43566e-09 Force max component initial, final = 0.00124136 2.90488e-10 Final line search alpha, max atom move = 0.5 1.45244e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4209 | 4.4209 | 4.4209 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035176 | 0.035176 | 0.035176 | 0.0 | 0.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.09975 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836968 -2.973816 -2.973816 7.2377829 -0.90265321 -0.021955346 22.637957 -2.973816 0 837000 -2.973998 -2.973998 -0.95447488 -1.2862845 -0.71198128 -0.86515887 -2.973998 0 837100 -2.9740094 -2.9740094 -0.055735956 -0.14563952 0.16437442 -0.18594277 -2.9740094 0 837200 -2.9740098 -2.9740098 0.10117216 0.034514426 0.13130799 0.13769408 -2.9740098 0 837300 -2.9740099 -2.9740099 -0.018669132 -0.056562496 -0.0011356573 0.0016907562 -2.9740099 0 837400 -2.9740099 -2.9740099 0.00085628373 0.0016040744 0.00062928125 0.00033549552 -2.9740099 0 837469 -2.9740099 -2.9740099 -4.6646922e-06 -2.4735759e-05 4.2722722e-05 -3.1981039e-05 -2.9740099 0 Loop time of 3.26096 on 1 procs for 501 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97381599284 -2.97400986902 -2.97400986902 Force two-norm initial, final = 0.0321715 3.28317e-07 Force max component initial, final = 0.0311316 7.22284e-08 Final line search alpha, max atom move = 0.5 3.61142e-08 Iterations, force evaluations = 501 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1583 | 3.1583 | 3.1583 | 0.0 | 96.85 Neigh | 0.0055091 | 0.0055091 | 0.0055091 | 0.0 | 0.17 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 0.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Other | | 0.07114 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837469 -2.9724407 -2.9724407 6.1195837 -1.0489714 0.089253634 19.318469 -2.9724407 0 837500 -2.9725704 -2.9725704 -2.170772 -3.2647164 -2.0584032 -1.1891965 -2.9725704 0 837600 -2.9725826 -2.9725826 -0.11827096 -0.057950992 -0.099469765 -0.19739211 -2.9725826 0 837700 -2.9725829 -2.9725829 0.0005010315 0.075807951 0.053905994 -0.12821085 -2.9725829 0 837800 -2.9725829 -2.9725829 0.0090410818 0.0091897908 0.019671369 -0.0017379149 -2.9725829 0 837900 -2.9725829 -2.9725829 0.0027831861 0.0044428568 0.0026723386 0.001234363 -2.9725829 0 838000 -2.9725829 -2.9725829 -0.00018758369 -0.00017811778 -0.00021565952 -0.00016897377 -2.9725829 0 838100 -2.9725829 -2.9725829 2.1902452e-05 2.0130562e-05 -3.8012013e-06 4.9377995e-05 -2.9725829 0 838172 -2.9725829 -2.9725829 1.513111e-06 1.6379919e-06 1.2481445e-06 1.6531965e-06 -2.9725829 0 Loop time of 4.68243 on 1 procs for 703 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97244066911 -2.97258294458 -2.97258294458 Force two-norm initial, final = 0.0274641 6.87919e-09 Force max component initial, final = 0.0265803 2.27463e-09 Final line search alpha, max atom move = 0.5 1.13732e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5371 | 4.5371 | 4.5371 | 0.0 | 96.90 Neigh | 0.0052693 | 0.0052693 | 0.0052693 | 0.0 | 0.11 Comm | 0.036048 | 0.036048 | 0.036048 | 0.0 | 0.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.01 Other | | 0.1032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838172 -2.9713098 -2.9713098 5.0063315 -1.0511035 0.066506143 16.003592 -2.9713098 0 838200 -2.9713998 -2.9713998 -2.0315109 -0.96362275 -1.933264 -3.1976458 -2.9713998 0 838300 -2.9714084 -2.9714084 0.17460827 0.011500608 0.44382901 0.068495204 -2.9714084 0 838400 -2.9714085 -2.9714085 -0.0059075444 -0.028195587 0.010472695 2.5833359e-07 -2.9714085 0 838500 -2.9714085 -2.9714085 0.0012262422 -0.030112991 0.011089269 0.022702449 -2.9714085 0 838600 -2.9714085 -2.9714085 -0.013217761 -0.036707483 -0.0096864924 0.0067406927 -2.9714085 0 838700 -2.9714085 -2.9714085 0.00060643514 0.0034926996 -6.6901457e-05 -0.0016064927 -2.9714085 0 838800 -2.9714085 -2.9714085 -2.9486551e-05 -0.00016769279 -0.00016744041 0.00024667355 -2.9714085 0 838872 -2.9714085 -2.9714085 6.2309934e-05 3.1518701e-05 8.2533718e-05 7.2877383e-05 -2.9714085 0 Loop time of 4.5937 on 1 procs for 700 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 = -2.97130981543 -2.97140850758 -2.97140850758 Force two-norm initial, final = 0.022761 1.58837e-07 Force max component initial, final = 0.0220292 1.13647e-07 Final line search alpha, max atom move = 1 1.13647e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4521 | 4.4521 | 4.4521 | 0.0 | 96.92 Neigh | 0.0052161 | 0.0052161 | 0.0052161 | 0.0 | 0.11 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 0.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Other | | 0.1004 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838872 -2.9704097 -2.9704097 3.930798 -1.0157438 0.053399562 12.754738 -2.9704097 0 838900 -2.9704683 -2.9704683 -0.019475446 0.32594392 0.35792702 -0.74229728 -2.9704683 0 839000 -2.970473 -2.970473 0.014729057 0.10917177 0.089611018 -0.15459561 -2.970473 0 839100 -2.9704733 -2.9704733 0.0035541962 0.067432388 0.0029764572 -0.059746257 -2.9704733 0 839200 -2.9704733 -2.9704733 -0.01482649 0.01909038 -0.0032176741 -0.060352174 -2.9704733 0 839300 -2.9704733 -2.9704733 -0.01437857 -0.022512491 -0.0074577359 -0.013165483 -2.9704733 0 839400 -2.9704733 -2.9704733 0.0012805928 0.00075954624 0.0014100575 0.0016721748 -2.9704733 0 839500 -2.9704733 -2.9704733 -0.00011459735 -0.00020009122 -9.8466085e-06 -0.00013385423 -2.9704733 0 839600 -2.9704733 -2.9704733 -6.1479491e-05 -0.00021141638 0.00010999829 -8.3020388e-05 -2.9704733 0 839660 -2.9704733 -2.9704733 -3.0620119e-05 -4.8546148e-05 -4.4362579e-05 1.0483714e-06 -2.9704733 0 Loop time of 5.07818 on 1 procs for 788 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 = -2.97040972788 -2.97047333981 -2.97047333981 Force two-norm initial, final = 0.0181561 9.19913e-08 Force max component initial, final = 0.0175638 6.68724e-08 Final line search alpha, max atom move = 1 6.68724e-08 Iterations, force evaluations = 788 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9229 | 4.9229 | 4.9229 | 0.0 | 96.94 Neigh | 0.003747 | 0.003747 | 0.003747 | 0.0 | 0.07 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 0.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.1114 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839660 -2.9697285 -2.9697285 2.9486929 -0.8575787 0.05426074 9.6493968 -2.9697285 0 839700 -2.969763 -2.969763 0.11627813 0.17890411 -0.24601041 0.41594068 -2.969763 0 839800 -2.9697654 -2.9697654 0.074891356 0.11440989 0.049383214 0.060880966 -2.9697654 0 839900 -2.9697655 -2.9697655 0.041421178 0.027830726 0.055376742 0.041056067 -2.9697655 0 840000 -2.9697655 -2.9697655 0.00059716079 0.001228276 0.00050008849 6.3117914e-05 -2.9697655 0 840100 -2.9697655 -2.9697655 0.00018060757 0.00054404394 -0.00023257325 0.00023035203 -2.9697655 0 840200 -2.9697655 -2.9697655 -1.0759974e-05 -0.00010258368 0.00019521479 -0.00012491104 -2.9697655 0 840300 -2.9697655 -2.9697655 -4.1541442e-05 -5.851981e-05 -7.0997742e-05 4.8932267e-06 -2.9697655 0 840366 -2.9697655 -2.9697655 -7.9969773e-09 6.6618747e-08 -3.4628607e-08 -5.5981071e-08 -2.9697655 0 Loop time of 4.66176 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96972850425 -2.96976546065 -2.96976546065 Force two-norm initial, final = 0.0137445 1.15909e-08 Force max component initial, final = 0.0132917 2.27628e-09 Final line search alpha, max atom move = 0.5 1.13814e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5195 | 4.5195 | 4.5195 | 0.0 | 96.95 Neigh | 0.004354 | 0.004354 | 0.004354 | 0.0 | 0.09 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840366 -2.9692558 -2.9692558 2.0927182 -0.50092279 0.077912527 6.7011648 -2.9692558 0 840400 -2.9692722 -2.9692722 -1.0067944 -0.35811777 -1.5285349 -1.1337307 -2.9692722 0 840500 -2.9692738 -2.9692738 0.18043191 0.28406892 0.063991138 0.19323568 -2.9692738 0 840600 -2.9692738 -2.9692738 0.013558448 0.025779621 -0.015372139 0.030267863 -2.9692738 0 840700 -2.9692738 -2.9692738 -0.0055640651 -0.006229066 -0.004467385 -0.0059957444 -2.9692738 0 840800 -2.9692738 -2.9692738 -5.827774e-05 0.00025118683 -3.0271964e-05 -0.00039574808 -2.9692738 0 840900 -2.9692738 -2.9692738 -1.3439673e-05 -1.314783e-05 -1.0422977e-05 -1.6748211e-05 -2.9692738 0 841000 -2.9692738 -2.9692738 -2.6247705e-09 -7.0970737e-09 -6.3245006e-09 5.5472628e-09 -2.9692738 0 841072 -2.9692738 -2.9692738 5.0267287e-11 8.0648771e-11 -6.0150204e-11 1.3030329e-10 -2.9692738 0 Loop time of 4.7156 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96925576386 -2.96927381333 -2.96927381333 Force two-norm initial, final = 0.00953314 2.68689e-12 Force max component initial, final = 0.0092328 5.61666e-13 Final line search alpha, max atom move = 0.5 2.80833e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5748 | 4.5748 | 4.5748 | 0.0 | 97.01 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.04 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841072 -2.9689846 -2.9689846 1.1536848 -0.31007875 -0.013071612 3.7842049 -2.9689846 0 841100 -2.9689901 -2.9689901 0.13310253 0.0040502322 0.0023092851 0.39294808 -2.9689901 0 841200 -2.9689905 -2.9689905 0.025434976 0.045976362 -0.03781105 0.068139617 -2.9689905 0 841300 -2.9689905 -2.9689905 0.0050230502 -0.0033872958 0.011166458 0.0072899878 -2.9689905 0 841400 -2.9689905 -2.9689905 0.0036040185 0.0062525371 0.0003584257 0.0042010927 -2.9689905 0 841500 -2.9689905 -2.9689905 -0.0012730228 -0.0009371455 0.0015371661 -0.0044190891 -2.9689905 0 841600 -2.9689905 -2.9689905 0.00011444976 -0.00075043745 5.5775983e-05 0.0010380108 -2.9689905 0 841700 -2.9689905 -2.9689905 3.1562855e-06 4.671736e-05 3.0242417e-05 -6.7490921e-05 -2.9689905 0 841779 -2.9689905 -2.9689905 -6.8626705e-08 -1.0597801e-07 -8.2800554e-09 -9.1622047e-08 -2.9689905 0 Loop time of 4.65964 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96898460366 -2.96899054006 -2.96899054006 Force two-norm initial, final = 0.00538836 3.54247e-09 Force max component initial, final = 0.00521473 7.22808e-10 Final line search alpha, max atom move = 0.5 3.61404e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5211 | 4.5211 | 4.5211 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 0.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.102 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841779 -2.9689125 -2.9689125 0.26535491 -0.16790534 0.00021291545 0.96375716 -2.9689125 0 841800 -2.9689129 -2.9689129 0.058034276 0.14768374 -0.20129301 0.2277121 -2.9689129 0 841900 -2.9689129 -2.9689129 -0.0082644287 -0.021851491 0.050483601 -0.053425396 -2.9689129 0 842000 -2.9689129 -2.9689129 -0.0074075323 -0.013795428 -0.0061599944 -0.0022671741 -2.9689129 0 842100 -2.9689129 -2.9689129 -0.001329046 -0.00149004 -0.0025884936 9.1395555e-05 -2.9689129 0 842200 -2.9689129 -2.9689129 -0.0012605945 -0.0019921137 -0.0031570741 0.0013674042 -2.9689129 0 842300 -2.9689129 -2.9689129 0.00039998968 0.00033246421 0.00075088062 0.0001166242 -2.9689129 0 842400 -2.9689129 -2.9689129 -6.2040535e-05 -4.90945e-05 -0.00011604238 -2.0984722e-05 -2.9689129 0 842486 -2.9689129 -2.9689129 1.5756698e-08 -9.949547e-08 7.6043152e-08 7.0722411e-08 -2.9689129 0 Loop time of 4.62368 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96891251407 -2.96891294741 -2.96891294741 Force two-norm initial, final = 0.00139272 2.27403e-08 Force max component initial, final = 0.00132821 5.96657e-09 Final line search alpha, max atom move = 0.5 2.98329e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4886 | 4.4886 | 4.4886 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034468 | 0.034468 | 0.034468 | 0.0 | 0.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.09969 | | | 2.16 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: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842486 -2.9690361 -2.9690361 -0.48516758 0.15030023 -0.048018114 -1.5577848 -2.9690361 0 842500 -2.969037 -2.969037 0.046207988 0.36267997 -0.39036943 0.16631342 -2.969037 0 842600 -2.9690372 -2.9690372 -0.012757801 -0.013639489 0.0087731763 -0.033407092 -2.9690372 0 842700 -2.9690372 -2.9690372 0.0066747935 -0.0037962686 0.013827084 0.0099935646 -2.9690372 0 842800 -2.9690372 -2.9690372 -0.0020960246 -0.0023653947 -0.00072424254 -0.0031984364 -2.9690372 0 842900 -2.9690372 -2.9690372 -9.7660121e-05 -3.017863e-05 -0.00015956587 -0.00010323586 -2.9690372 0 843000 -2.9690372 -2.9690372 -6.8184233e-06 -9.3979405e-06 -7.0149345e-06 -4.042395e-06 -2.9690372 0 843054 -2.9690372 -2.9690372 -5.3313162e-07 1.6097943e-05 -3.4147411e-06 -1.4282597e-05 -2.9690372 0 Loop time of 3.73665 on 1 procs for 568 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 = -2.96903612125 -2.96903723391 -2.96903723391 Force two-norm initial, final = 0.00222713 3.02444e-08 Force max component initial, final = 0.00214693 2.21851e-08 Final line search alpha, max atom move = 1 2.21851e-08 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6267 | 3.6267 | 3.6267 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028362 | 0.028362 | 0.028362 | 0.0 | 0.76 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.02 Other | | 0.08086 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843054 -2.9693582 -2.9693582 -1.2202651 0.48393258 0.036205704 -4.1809337 -2.9693582 0 843100 -2.9693654 -2.9693654 -0.0510948 -0.02477158 -0.017277127 -0.11123569 -2.9693654 0 843200 -2.9693658 -2.9693658 -0.031548457 -0.0057795448 -0.0091723249 -0.079693501 -2.9693658 0 843300 -2.9693659 -2.9693659 -0.011381721 -0.025267353 0.016236348 -0.025114159 -2.9693659 0 843400 -2.9693659 -2.9693659 -0.0018388454 -0.0026724115 0.00089543522 -0.0037395601 -2.9693659 0 843500 -2.9693659 -2.9693659 0.0012776767 0.0010540916 0.0023191062 0.00045983225 -2.9693659 0 843600 -2.9693659 -2.9693659 -0.00046088566 -0.00012632007 -0.00053995294 -0.00071638397 -2.9693659 0 843622 -2.9693659 -2.9693659 -0.00028780805 -0.00012112217 -0.00064247071 -9.9831258e-05 -2.9693659 0 Loop time of 3.70901 on 1 procs for 568 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 = -2.96935816969 -2.96936590562 -2.96936590562 Force two-norm initial, final = 0.00597486 9.4049e-07 Force max component initial, final = 0.0057619 8.85325e-07 Final line search alpha, max atom move = 1 8.85325e-07 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5996 | 3.5996 | 3.5996 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 0.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.01 Other | | 0.08058 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843622 -2.9698838 -2.9698838 -2.2017043 0.41412274 -0.13181497 -6.8874208 -2.9698838 0 843700 -2.9699045 -2.9699045 -0.25204574 -0.62938802 -0.094857959 -0.031891234 -2.9699045 0 843800 -2.9699046 -2.9699046 -0.024640251 0.0047000669 -0.034084587 -0.044536232 -2.9699046 0 843900 -2.9699046 -2.9699046 -0.0023454031 -0.0055251276 -0.0021627606 0.00065167885 -2.9699046 0 844000 -2.9699046 -2.9699046 7.3218631e-05 1.845488e-05 -5.3254037e-05 0.00025445505 -2.9699046 0 844100 -2.9699046 -2.9699046 3.0417813e-06 1.5826446e-05 6.6686806e-06 -1.3369783e-05 -2.9699046 0 844200 -2.9699046 -2.9699046 1.7616025e-06 -1.786376e-06 -2.8179429e-06 9.8891262e-06 -2.9699046 0 844300 -2.9699046 -2.9699046 -1.7394755e-07 -1.2455794e-07 -4.162088e-08 -3.5566383e-07 -2.9699046 0 844400 -2.9699046 -2.9699046 -3.1223852e-09 -3.7956207e-09 -4.1963602e-09 -1.3751747e-09 -2.9699046 0 844457 -2.9699046 -2.9699046 -5.9509581e-10 -6.1766578e-10 -4.0163743e-10 -7.6598423e-10 -2.9699046 0 Loop time of 5.46248 on 1 procs for 835 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 = -2.96988377248 -2.9699045947 -2.9699045947 Force two-norm initial, final = 0.00978838 1.6635e-12 Force max component initial, final = 0.00949077 1.0555e-12 Final line search alpha, max atom move = 1 1.0555e-12 Iterations, force evaluations = 835 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2978 | 5.2978 | 5.2978 | 0.0 | 96.98 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.03 Comm | 0.04211 | 0.04211 | 0.04211 | 0.0 | 0.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Other | | 0.1198 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844457 -2.9706218 -2.9706218 -2.8747564 0.77094003 -0.025756853 -9.3694523 -2.9706218 0 844500 -2.9706598 -2.9706598 0.023202657 -0.076841917 0.041399332 0.10505055 -2.9706598 0 844600 -2.9706613 -2.9706613 -0.01463263 -0.0044827235 0.071860573 -0.11127574 -2.9706613 0 844700 -2.9706614 -2.9706614 -4.4457853e-05 -0.0020314356 -0.0011210761 0.0030191382 -2.9706614 0 844800 -2.9706614 -2.9706614 0.0012218878 0.0042379732 0.0047460067 -0.0053183164 -2.9706614 0 844900 -2.9706614 -2.9706614 0.00016399373 0.00012007069 0.00014513573 0.00022677477 -2.9706614 0 845000 -2.9706614 -2.9706614 -7.0547765e-05 -2.0956765e-05 -0.0001103913 -8.0295233e-05 -2.9706614 0 845100 -2.9706614 -2.9706614 7.1528934e-06 1.6294329e-06 1.189434e-05 7.934907e-06 -2.9706614 0 845167 -2.9706614 -2.9706614 1.305774e-09 4.9886595e-08 -3.8153531e-08 -7.8157419e-09 -2.9706614 0 Loop time of 4.84175 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97062178563 -2.97066135548 -2.97066135548 Force two-norm initial, final = 0.0133379 3.51599e-10 Force max component initial, final = 0.0129085 7.41285e-11 Final line search alpha, max atom move = 0.5 3.70642e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.696 | 4.696 | 4.696 | 0.0 | 96.99 Neigh | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.04 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.02 Other | | 0.106 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845167 -2.9715826 -2.9715826 -3.752463 0.81117607 -0.1336569 -11.934908 -2.9715826 0 845200 -2.9716444 -2.9716444 -0.3701483 -0.42145914 -0.36364726 -0.32533849 -2.9716444 0 845300 -2.9716472 -2.9716472 0.10108584 0.18565471 0.15943408 -0.041831255 -2.9716472 0 845400 -2.9716477 -2.9716477 0.086949306 0.05647631 0.043718468 0.16065314 -2.9716477 0 845500 -2.9716478 -2.9716478 -0.065891815 -0.12710321 -0.11160537 0.041033137 -2.9716478 0 845600 -2.9716479 -2.9716479 -0.011650445 -0.020960421 0.0017956583 -0.015786572 -2.9716479 0 845700 -2.9716479 -2.9716479 0.0029954577 0.0038226683 0.005283044 -0.00011933916 -2.9716479 0 845800 -2.9716479 -2.9716479 1.3474766e-05 -9.889347e-05 -0.00014810016 0.00028741793 -2.9716479 0 845874 -2.9716479 -2.9716479 3.7410195e-09 -2.426768e-07 -3.0026016e-08 2.8392588e-07 -2.9716479 0 Loop time of 4.57524 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97158256092 -2.97164786232 -2.97164786232 Force two-norm initial, final = 0.016972 1.57661e-08 Force max component initial, final = 0.0164389 4.18644e-09 Final line search alpha, max atom move = 0.5 2.09322e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4392 | 4.4392 | 4.4392 | 0.0 | 97.03 Neigh | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.04 Comm | 0.034533 | 0.034533 | 0.034533 | 0.0 | 0.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.02 Other | | 0.09889 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845874 -2.9727798 -2.9727798 -4.4935597 0.91910074 -0.033314111 -14.366466 -2.9727798 0 845900 -2.9728699 -2.9728699 0.067685532 -1.5633409 0.91503023 0.85136724 -2.9728699 0 846000 -2.9728768 -2.9728768 0.13133277 0.070372218 0.38825496 -0.064628867 -2.9728768 0 846100 -2.9728769 -2.9728769 0.0094685694 0.0077718916 -0.016186735 0.036820552 -2.9728769 0 846200 -2.9728769 -2.9728769 -0.0092223061 -0.0062157817 -0.014932783 -0.0065183539 -2.9728769 0 846300 -2.9728769 -2.9728769 -0.00011304866 -0.00088506185 -3.8491149e-05 0.00058440702 -2.9728769 0 846400 -2.9728769 -2.9728769 0.00040511437 0.00046620852 0.00019819259 0.00055094199 -2.9728769 0 846500 -2.9728769 -2.9728769 -7.2504277e-06 -1.8740075e-06 -5.2342333e-06 -1.4643042e-05 -2.9728769 0 846600 -2.9728769 -2.9728769 -1.6520807e-06 -3.5676305e-06 -2.6090876e-06 1.2204761e-06 -2.9728769 0 846700 -2.9728769 -2.9728769 -6.4059694e-07 1.3221089e-06 4.4400265e-06 -7.6839261e-06 -2.9728769 0 846800 -2.9728769 -2.9728769 5.6196339e-09 4.301807e-09 4.9470544e-09 7.6100404e-09 -2.9728769 0 846900 -2.9728769 -2.9728769 -6.6300087e-09 -8.0192769e-09 -8.1419425e-09 -3.7288067e-09 -2.9728769 0 846943 -2.9728769 -2.9728769 -5.5702227e-11 -1.8719392e-10 -1.2782823e-12 2.1365517e-11 -2.9728769 0 Loop time of 7.05293 on 1 procs for 1069 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 = -2.97277983994 -2.97287692645 -2.97287692645 Force two-norm initial, final = 0.0204297 2.80542e-13 Force max component initial, final = 0.0197815 2.57639e-13 Final line search alpha, max atom move = 1 2.57639e-13 Iterations, force evaluations = 1069 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8433 | 6.8433 | 6.8433 | 0.0 | 97.03 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.03 Comm | 0.053145 | 0.053145 | 0.053145 | 0.0 | 0.75 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.02 Other | | 0.153 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846943 -2.9742262 -2.9742262 -5.3113488 0.81652265 0.011346174 -16.761915 -2.9742262 0 847000 -2.9743599 -2.9743599 0.36947902 0.20002231 0.57563767 0.33277708 -2.9743599 0 847100 -2.9743619 -2.9743619 0.016904475 -0.033049388 0.027003737 0.056759075 -2.9743619 0 847200 -2.974362 -2.974362 -0.015178151 -0.062664756 0.0069563612 0.01017394 -2.974362 0 847300 -2.974362 -2.974362 -0.00082547825 -0.012037604 0.0023814838 0.0071796852 -2.974362 0 847400 -2.974362 -2.974362 -0.00019206429 8.499977e-05 -8.5074318e-05 -0.00057611834 -2.974362 0 847500 -2.974362 -2.974362 -2.9073091e-06 1.9945701e-07 -1.3617697e-05 4.6963123e-06 -2.974362 0 847600 -2.974362 -2.974362 -4.0002811e-08 7.0522963e-07 4.7066146e-07 -1.2958995e-06 -2.974362 0 847654 -2.974362 -2.974362 -6.3666719e-11 -5.6570306e-09 2.1682884e-09 3.297742e-09 -2.974362 0 Loop time of 4.72686 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97422621096 -2.97436196852 -2.97436196852 Force two-norm initial, final = 0.0238231 1.72388e-11 Force max component initial, final = 0.0230708 7.78219e-12 Final line search alpha, max atom move = 0.5 3.8911e-12 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5855 | 4.5855 | 4.5855 | 0.0 | 97.01 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.04 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 0.75 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1031 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847654 -2.975933 -2.975933 -6.1028825 0.64718001 0.093222708 -19.04905 -2.975933 0 847700 -2.9761023 -2.9761023 0.17971523 -0.37374823 0.37351776 0.53937616 -2.9761023 0 847800 -2.9761112 -2.9761112 -0.089094617 -0.8090561 0.16376912 0.37800313 -2.9761112 0 847900 -2.9761123 -2.9761123 0.042291059 -0.31241915 0.15221219 0.28708014 -2.9761123 0 848000 -2.9761127 -2.9761127 0.07949489 -0.07370852 0.12412545 0.18806774 -2.9761127 0 848100 -2.9761128 -2.9761128 0.017418289 0.012147534 0.060110245 -0.020002912 -2.9761128 0 848200 -2.9761128 -2.9761128 0.0074092294 -0.0090868624 0.019110514 0.012204036 -2.9761128 0 848300 -2.9761128 -2.9761128 -0.0083134248 -0.0068510404 -0.0099761851 -0.0081130489 -2.9761128 0 848400 -2.9761128 -2.9761128 0.00083251924 0.0010297062 0.00059069499 0.00087715655 -2.9761128 0 848490 -2.9761128 -2.9761128 0.00020399243 0.00045252163 -0.00046833045 0.0006277861 -2.9761128 0 Loop time of 5.57144 on 1 procs for 836 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 = -2.97593295348 -2.97611283969 -2.97611283969 Force two-norm initial, final = 0.0270667 1.31051e-06 Force max component initial, final = 0.0262066 8.63681e-07 Final line search alpha, max atom move = 1 8.63681e-07 Iterations, force evaluations = 836 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4057 | 5.4057 | 5.4057 | 0.0 | 97.03 Neigh | 0.0036139 | 0.0036139 | 0.0036139 | 0.0 | 0.06 Comm | 0.041308 | 0.041308 | 0.041308 | 0.0 | 0.74 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.1197 | | | 2.15 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: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848490 -2.9779027 -2.9779027 -6.9103469 0.3215444 0.14752157 -21.200107 -2.9779027 0 848500 -2.9780667 -2.9780667 -0.15455797 -1.4714866 -0.34897903 1.3567917 -2.9780667 0 848600 -2.9781287 -2.9781287 0.69751107 1.2421493 0.29003519 0.56034867 -2.9781287 0 848700 -2.9781304 -2.9781304 0.1515751 0.13075957 0.13272875 0.19123698 -2.9781304 0 848800 -2.9781304 -2.9781304 0.04018322 -0.0018556473 0.069211728 0.05319358 -2.9781304 0 848900 -2.9781305 -2.9781305 -0.0047135694 -0.00023901201 -0.0044250559 -0.0094766404 -2.9781305 0 849000 -2.9781305 -2.9781305 -0.0036518128 -0.00154955 -0.0042408866 -0.0051650017 -2.9781305 0 849100 -2.9781305 -2.9781305 0.00070815554 0.00050499244 0.0013410657 0.0002784085 -2.9781305 0 849196 -2.9781305 -2.9781305 -4.6977078e-10 2.0346308e-08 -1.2119647e-07 9.9440847e-08 -2.9781305 0 Loop time of 4.76092 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97790274205 -2.97813049831 -2.97813049831 Force two-norm initial, final = 0.0301152 8.72629e-09 Force max component initial, final = 0.0291506 2.38932e-09 Final line search alpha, max atom move = 0.5 1.19466e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6174 | 4.6174 | 4.6174 | 0.0 | 96.98 Neigh | 0.0039141 | 0.0039141 | 0.0039141 | 0.0 | 0.08 Comm | 0.035926 | 0.035926 | 0.035926 | 0.0 | 0.75 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1028 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849196 -2.9801243 -2.9801243 -7.6478745 -0.24768619 0.27852844 -22.974466 -2.9801243 0 849200 -2.9802988 -2.9802988 -6.5750147 -2.8885439 -1.1864384 -15.650062 -2.9802988 0 849300 -2.9803948 -2.9803948 0.87818184 1.067566 1.1788484 0.38813109 -2.9803948 0 849400 -2.9803967 -2.9803967 -0.11491573 -0.12459508 -0.21219544 -0.0079566842 -2.9803967 0 849500 -2.9803968 -2.9803968 -0.018003057 0.022859845 -0.023763425 -0.053105591 -2.9803968 0 849600 -2.9803968 -2.9803968 0.0044732828 -0.03648157 0.025540936 0.024360482 -2.9803968 0 849700 -2.9803968 -2.9803968 0.0053259086 0.0011449326 0.012008986 0.0028238073 -2.9803968 0 849800 -2.9803968 -2.9803968 -4.0331446e-05 -4.3158574e-05 5.4827917e-06 -8.3318556e-05 -2.9803968 0 849900 -2.9803968 -2.9803968 1.3013619e-07 -1.8411733e-06 9.8732529e-07 1.2442566e-06 -2.9803968 0 849901 -2.9803968 -2.9803968 1.3013619e-07 -1.8411733e-06 9.8732529e-07 1.2442566e-06 -2.9803968 0 Loop time of 4.71293 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98012434355 -2.98039683866 -2.98039683866 Force two-norm initial, final = 0.0326432 4.70751e-09 Force max component initial, final = 0.031572 2.52834e-09 Final line search alpha, max atom move = 0.5 1.26417e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5684 | 4.5684 | 4.5684 | 0.0 | 96.93 Neigh | 0.0060923 | 0.0060923 | 0.0060923 | 0.0 | 0.13 Comm | 0.03554 | 0.03554 | 0.03554 | 0.0 | 0.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849901 -2.9825476 -2.9825476 -8.1324832 -0.98931146 0.59252064 -24.000659 -2.9825476 0 850000 -2.9828513 -2.9828513 -0.20231481 -1.0623136 0.0078437774 0.44752536 -2.9828513 0 850100 -2.9828523 -2.9828523 -0.032278911 0.011032551 -0.056478566 -0.051390718 -2.9828523 0 850200 -2.9828523 -2.9828523 0.0051314127 -0.0030688797 0.006911026 0.011552092 -2.9828523 0 850300 -2.9828523 -2.9828523 -0.013136561 -0.017589628 0.023686628 -0.045506682 -2.9828523 0 850400 -2.9828523 -2.9828523 1.8403758e-05 0.00018172426 -5.5167164e-05 -7.1345825e-05 -2.9828523 0 850500 -2.9828523 -2.9828523 0.00024098116 0.00040409381 0.00034991147 -3.1061806e-05 -2.9828523 0 850600 -2.9828523 -2.9828523 2.020613e-05 8.8997556e-06 3.527603e-05 1.6442605e-05 -2.9828523 0 850642 -2.9828523 -2.9828523 -3.9214647e-06 -1.7575544e-07 -1.2335638e-05 7.469993e-07 -2.9828523 0 Loop time of 4.99431 on 1 procs for 741 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98254764075 -2.98285231184 -2.98285231184 Force two-norm initial, final = 0.0341501 1.78267e-08 Force max component initial, final = 0.0329617 1.69314e-08 Final line search alpha, max atom move = 0.5 8.46572e-09 Iterations, force evaluations = 741 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8351 | 4.8351 | 4.8351 | 0.0 | 96.81 Neigh | 0.0088077 | 0.0088077 | 0.0088077 | 0.0 | 0.18 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.02 Other | | 0.1115 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 850642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850642 -2.9850673 -2.9850673 -8.2245727 -1.9240256 1.134103 -23.883795 -2.9850673 0 850700 -2.985346 -2.985346 -0.91160537 0.49839856 -1.2779695 -1.9552451 -2.985346 0 850800 -2.9853682 -2.9853682 -0.66032339 -0.75295072 -0.42162118 -0.80639828 -2.9853682 0 850900 -2.9853734 -2.9853734 -0.30728494 -0.19286743 -0.45547023 -0.27351717 -2.9853734 0 851000 -2.9853755 -2.9853755 0.015306035 0.54744923 0.093425007 -0.59495613 -2.9853755 0 851100 -2.9853758 -2.9853758 0.008151077 0.01240688 0.0078302337 0.004216117 -2.9853758 0 851200 -2.9853758 -2.9853758 -0.00057643153 -0.001038197 -0.0011730064 0.00048190886 -2.9853758 0 851300 -2.9853758 -2.9853758 0.00038814607 0.00065324983 0.00068665402 -0.00017546562 -2.9853758 0 851400 -2.9853758 -2.9853758 -9.8247935e-06 -0.000252893 8.8589548e-05 0.00013482907 -2.9853758 0 851440 -2.9853758 -2.9853758 -8.9521998e-05 -7.0291595e-05 -0.00011370221 -8.4572194e-05 -2.9853758 0 Loop time of 5.3491 on 1 procs for 798 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 = -2.98506732633 -2.98537580246 -2.98537580246 Force two-norm initial, final = 0.0341066 2.47699e-07 Force max component initial, final = 0.0327804 1.55962e-07 Final line search alpha, max atom move = 1 1.55962e-07 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.185 | 5.185 | 5.185 | 0.0 | 96.93 Neigh | 0.007272 | 0.007272 | 0.007272 | 0.0 | 0.14 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 0.75 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.02 Other | | 0.1155 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851440 -2.9874958 -2.9874958 -7.8664077 -3.1258731 1.8092394 -22.282589 -2.9874958 0 851500 -2.98774 -2.98774 -1.5191552 -1.0598076 -2.9187508 -0.57890711 -2.98774 0 851600 -2.9877598 -2.9877598 0.18686571 0.47605417 -0.50308378 0.58762673 -2.9877598 0 851700 -2.9877639 -2.9877639 -0.30549749 -0.28823884 -0.54641713 -0.081836511 -2.9877639 0 851800 -2.9877651 -2.9877651 0.027770809 -0.032404094 -0.018721779 0.1344383 -2.9877651 0 851900 -2.9877652 -2.9877652 0.019723101 0.028806377 0.011910287 0.018452638 -2.9877652 0 852000 -2.9877652 -2.9877652 -0.011755593 -0.024766297 -0.0012138164 -0.009286665 -2.9877652 0 852100 -2.9877652 -2.9877652 -0.0012261586 -0.0026388124 0.0021204535 -0.003160117 -2.9877652 0 852146 -2.9877652 -2.9877652 -7.2804804e-07 -1.9835916e-06 -2.7173964e-07 7.1187066e-08 -2.9877652 0 Loop time of 4.69078 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98749580001 -2.98776521798 -2.98776521798 Force two-norm initial, final = 0.0320812 1.97391e-07 Force max component initial, final = 0.0305639 3.95875e-08 Final line search alpha, max atom move = 0.5 1.97938e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.545 | 4.545 | 4.545 | 0.0 | 96.89 Neigh | 0.0079122 | 0.0079122 | 0.0079122 | 0.0 | 0.17 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 0.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.02 Other | | 0.1012 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 852146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852146 -2.9895602 -2.9895602 -6.574345 -4.4020235 2.9159144 -18.236926 -2.9895602 0 852200 -2.9897266 -2.9897266 -0.22594194 -1.1033547 0.12642119 0.29910765 -2.9897266 0 852300 -2.9897408 -2.9897408 -0.020340534 -0.5737903 0.27768398 0.23508472 -2.9897408 0 852400 -2.9897432 -2.9897432 0.20009075 0.0091090699 0.34975025 0.24141294 -2.9897432 0 852500 -2.9897435 -2.9897435 -0.0056929028 -0.0094641291 -0.0021737536 -0.0054408257 -2.9897435 0 852600 -2.9897436 -2.9897436 -0.0013214182 0.008468944 -0.015236183 0.0028029843 -2.9897436 0 852700 -2.9897436 -2.9897436 -0.00054360978 -0.0017181004 0.0020137626 -0.0019264916 -2.9897436 0 852800 -2.9897436 -2.9897436 -0.00020322715 -0.00018712436 -0.00021032138 -0.00021223569 -2.9897436 0 852857 -2.9897436 -2.9897436 8.723518e-07 -4.1244616e-06 8.9252473e-06 -2.1837303e-06 -2.9897436 0 Loop time of 4.66896 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98956024542 -2.98974361312 -2.98974361312 Force two-norm initial, final = 0.0269561 2.95245e-08 Force max component initial, final = 0.0250009 1.22285e-08 Final line search alpha, max atom move = 0.5 6.11426e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5248 | 4.5248 | 4.5248 | 0.0 | 96.91 Neigh | 0.0065179 | 0.0065179 | 0.0065179 | 0.0 | 0.14 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 0.77 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852857 -2.9909609 -2.9909609 -4.5382189 -5.5593392 4.1951515 -12.250469 -2.9909609 0 852900 -2.9910337 -2.9910337 0.30301815 0.15853601 0.71103868 0.039479771 -2.9910337 0 853000 -2.9910405 -2.9910405 0.07227305 0.026396084 -0.060315659 0.25073873 -2.9910405 0 853100 -2.9910409 -2.9910409 0.04026776 0.09027581 0.00076259724 0.029764872 -2.9910409 0 853200 -2.9910409 -2.9910409 0.0104348 -0.017809696 0.020971937 0.028142159 -2.9910409 0 853300 -2.991041 -2.991041 -0.0002252419 -0.0054993175 0.0085641372 -0.0037405454 -2.991041 0 853400 -2.991041 -2.991041 -1.4123654e-05 -9.0726727e-06 -2.5043035e-05 -8.2552542e-06 -2.991041 0 853500 -2.991041 -2.991041 1.5624045e-06 2.5038824e-06 4.7646613e-07 1.7068649e-06 -2.991041 0 853563 -2.991041 -2.991041 -3.704214e-10 1.1489113e-09 -7.8820642e-10 -1.4719691e-09 -2.991041 0 Loop time of 4.72808 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99096086696 -2.99104096827 -2.99104096827 Force two-norm initial, final = 0.0198744 4.12781e-11 Force max component initial, final = 0.0167866 9.56863e-12 Final line search alpha, max atom move = 0.5 4.78431e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5811 | 4.5811 | 4.5811 | 0.0 | 96.89 Neigh | 0.00857 | 0.00857 | 0.00857 | 0.0 | 0.18 Comm | 0.03597 | 0.03597 | 0.03597 | 0.0 | 0.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.1016 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 853563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853563 -2.9915118 -2.9915118 -1.8557385 -6.2333381 5.3607119 -4.6945893 -2.9915118 0 853600 -2.9915238 -2.9915238 0.028043161 0.15684998 -0.056179649 -0.016540851 -2.9915238 0 853700 -2.9915247 -2.9915247 0.0012887251 -0.054713564 0.049013863 0.0095658769 -2.9915247 0 853800 -2.9915247 -2.9915247 -0.021764671 -0.0075693784 -0.028215642 -0.029508992 -2.9915247 0 853900 -2.9915247 -2.9915247 -0.0020704969 0.00042084751 -0.0047227918 -0.0019095464 -2.9915247 0 854000 -2.9915247 -2.9915247 2.3718366e-05 -1.3257312e-05 -7.1816175e-05 0.00015622858 -2.9915247 0 854014 -2.9915247 -2.9915247 -6.8505064e-06 2.681372e-05 -1.7465841e-07 -4.719058e-05 -2.9915247 0 Loop time of 3.0874 on 1 procs for 451 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 = -2.99151175094 -2.99152473561 -2.99152473561 Force two-norm initial, final = 0.0130927 8.89204e-08 Force max component initial, final = 0.00853903 6.4648e-08 Final line search alpha, max atom move = 1 6.4648e-08 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9987 | 2.9987 | 2.9987 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.72 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.02 Other | | 0.06583 | | | 2.13 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854014 -2.9912615 -2.9912615 0.93656098 -5.9410795 6.2160005 2.5347619 -2.9912615 0 854100 -2.9912668 -2.9912668 0.013929392 -0.009834094 -0.034902929 0.086525201 -2.9912668 0 854200 -2.9912669 -2.9912669 0.027985227 0.024298936 -0.015262032 0.074918776 -2.9912669 0 854300 -2.9912669 -2.9912669 0.0034151787 0.0036869811 0.00049148189 0.0060670731 -2.9912669 0 854400 -2.9912669 -2.9912669 -1.2203473e-06 -0.00023595723 -0.00015666594 0.00038896212 -2.9912669 0 854500 -2.9912669 -2.9912669 -0.00048965777 0.002187793 -0.0040119092 0.00035514282 -2.9912669 0 854600 -2.9912669 -2.9912669 -0.001104084 -0.00077731861 -0.0011072944 -0.0014276391 -2.9912669 0 854700 -2.9912669 -2.9912669 0.0001727367 0.00028812797 5.8632038e-05 0.00017145009 -2.9912669 0 854800 -2.9912669 -2.9912669 1.5290483e-05 -1.7124302e-05 2.3583471e-05 3.9412282e-05 -2.9912669 0 854900 -2.9912669 -2.9912669 6.3377527e-09 1.1655189e-08 -7.7987371e-09 1.5156806e-08 -2.9912669 0 855000 -2.9912669 -2.9912669 -1.593002e-09 -6.8467088e-10 -2.5694938e-09 -1.5248412e-09 -2.9912669 0 855090 -2.9912669 -2.9912669 8.7540386e-10 6.3333548e-10 8.7593206e-10 1.116944e-09 -2.9912669 0 Loop time of 7.27292 on 1 procs for 1076 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 = -2.99126151723 -2.99126690839 -2.99126690839 Force two-norm initial, final = 0.0123199 2.14021e-12 Force max component initial, final = 0.00851436 1.5299e-12 Final line search alpha, max atom move = 1 1.5299e-12 Iterations, force evaluations = 1076 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0599 | 7.0599 | 7.0599 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05404 | 0.05404 | 0.05404 | 0.0 | 0.74 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.02 Other | | 0.1576 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855090 -2.9904762 -2.9904762 3.1751114 -5.0486234 6.6382333 7.9357243 -2.9904762 0 855100 -2.9904995 -2.9904995 -1.6537101 -3.7992353 -0.06647814 -1.095417 -2.9904995 0 855200 -2.9905067 -2.9905067 -0.0085815927 -0.039487337 0.025392197 -0.011649637 -2.9905067 0 855300 -2.9905068 -2.9905068 -0.0036851042 0.017006159 -0.048125801 0.020064329 -2.9905068 0 855400 -2.9905068 -2.9905068 -0.0013821582 0.00031283341 0.004238583 -0.0086978909 -2.9905068 0 855445 -2.9905068 -2.9905068 -6.1086545e-07 -2.9024147e-05 1.6176124e-05 1.1015427e-05 -2.9905068 0 Loop time of 2.35936 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99047622406 -2.99050676395 -2.99050676395 Force two-norm initial, final = 0.0160562 6.62712e-07 Force max component initial, final = 0.0108705 1.52065e-07 Final line search alpha, max atom move = 0.5 7.60323e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2842 | 2.2842 | 2.2842 | 0.0 | 96.82 Neigh | 0.0043039 | 0.0043039 | 0.0043039 | 0.0 | 0.18 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Other | | 0.05232 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855445 -2.9894602 -2.9894602 3.9510984 -4.5235225 5.9147386 10.462079 -2.9894602 0 855500 -2.9895073 -2.9895073 -0.38517287 0.043140026 -0.75839224 -0.44026641 -2.9895073 0 855600 -2.9895104 -2.9895104 0.16094776 0.2686895 -0.074910659 0.28906443 -2.9895104 0 855700 -2.9895107 -2.9895107 0.02687363 0.00305868 0.045456245 0.032105965 -2.9895107 0 855800 -2.9895107 -2.9895107 0.0037462155 0.0038500515 0.0039396843 0.0034489106 -2.9895107 0 855900 -2.9895107 -2.9895107 0.0080193474 -0.0088793285 0.027951793 0.0049855781 -2.9895107 0 856000 -2.9895107 -2.9895107 -3.372401e-05 -9.4914846e-05 3.1333884e-05 -3.7591068e-05 -2.9895107 0 856053 -2.9895107 -2.9895107 -4.9568277e-05 -7.6323027e-05 -2.0141899e-05 -5.2239905e-05 -2.9895107 0 Loop time of 4.03015 on 1 procs for 608 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 = -2.98946019313 -2.98951074226 -2.98951074226 Force two-norm initial, final = 0.0180399 1.29938e-07 Force max component initial, final = 0.0143337 1.04612e-07 Final line search alpha, max atom move = 1 1.04612e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9071 | 3.9071 | 3.9071 | 0.0 | 96.95 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.10 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 0.77 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.02 Other | | 0.08743 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856053 -2.9884346 -2.9884346 3.9502304 -3.7164775 5.0775668 10.489602 -2.9884346 0 856100 -2.9884845 -2.9884845 0.45784792 0.41426665 0.54600794 0.41326918 -2.9884845 0 856200 -2.9884866 -2.9884866 -0.064156374 -0.018640159 0.0036221056 -0.17745107 -2.9884866 0 856300 -2.9884866 -2.9884866 -0.0020020526 0.033630725 -0.079969234 0.040332351 -2.9884866 0 856392 -2.9884866 -2.9884866 -9.0902875e-05 -0.00021002344 0.00049766006 -0.00056034525 -2.9884866 0 Loop time of 2.36766 on 1 procs for 339 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 = -2.98843462473 -2.98848662503 -2.98848662503 Force two-norm initial, final = 0.0172576 1.08138e-06 Force max component initial, final = 0.0143746 7.67841e-07 Final line search alpha, max atom move = 1 7.67841e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2939 | 2.2939 | 2.2939 | 0.0 | 96.88 Neigh | 0.0039639 | 0.0039639 | 0.0039639 | 0.0 | 0.17 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.02 Other | | 0.05158 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856392 -2.9875294 -2.9875294 3.5795828 -2.8416815 4.143775 9.4366548 -2.9875294 0 856400 -2.9875587 -2.9875587 0.2572642 0.30468484 -0.24058542 0.70769317 -2.9875587 0 856500 -2.9875704 -2.9875704 -0.095647365 0.4206561 -0.38848701 -0.31911119 -2.9875704 0 856600 -2.9875712 -2.9875712 -0.0043232115 0.016902175 0.023991159 -0.053862968 -2.9875712 0 856700 -2.9875712 -2.9875712 0.0025790348 -0.018814665 0.033154449 -0.006602679 -2.9875712 0 856800 -2.9875712 -2.9875712 -0.0027844003 0.002269137 -0.0077405573 -0.0028817807 -2.9875712 0 856900 -2.9875712 -2.9875712 -0.0060394867 -0.00010518827 -0.012068792 -0.0059444796 -2.9875712 0 857000 -2.9875712 -2.9875712 -0.0040875788 -0.0039417072 -0.0044622843 -0.0038587449 -2.9875712 0 857100 -2.9875712 -2.9875712 0.00045406087 -0.00011429852 0.00030833047 0.0011681507 -2.9875712 0 857200 -2.9875712 -2.9875712 -4.4839356e-05 -0.00016098971 -2.6929515e-05 5.3401153e-05 -2.9875712 0 857300 -2.9875712 -2.9875712 -9.3156642e-06 1.216133e-06 -1.1406534e-05 -1.7756591e-05 -2.9875712 0 857319 -2.9875712 -2.9875712 -4.1124546e-06 -5.0862146e-06 -1.4935339e-05 7.68419e-06 -2.9875712 0 Loop time of 6.25445 on 1 procs for 927 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 = -2.98752943216 -2.98757120118 -2.98757120118 Force two-norm initial, final = 0.015104 2.42505e-08 Force max component initial, final = 0.0129346 2.04746e-08 Final line search alpha, max atom move = 1 2.04746e-08 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0654 | 6.0654 | 6.0654 | 0.0 | 96.98 Neigh | 0.0041387 | 0.0041387 | 0.0041387 | 0.0 | 0.07 Comm | 0.047008 | 0.047008 | 0.047008 | 0.0 | 0.75 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.02 Other | | 0.1367 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857319 -2.9868216 -2.9868216 2.8356501 -1.9672033 3.0049909 7.4691626 -2.9868216 0 857400 -2.9868472 -2.9868472 -0.11170467 -0.21858963 0.0051829126 -0.12170729 -2.9868472 0 857500 -2.9868476 -2.9868476 -0.024976879 -0.035045537 -0.014114701 -0.0257704 -2.9868476 0 857600 -2.9868476 -2.9868476 9.1765159e-05 0.027665731 -0.027645838 0.00025540242 -2.9868476 0 857700 -2.9868476 -2.9868476 0.00037834028 0.0043845859 -0.0022209351 -0.00102863 -2.9868476 0 857800 -2.9868476 -2.9868476 9.5561733e-05 5.3668152e-05 0.00013043115 0.0001025859 -2.9868476 0 857900 -2.9868476 -2.9868476 -2.4057918e-05 -4.3263038e-05 -6.6818135e-06 -2.2228903e-05 -2.9868476 0 858000 -2.9868476 -2.9868476 -5.3960225e-07 3.8305611e-06 9.2549884e-07 -6.3748667e-06 -2.9868476 0 858023 -2.9868476 -2.9868476 -1.2573112e-08 3.8305836e-08 -3.6980661e-08 -3.904451e-08 -2.9868476 0 Loop time of 4.67831 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98682155392 -2.98684760356 -2.98684760356 Force two-norm initial, final = 0.0117215 2.92997e-10 Force max component initial, final = 0.01024 7.99065e-11 Final line search alpha, max atom move = 0.5 3.99532e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5359 | 4.5359 | 4.5359 | 0.0 | 96.96 Neigh | 0.0044003 | 0.0044003 | 0.0044003 | 0.0 | 0.09 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 0.75 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.01 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858023 -2.9863487 -2.9863487 1.8977856 -1.2669486 1.9345145 5.0257907 -2.9863487 0 858100 -2.9863606 -2.9863606 0.031625787 0.097390115 -0.064645169 0.062132416 -2.9863606 0 858200 -2.9863606 -2.9863606 0.0092843815 -0.00070236498 0.012319277 0.016236233 -2.9863606 0 858300 -2.9863606 -2.9863606 -1.4694716e-05 -9.9124647e-05 8.2632632e-05 -2.7592133e-05 -2.9863606 0 858378 -2.9863606 -2.9863606 7.88403e-09 9.1491931e-08 -5.1298918e-08 -1.6540924e-08 -2.9863606 0 Loop time of 2.42059 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98634871962 -2.98636059124 -2.98636059124 Force two-norm initial, final = 0.00782706 5.72504e-09 Force max component initial, final = 0.00689137 1.70209e-09 Final line search alpha, max atom move = 0.5 8.51047e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.75 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Other | | 0.05209 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858378 -2.9861288 -2.9861288 0.86570022 -0.64095826 0.88613052 2.3519284 -2.9861288 0 858400 -2.9861311 -2.9861311 -0.010860366 0.092645786 0.022947462 -0.14817434 -2.9861311 0 858500 -2.9861314 -2.9861314 0.011690484 0.016679448 -0.034408311 0.052800316 -2.9861314 0 858600 -2.9861314 -2.9861314 -0.0030641509 -0.0074850818 -0.0011855911 -0.00052177973 -2.9861314 0 858700 -2.9861314 -2.9861314 -0.0014755778 0.002302034 -0.001268401 -0.0054603664 -2.9861314 0 858800 -2.9861314 -2.9861314 -0.001857984 -0.0029551765 0.0010070552 -0.0036258307 -2.9861314 0 858900 -2.9861314 -2.9861314 -0.00044044308 -0.001178997 -0.00029146562 0.00014913335 -2.9861314 0 859000 -2.9861314 -2.9861314 7.2340894e-07 5.7382443e-06 -4.0956629e-06 5.2764547e-07 -2.9861314 0 859087 -2.9861314 -2.9861314 1.4336789e-09 2.2348083e-07 -1.6148088e-08 -2.030317e-07 -2.9861314 0 Loop time of 4.6843 on 1 procs for 709 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9861287943 -2.98613144809 -2.98613144809 Force two-norm initial, final = 0.00367049 2.70905e-09 Force max component initial, final = 0.00322534 5.51502e-10 Final line search alpha, max atom move = 0.5 2.75751e-10 Iterations, force evaluations = 709 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5467 | 4.5467 | 4.5467 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.1018 | | | 2.17 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: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859087 -2.9861681 -2.9861681 -0.16271757 0.016611264 -0.13998664 -0.36477734 -2.9861681 0 859100 -2.9861682 -2.9861682 0.011661778 0.027312224 0.045622623 -0.037949511 -2.9861682 0 859200 -2.9861682 -2.9861682 -0.001176622 -0.0016043899 -0.0036646375 0.0017391614 -2.9861682 0 859300 -2.9861682 -2.9861682 0.00061102157 0.001329117 0.00023398438 0.00026996331 -2.9861682 0 859400 -2.9861682 -2.9861682 -2.8368343e-05 -2.0917436e-05 -3.7243051e-05 -2.6944543e-05 -2.9861682 0 859500 -2.9861682 -2.9861682 3.0308979e-08 -4.1092828e-08 6.3976936e-08 6.8042829e-08 -2.9861682 0 859600 -2.9861682 -2.9861682 -6.8153806e-10 -1.270492e-09 -1.0657624e-08 9.8835022e-09 -2.9861682 0 859700 -2.9861682 -2.9861682 -5.0356511e-10 -2.4082472e-10 -1.2388518e-09 -3.1018854e-11 -2.9861682 0 859774 -2.9861682 -2.9861682 1.2044482e-10 -7.8081073e-11 7.4603484e-10 -3.0661932e-10 -2.9861682 0 Loop time of 4.66685 on 1 procs for 687 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 = -2.98616814585 -2.98616820236 -2.98616820236 Force two-norm initial, final = 0.000550991 1.13223e-12 Force max component initial, final = 0.000500268 1.02313e-12 Final line search alpha, max atom move = 1 1.02313e-12 Iterations, force evaluations = 687 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5295 | 4.5295 | 4.5295 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 0.75 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859774 -2.9864663 -2.9864663 -1.1094293 0.77708595 -1.123543 -2.9818309 -2.9864663 0 859800 -2.9864703 -2.9864703 -0.12887193 -0.44448934 -0.011584572 0.069458128 -2.9864703 0 859900 -2.9864706 -2.9864706 -0.0095085062 0.010823671 -0.031285475 -0.0080637147 -2.9864706 0 860000 -2.9864706 -2.9864706 6.2625827e-05 -0.00027714999 0.00068140779 -0.00021638032 -2.9864706 0 860100 -2.9864706 -2.9864706 1.8093414e-05 2.9420846e-05 -2.2828293e-05 4.7687689e-05 -2.9864706 0 860130 -2.9864706 -2.9864706 2.8519673e-07 2.4473872e-07 3.7828788e-07 2.3256359e-07 -2.9864706 0 Loop time of 2.42357 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98646629072 -2.9864705801 -2.9864705801 Force two-norm initial, final = 0.00463674 6.53409e-09 Force max component initial, final = 0.00408934 1.32262e-09 Final line search alpha, max atom move = 0.5 6.61308e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3522 | 2.3522 | 2.3522 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 0.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Other | | 0.05264 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860130 -2.9870139 -2.9870139 -2.0427178 1.4229898 -2.0974216 -5.4537217 -2.9870139 0 860200 -2.9870279 -2.9870279 -0.06391102 0.058440907 -0.049164811 -0.20100916 -2.9870279 0 860300 -2.9870284 -2.9870284 -0.12869204 -0.097073941 -0.11367499 -0.17532718 -2.9870284 0 860400 -2.9870285 -2.9870285 -0.025707235 -0.040219289 -0.026075474 -0.010826943 -2.9870285 0 860500 -2.9870285 -2.9870285 -0.001914434 -0.00035132706 -0.003248222 -0.002143753 -2.9870285 0 860600 -2.9870285 -2.9870285 -0.0048297285 -0.010179118 0.00011239207 -0.0044224597 -2.9870285 0 860700 -2.9870285 -2.9870285 -3.8601622e-05 -6.4534695e-05 -7.947391e-06 -4.3322779e-05 -2.9870285 0 860800 -2.9870285 -2.9870285 -4.9457518e-06 1.0023998e-06 -1.261847e-05 -3.2211847e-06 -2.9870285 0 860849 -2.9870285 -2.9870285 9.2751577e-08 -3.4198073e-07 4.5902622e-07 1.6120924e-07 -2.9870285 0 Loop time of 4.80395 on 1 procs for 719 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98701392427 -2.98702848786 -2.98702848786 Force two-norm initial, final = 0.00850053 1.62687e-09 Force max component initial, final = 0.00747882 6.29406e-10 Final line search alpha, max atom move = 0.5 3.14703e-10 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6609 | 4.6609 | 4.6609 | 0.0 | 97.02 Neigh | 0.0025482 | 0.0025482 | 0.0025482 | 0.0 | 0.05 Comm | 0.035934 | 0.035934 | 0.035934 | 0.0 | 0.75 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.1037 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 860849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860849 -2.9877863 -2.9877863 -2.8697245 2.0174485 -3.0476579 -7.5789642 -2.9877863 0 860900 -2.987813 -2.987813 0.28598633 0.30143384 0.8878267 -0.33130153 -2.987813 0 861000 -2.9878148 -2.9878148 0.13406955 0.16899514 0.080461288 0.15275221 -2.9878148 0 861100 -2.987815 -2.987815 0.0096708455 -0.02036548 -0.0053280134 0.05470603 -2.987815 0 861200 -2.987815 -2.987815 0.0046688463 0.0028179004 0.003195434 0.0079932044 -2.987815 0 861300 -2.987815 -2.987815 0.00870436 0.0097550937 0.014064454 0.0022935324 -2.987815 0 861400 -2.987815 -2.987815 -0.00098323579 0.0051960809 -0.005737073 -0.0024087152 -2.987815 0 861500 -2.987815 -2.987815 -0.0027353677 -0.0041734355 -0.0011119176 -0.0029207499 -2.987815 0 861600 -2.987815 -2.987815 -0.0013543341 -0.0040236407 0.0019659125 -0.0020052743 -2.987815 0 861700 -2.987815 -2.987815 0.0018264086 0.0020531172 0.0021011834 0.0013249253 -2.987815 0 861800 -2.987815 -2.987815 -5.3213264e-05 -5.6282269e-05 -0.00041424011 0.00031088259 -2.987815 0 861900 -2.987815 -2.987815 -0.00024310042 -6.3416385e-05 -0.00033836555 -0.00032751932 -2.987815 0 861934 -2.987815 -2.987815 -1.6031652e-05 -6.9635054e-05 2.4598301e-05 -3.0582014e-06 -2.987815 0 Loop time of 7.33936 on 1 procs for 1085 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98778626227 -2.9878150008 -2.9878150008 Force two-norm initial, final = 0.0118905 1.40821e-07 Force max component initial, final = 0.0103919 9.54558e-08 Final line search alpha, max atom move = 0.5 4.77279e-08 Iterations, force evaluations = 1085 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1221 | 7.1221 | 7.1221 | 0.0 | 97.04 Neigh | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.03 Comm | 0.055115 | 0.055115 | 0.055115 | 0.0 | 0.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.1586 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 861934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861934 -2.988735 -2.988735 -3.3986625 2.7949025 -3.939079 -9.0518111 -2.988735 0 862000 -2.9887756 -2.9887756 0.11694443 -0.48926642 -0.14723492 0.98733463 -2.9887756 0 862100 -2.9887773 -2.9887773 -0.086839552 -0.12974361 -0.1490717 0.018296654 -2.9887773 0 862200 -2.9887775 -2.9887775 0.028526585 0.022362152 0.031033372 0.03218423 -2.9887775 0 862300 -2.9887775 -2.9887775 -0.0013530409 0.0034853971 -0.00017702792 -0.007367492 -2.9887775 0 862400 -2.9887775 -2.9887775 0.011917503 0.023644199 0.028048522 -0.015940211 -2.9887775 0 862500 -2.9887775 -2.9887775 0.0022146644 0.0019170074 0.0025953086 0.0021316772 -2.9887775 0 862600 -2.9887775 -2.9887775 5.913772e-05 2.9005969e-05 2.6357057e-05 0.00012205013 -2.9887775 0 862641 -2.9887775 -2.9887775 1.3669948e-06 2.049155e-06 7.3106185e-07 1.3207677e-06 -2.9887775 0 Loop time of 4.79689 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98873504784 -2.98877747909 -2.98877747909 Force two-norm initial, final = 0.014491 6.93103e-08 Force max component initial, final = 0.0124091 1.33956e-08 Final line search alpha, max atom move = 0.5 6.69782e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6544 | 4.6544 | 4.6544 | 0.0 | 97.03 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.04 Comm | 0.036383 | 0.036383 | 0.036383 | 0.0 | 0.76 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.1035 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 862641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862641 -2.989771 -2.989771 -3.6439081 3.5659018 -4.795049 -9.702577 -2.989771 0 862700 -2.9898201 -2.9898201 0.044315969 -0.10658438 0.28639013 -0.04685784 -2.9898201 0 862800 -2.9898208 -2.9898208 0.0011850403 0.0034275785 -0.0092338848 0.0093614272 -2.9898208 0 862900 -2.9898209 -2.9898209 -0.0032293751 0.0082670754 0.0027162683 -0.020671469 -2.9898209 0 863000 -2.9898209 -2.9898209 1.9572885e-05 6.2100923e-05 4.4015825e-05 -4.7398092e-05 -2.9898209 0 863006 -2.9898209 -2.9898209 0.00017182356 6.317623e-05 9.5511892e-06 0.00044274327 -2.9898209 0 Loop time of 2.52094 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98977103372 -2.9898208544 -2.9898208544 Force two-norm initial, final = 0.0160655 6.53407e-07 Force max component initial, final = 0.0132984 6.06858e-07 Final line search alpha, max atom move = 0.5 3.03429e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4415 | 2.4415 | 2.4415 | 0.0 | 96.85 Neigh | 0.0059934 | 0.0059934 | 0.0059934 | 0.0 | 0.24 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 0.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Other | | 0.05396 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863006 -2.9907464 -2.9907464 -3.5278218 4.2720401 -5.5319988 -9.3235068 -2.9907464 0 863100 -2.9907898 -2.9907898 -0.068440957 0.26124936 -0.86483213 0.3982599 -2.9907898 0 863200 -2.9907907 -2.9907907 0.061082523 0.12593953 0.0070832577 0.050224779 -2.9907907 0 863300 -2.9907908 -2.9907908 -0.025052377 -0.0079332972 -0.048659705 -0.018564129 -2.9907908 0 863400 -2.9907908 -2.9907908 -0.0011742693 0.00043389753 -0.0054020557 0.0014453503 -2.9907908 0 863500 -2.9907908 -2.9907908 -9.1532064e-06 -0.0004420164 0.00022605463 0.00018850216 -2.9907908 0 863600 -2.9907908 -2.9907908 1.0710798e-06 3.7817821e-06 -4.1670837e-06 3.5985411e-06 -2.9907908 0 863695 -2.9907908 -2.9907908 -5.110563e-10 -2.4724083e-10 -1.6632352e-09 3.7730708e-10 -2.9907908 0 Loop time of 4.56058 on 1 procs for 689 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99074635009 -2.9907907741 -2.9907907741 Force two-norm initial, final = 0.0163495 3.23249e-12 Force max component initial, final = 0.0127759 2.27899e-12 Final line search alpha, max atom move = 0.5 1.13949e-12 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4209 | 4.4209 | 4.4209 | 0.0 | 96.94 Neigh | 0.0042963 | 0.0042963 | 0.0042963 | 0.0 | 0.09 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 0.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.02 Other | | 0.09986 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863695 -2.9914375 -2.9914375 -2.343149 5.1872776 -5.9898587 -6.2268658 -2.9914375 0 863700 -2.9914528 -2.9914528 0.62562091 3.2292879 0.29297173 -1.6453969 -2.9914528 0 863800 -2.9914595 -2.9914595 -0.055613785 -0.18578514 -0.30343037 0.32237415 -2.9914595 0 863900 -2.9914596 -2.9914596 -0.014843782 -0.017468099 -0.019060235 -0.0080030136 -2.9914596 0 864000 -2.9914596 -2.9914596 -0.024670988 -0.011749784 -0.016642136 -0.045621046 -2.9914596 0 864100 -2.9914596 -2.9914596 0.00092241794 -0.00018886276 0.0017680974 0.0011880192 -2.9914596 0 864200 -2.9914596 -2.9914596 -0.0008471531 -0.00077916394 -0.0012163462 -0.00054594918 -2.9914596 0 864300 -2.9914596 -2.9914596 0.00013421508 -0.0005884377 0.0014399495 -0.00044886656 -2.9914596 0 864399 -2.9914596 -2.9914596 1.5688787e-05 1.1349738e-06 4.2748338e-05 3.1830502e-06 -2.9914596 0 Loop time of 4.67927 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9914375023 -2.99145964121 -2.99145964121 Force two-norm initial, final = 0.0140219 9.21813e-08 Force max component initial, final = 0.00853081 5.85699e-08 Final line search alpha, max atom move = 0.5 2.92849e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5394 | 4.5394 | 4.5394 | 0.0 | 97.01 Neigh | 0.0042617 | 0.0042617 | 0.0042617 | 0.0 | 0.09 Comm | 0.035297 | 0.035297 | 0.035297 | 0.0 | 0.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.02 Other | | 0.09947 | | | 2.13 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864399 -2.9915548 -2.9915548 -0.33312712 5.9494088 -6.0170859 -0.93170431 -2.9915548 0 864400 -2.991557 -2.991557 0.40663135 0.67350761 0.03305772 0.51332871 -2.991557 0 864500 -2.9915574 -2.9915574 -0.0073042229 0.0078492409 0.030002099 -0.059764008 -2.9915574 0 864600 -2.9915574 -2.9915574 0.00075135377 0.00079411628 0.00061791328 0.00084203174 -2.9915574 0 864700 -2.9915574 -2.9915574 -2.4650367e-05 -5.0896063e-05 -3.3206916e-05 1.015188e-05 -2.9915574 0 864713 -2.9915574 -2.9915574 4.3921706e-05 6.7834297e-05 4.9784318e-05 1.4146504e-05 -2.9915574 0 Loop time of 2.13787 on 1 procs for 314 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 = -2.99155478025 -2.99155742085 -2.99155742085 Force two-norm initial, final = 0.0116668 1.18069e-07 Force max component initial, final = 0.00824227 9.28932e-08 Final line search alpha, max atom move = 1 9.28932e-08 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0755 | 2.0755 | 2.0755 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 0.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Other | | 0.04609 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 451.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864713 -2.9908503 -2.9908503 2.5440063 6.347963 -5.4953422 6.7793982 -2.9908503 0 864800 -2.990874 -2.990874 0.21853918 0.36872842 0.28281877 0.0040703622 -2.990874 0 864900 -2.9908745 -2.9908745 0.0029552563 0.001359923 0.018792992 -0.011287146 -2.9908745 0 865000 -2.9908746 -2.9908746 -0.0057603182 0.0040555955 -0.0091838848 -0.012152665 -2.9908746 0 865100 -2.9908746 -2.9908746 0.0033686603 0.0017786501 0.0021683287 0.0061590023 -2.9908746 0 865200 -2.9908746 -2.9908746 -0.00022901816 -5.8342246e-05 -0.00012763535 -0.00050107689 -2.9908746 0 865300 -2.9908746 -2.9908746 9.6420329e-05 7.0326049e-06 4.8589041e-05 0.00023363934 -2.9908746 0 865400 -2.9908746 -2.9908746 -4.4949077e-06 5.1880893e-06 2.2955702e-06 -2.0968383e-05 -2.9908746 0 865500 -2.9908746 -2.9908746 1.6712814e-07 3.4449532e-07 -1.3862561e-07 2.9551471e-07 -2.9908746 0 865600 -2.9908746 -2.9908746 3.9911192e-09 1.8673417e-09 7.5345357e-09 2.5714802e-09 -2.9908746 0 865629 -2.9908746 -2.9908746 4.9279006e-11 -1.3515826e-09 1.3886478e-09 1.1077177e-10 -2.9908746 0 Loop time of 6.02582 on 1 procs for 916 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 = -2.99085031609 -2.99087455758 -2.99087455758 Force two-norm initial, final = 0.0150231 2.72107e-12 Force max component initial, final = 0.00928632 1.90291e-12 Final line search alpha, max atom move = 1 1.90291e-12 Iterations, force evaluations = 916 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8454 | 5.8454 | 5.8454 | 0.0 | 97.01 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.04 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.75 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.01 Other | | 0.132 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865629 -2.9892706 -2.9892706 5.8056621 6.1144998 -4.4876884 15.790175 -2.9892706 0 865700 -2.989383 -2.989383 -0.90306283 -0.70075957 -1.0475451 -0.96088382 -2.989383 0 865800 -2.989384 -2.989384 -0.074380183 -0.079285275 -0.11640516 -0.027450109 -2.989384 0 865900 -2.989384 -2.989384 -0.00034920736 -0.00076846498 -0.00060812707 0.00032896996 -2.989384 0 865984 -2.989384 -2.989384 -5.7121535e-07 -1.4778085e-05 1.7241261e-05 -4.1768216e-06 -2.989384 0 Loop time of 2.29844 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98927064022 -2.98938403733 -2.98938403733 Force two-norm initial, final = 0.0247738 3.22909e-07 Force max component initial, final = 0.0216322 6.59123e-08 Final line search alpha, max atom move = 0.5 3.29562e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2263 | 2.2263 | 2.2263 | 0.0 | 96.86 Neigh | 0.0034988 | 0.0034988 | 0.0034988 | 0.0 | 0.15 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.76 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Other | | 0.05073 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865984 -2.9870305 -2.9870305 8.4840954 5.1289317 -3.2915463 23.614901 -2.9870305 0 866000 -2.9872424 -2.9872424 0.32575815 0.15037066 0.20130713 0.62559667 -2.9872424 0 866100 -2.9872658 -2.9872658 -0.046356899 -0.66207362 -0.021659196 0.54466212 -2.9872658 0 866200 -2.987268 -2.987268 -0.066871796 -0.10202082 -0.12044341 0.021848849 -2.987268 0 866300 -2.9872685 -2.9872685 0.0096781474 -0.033395771 -0.033878414 0.096308627 -2.9872685 0 866400 -2.9872688 -2.9872688 0.0067629259 0.0024686659 0.017484167 0.000335945 -2.9872688 0 866500 -2.9872688 -2.9872688 -0.00046445724 0.0025189021 -0.0023651724 -0.0015471015 -2.9872688 0 866600 -2.9872688 -2.9872688 -3.0869191e-05 -5.4877432e-05 -3.7925952e-06 -3.3937545e-05 -2.9872688 0 866677 -2.9872688 -2.9872688 1.2585077e-05 1.6300128e-05 7.4032188e-07 2.071478e-05 -2.9872688 0 Loop time of 4.70458 on 1 procs for 693 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 = -2.98703047908 -2.98726875902 -2.98726875902 Force two-norm initial, final = 0.0346489 3.79133e-08 Force max component initial, final = 0.0323622 2.83842e-08 Final line search alpha, max atom move = 1 2.83842e-08 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5559 | 4.5559 | 4.5559 | 0.0 | 96.84 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 0.17 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 0.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.1039 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 866677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866677 -2.9844788 -2.9844788 10.096137 3.7822307 -2.1669351 28.673115 -2.9844788 0 866700 -2.9847779 -2.9847779 1.0251138 0.59987642 1.4069926 1.0684724 -2.9847779 0 866800 -2.984812 -2.984812 -0.14865237 0.0075327873 -0.29682358 -0.15666631 -2.984812 0 866900 -2.9848127 -2.9848127 -0.013689994 -0.081513072 0.032826479 0.0076166118 -2.9848127 0 867000 -2.9848127 -2.9848127 -0.0011276084 0.0025368258 0.00041130331 -0.0063309544 -2.9848127 0 867100 -2.9848127 -2.9848127 7.8380723e-05 0.00056221588 0.00036327516 -0.00069034887 -2.9848127 0 867200 -2.9848127 -2.9848127 -0.00026704011 -0.00046426435 -0.00048667283 0.00014981684 -2.9848127 0 867300 -2.9848127 -2.9848127 1.2248295e-05 1.2594481e-05 1.6004003e-05 8.1463996e-06 -2.9848127 0 867381 -2.9848127 -2.9848127 -2.2061756e-06 -3.7093808e-06 -3.3087141e-06 3.9956799e-07 -2.9848127 0 Loop time of 4.69048 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98447884857 -2.98481271709 -2.98481271709 Force two-norm initial, final = 0.0412535 7.99399e-09 Force max component initial, final = 0.0393125 5.08915e-09 Final line search alpha, max atom move = 0.5 2.54457e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.54 | 4.54 | 4.54 | 0.0 | 96.79 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 0.25 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 0.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1017 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867381 -2.9819116 -2.9819116 10.608069 2.3199768 -1.303638 30.80787 -2.9819116 0 867400 -2.9822427 -2.9822427 -1.7110247 -4.3617414 3.1966193 -3.9679521 -2.9822427 0 867500 -2.9822728 -2.9822728 -0.69036823 -0.49176904 -0.56698311 -1.0123525 -2.9822728 0 867600 -2.9822774 -2.9822774 -0.058588981 -0.25315033 -0.067776389 0.14515977 -2.9822774 0 867700 -2.9822807 -2.9822807 -0.26480605 -0.30701772 -0.25330904 -0.23409139 -2.9822807 0 867800 -2.9822821 -2.9822821 0.006186042 0.020234089 0.0044296451 -0.0061056079 -2.9822821 0 867900 -2.9822821 -2.9822821 0.0042402964 0.0080276605 0.0048632712 -0.00017004248 -2.9822821 0 868000 -2.9822821 -2.9822821 0.0010091347 0.0016844114 4.630109e-06 0.0013383626 -2.9822821 0 868086 -2.9822821 -2.9822821 -2.4892066e-07 -9.220419e-06 1.9318023e-05 -1.0844366e-05 -2.9822821 0 Loop time of 4.71813 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98191162813 -2.98228207327 -2.98228207327 Force two-norm initial, final = 0.0439803 3.58422e-08 Force max component initial, final = 0.0422638 2.65174e-08 Final line search alpha, max atom move = 0.5 1.32587e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5683 | 4.5683 | 4.5683 | 0.0 | 96.82 Neigh | 0.01022 | 0.01022 | 0.01022 | 0.0 | 0.22 Comm | 0.036761 | 0.036761 | 0.036761 | 0.0 | 0.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1019 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868086 -2.9795011 -2.9795011 10.23967 0.99584725 -0.72683149 30.449993 -2.9795011 0 868100 -2.9798037 -2.9798037 5.0634726 5.3388251 -0.11724931 9.9688419 -2.9798037 0 868200 -2.9798534 -2.9798534 -0.12185156 0.22155856 -0.13627232 -0.45084092 -2.9798534 0 868300 -2.9798551 -2.9798551 0.3388865 0.24373397 0.62170534 0.15122021 -2.9798551 0 868400 -2.9798555 -2.9798555 0.012832415 0.0058356854 -0.0089545063 0.041616064 -2.9798555 0 868500 -2.9798555 -2.9798555 0.0017747765 -0.0015033905 -0.00041774325 0.0072454632 -2.9798555 0 868600 -2.9798555 -2.9798555 -0.00053870146 -0.00086336972 -0.00052878576 -0.00022394891 -2.9798555 0 868700 -2.9798555 -2.9798555 3.0878434e-06 9.7617919e-06 8.7384964e-06 -9.2367581e-06 -2.9798555 0 868792 -2.9798555 -2.9798555 3.9439325e-10 1.0617679e-09 -5.3023148e-10 6.5164338e-10 -2.9798555 0 Loop time of 4.62125 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950112789 -2.97985552502 -2.97985552502 Force two-norm initial, final = 0.0433314 4.40532e-11 Force max component initial, final = 0.041799 9.48061e-12 Final line search alpha, max atom move = 0.5 4.7403e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4754 | 4.4754 | 4.4754 | 0.0 | 96.85 Neigh | 0.0088589 | 0.0088589 | 0.0088589 | 0.0 | 0.19 Comm | 0.035814 | 0.035814 | 0.035814 | 0.0 | 0.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1002 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868792 -2.9773295 -2.9773295 9.3731625 -0.041112251 -0.3396695 28.500269 -2.9773295 0 868800 -2.9775401 -2.9775401 -5.3000256 -7.6586536 -8.7738161 0.53239286 -2.9775401 0 868900 -2.9776374 -2.9776374 -0.1582136 -0.47107074 -0.29737433 0.29380427 -2.9776374 0 869000 -2.977638 -2.977638 0.04894711 0.043117533 0.03247365 0.071250148 -2.977638 0 869100 -2.977638 -2.977638 0.014679385 -0.024058703 0.034392681 0.033704176 -2.977638 0 869200 -2.9776381 -2.9776381 0.0059397207 0.0080824468 0.0056825257 0.0040541896 -2.9776381 0 869300 -2.9776381 -2.9776381 0.005779696 0.003152758 0.0052725721 0.008913758 -2.9776381 0 869400 -2.9776381 -2.9776381 -0.00042157073 -0.00037259817 -8.2547687e-05 -0.00080956634 -2.9776381 0 869454 -2.9776381 -2.9776381 1.5440914e-05 3.0813808e-05 6.4002274e-06 9.1087054e-06 -2.9776381 0 Loop time of 4.34504 on 1 procs for 662 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 = -2.97732948872 -2.97763806613 -2.97763806613 Force two-norm initial, final = 0.0405129 5.29599e-08 Force max component initial, final = 0.0391473 4.23555e-08 Final line search alpha, max atom move = 1 4.23555e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2083 | 4.2083 | 4.2083 | 0.0 | 96.85 Neigh | 0.0093021 | 0.0093021 | 0.0093021 | 0.0 | 0.21 Comm | 0.032888 | 0.032888 | 0.032888 | 0.0 | 0.76 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.02 Other | | 0.0937 | | | 2.16 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: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869454 -2.9754289 -2.9754289 8.3481162 -0.62196195 -0.14216041 25.808471 -2.9754289 0 869500 -2.975672 -2.975672 -0.042273181 -0.90858358 -0.16044313 0.94220717 -2.975672 0 869600 -2.9756799 -2.9756799 -0.027906753 -0.018662777 0.0019270847 -0.066984567 -2.9756799 0 869700 -2.97568 -2.97568 -0.018454346 -0.052281665 -0.015180516 0.012099143 -2.97568 0 869800 -2.97568 -2.97568 0.045956884 0.054637673 0.019530069 0.063702911 -2.97568 0 869900 -2.97568 -2.97568 4.6401783e-05 5.2301515e-05 0.00013401779 -4.7113955e-05 -2.97568 0 869904 -2.97568 -2.97568 0.00023718229 0.00031912502 0.00018874677 0.0002036751 -2.97568 0 Loop time of 2.9885 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 = -2.97542888435 -2.97567998724 -2.97567998724 Force two-norm initial, final = 0.0366721 7.0285e-07 Force max component initial, final = 0.0354718 4.38899e-07 Final line search alpha, max atom move = 1 4.38899e-07 Iterations, force evaluations = 450 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8937 | 2.8937 | 2.8937 | 0.0 | 96.83 Neigh | 0.0057049 | 0.0057049 | 0.0057049 | 0.0 | 0.19 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 0.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.02 Other | | 0.06551 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869904 -2.9758282 -2.9758282 -0.56951189 -0.13378369 0.20902304 -1.783775 -2.9758282 0 870000 -2.9758296 -2.9758296 -0.0028535858 0.020722839 -0.01377657 -0.015507027 -2.9758296 0 870100 -2.9758296 -2.9758296 -0.002980777 -0.010182002 -0.0078340969 0.0090737682 -2.9758296 0 870183 -2.9758296 -2.9758296 0.00025402395 0.00013095707 0.00034727376 0.00028384104 -2.9758296 0 Loop time of 1.83928 on 1 procs for 279 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 = -2.97582824972 -2.97582964592 -2.97582964592 Force two-norm initial, final = 0.0025562 6.62183e-07 Force max component initial, final = 0.00245306 4.7755e-07 Final line search alpha, max atom move = 1 4.7755e-07 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7853 | 1.7853 | 1.7853 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 0.76 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Other | | 0.03958 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870183 -2.9739477 -2.9739477 7.2179796 -0.92310098 0.019098607 22.557941 -2.9739477 0 870200 -2.9741161 -2.9741161 -0.47809604 -0.60831739 -0.60682268 -0.21914807 -2.9741161 0 870300 -2.9741404 -2.9741404 -0.090071285 0.012356379 -0.47879649 0.19622626 -2.9741404 0 870400 -2.9741405 -2.9741405 -0.0020067796 -0.0019995272 0.0037842196 -0.0078050314 -2.9741405 0 870500 -2.9741405 -2.9741405 -0.00022703756 -0.00044151495 -0.00026699322 2.7395477e-05 -2.9741405 0 870536 -2.9741405 -2.9741405 2.7466514e-05 7.806719e-05 7.0740178e-05 -6.6407827e-05 -2.9741405 0 Loop time of 2.37325 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97394771214 -2.97414048423 -2.97414048423 Force two-norm initial, final = 0.0320598 2.64636e-07 Force max component initial, final = 0.0310204 1.07415e-07 Final line search alpha, max atom move = 0.5 5.37077e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 96.73 Neigh | 0.007484 | 0.007484 | 0.007484 | 0.0 | 0.32 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 0.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Other | | 0.05132 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 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 : 870536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870536 -2.9725721 -2.9725721 6.0908028 -1.0658374 0.074125731 19.26412 -2.9725721 0 870600 -2.972711 -2.972711 0.067133855 -0.15648975 -0.15128974 0.50918106 -2.972711 0 870700 -2.9727137 -2.9727137 0.049275833 0.02451968 0.038047999 0.085259821 -2.9727137 0 870800 -2.9727137 -2.9727137 -0.0018864412 -0.00088855957 5.1048447e-05 -0.0048218126 -2.9727137 0 870900 -2.9727137 -2.9727137 3.9136428e-05 -0.0010907729 0.00091763553 0.00029054661 -2.9727137 0 870917 -2.9727137 -2.9727137 1.4247264e-05 -0.00013126077 0.0001183039 5.5698662e-05 -2.9727137 0 Loop time of 2.58867 on 1 procs for 381 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97257208291 -2.97271371735 -2.97271371735 Force two-norm initial, final = 0.0273887 4.30254e-07 Force max component initial, final = 0.0265044 1.80684e-07 Final line search alpha, max atom move = 0.5 9.0342e-08 Iterations, force evaluations = 381 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.505 | 2.505 | 2.505 | 0.0 | 96.77 Neigh | 0.0062778 | 0.0062778 | 0.0062778 | 0.0 | 0.24 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Other | | 0.05713 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870917 -2.9714407 -2.9714407 4.9817353 -1.0776478 0.057796102 15.965058 -2.9714407 0 871000 -2.9715373 -2.9715373 0.039165447 0.38414562 -0.083798861 -0.18285042 -2.9715373 0 871100 -2.9715387 -2.9715387 -0.01314682 -0.029021053 0.054589701 -0.065009107 -2.9715387 0 871200 -2.9715389 -2.9715389 -0.048313427 0.0013492355 -0.066733835 -0.079555682 -2.9715389 0 871300 -2.971539 -2.971539 0.0032500351 0.0019306387 -0.0070764784 0.014895945 -2.971539 0 871400 -2.971539 -2.971539 -0.00092282823 -0.0011207415 -0.00098550257 -0.00066224065 -2.971539 0 871500 -2.971539 -2.971539 -7.5788537e-05 -5.2794679e-05 0.00012315387 -0.0002977248 -2.971539 0 871600 -2.971539 -2.971539 7.1230349e-06 1.0157768e-05 1.1216136e-05 -4.79952e-09 -2.971539 0 871624 -2.971539 -2.971539 -1.650195e-08 -8.7951017e-09 -3.1024039e-08 -9.6867109e-09 -2.971539 0 Loop time of 4.81306 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9714407287 -2.97153903689 -2.97153903689 Force two-norm initial, final = 0.0227092 1.30531e-09 Force max component initial, final = 0.0219752 2.58697e-10 Final line search alpha, max atom move = 0.5 1.29349e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6659 | 4.6659 | 4.6659 | 0.0 | 96.94 Neigh | 0.0056996 | 0.0056996 | 0.0056996 | 0.0 | 0.12 Comm | 0.036377 | 0.036377 | 0.036377 | 0.0 | 0.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.1042 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871624 -2.9705408 -2.9705408 3.9432186 -1.0324789 0.13209993 12.730035 -2.9705408 0 871700 -2.9706026 -2.9706026 -0.17034268 -0.15641154 -0.010586909 -0.34402958 -2.9706026 0 871800 -2.9706042 -2.9706042 -0.038400354 -0.049212 -0.08268947 0.016700408 -2.9706042 0 871900 -2.9706043 -2.9706043 0.013900108 -0.019968897 0.010996233 0.050672988 -2.9706043 0 872000 -2.9706043 -2.9706043 -0.00099051761 0.007654721 0.0079530481 -0.018579322 -2.9706043 0 872100 -2.9706043 -2.9706043 0.0030517924 0.004447784 0.00071408318 0.0039935101 -2.9706043 0 872200 -2.9706043 -2.9706043 -0.00066358133 -0.0018067811 -0.0012046099 0.001020647 -2.9706043 0 872300 -2.9706043 -2.9706043 -0.00016591531 -0.00025548055 0.00037279344 -0.00061505882 -2.9706043 0 872365 -2.9706043 -2.9706043 0.0010567002 0.0017609425 0.00084009435 0.00056906385 -2.9706043 0 Loop time of 4.93758 on 1 procs for 741 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 = -2.97054084661 -2.97060427091 -2.97060427091 Force two-norm initial, final = 0.0181241 2.81661e-06 Force max component initial, final = 0.017529 2.4256e-06 Final line search alpha, max atom move = 1 2.4256e-06 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7879 | 4.7879 | 4.7879 | 0.0 | 96.97 Neigh | 0.0042987 | 0.0042987 | 0.0042987 | 0.0 | 0.09 Comm | 0.037642 | 0.037642 | 0.037642 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1068 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872365 -2.9698596 -2.9698596 2.9632126 -0.81347521 0.074962255 9.6281506 -2.9698596 0 872400 -2.9698944 -2.9698944 0.16319811 0.044520355 -1.2298711 1.674945 -2.9698944 0 872500 -2.9698964 -2.9698964 -0.013821879 -0.012190919 -0.022267527 -0.0070071906 -2.9698964 0 872600 -2.9698964 -2.9698964 -0.00054592489 -0.014616223 -0.028358504 0.041336952 -2.9698964 0 872700 -2.9698964 -2.9698964 0.00067726689 0.00056995025 0.00070157517 0.00076027524 -2.9698964 0 872800 -2.9698964 -2.9698964 -0.00014222753 -0.00046970012 -0.00016611084 0.00020912838 -2.9698964 0 872900 -2.9698964 -2.9698964 -3.5869504e-05 -9.9569693e-05 1.5910122e-05 -2.3948941e-05 -2.9698964 0 872982 -2.9698964 -2.9698964 1.9870263e-06 -1.0759064e-06 1.4967188e-06 5.5402665e-06 -2.9698964 0 Loop time of 4.04598 on 1 procs for 617 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96985959029 -2.96989644629 -2.96989644629 Force two-norm initial, final = 0.0137097 1.11341e-08 Force max component initial, final = 0.0132618 7.63122e-09 Final line search alpha, max atom move = 0.5 3.81561e-09 Iterations, force evaluations = 617 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.922 | 3.922 | 3.922 | 0.0 | 96.93 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 0.10 Comm | 0.030846 | 0.030846 | 0.030846 | 0.0 | 0.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.02 Other | | 0.0884 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872982 -2.9693874 -2.9693874 2.0866921 -0.50101997 0.088306049 6.6727903 -2.9693874 0 873000 -2.9694026 -2.9694026 0.40040151 1.8762164 -0.2263453 -0.44866655 -2.9694026 0 873100 -2.9694053 -2.9694053 0.062945906 0.11457479 0.012561719 0.061701211 -2.9694053 0 873200 -2.9694053 -2.9694053 0.0096883955 -0.0045360724 0.010651389 0.02294987 -2.9694053 0 873300 -2.9694053 -2.9694053 0.0062113009 -0.0041972141 0.018328213 0.0045029035 -2.9694053 0 873400 -2.9694053 -2.9694053 0.00015001322 -0.00018496104 -9.265384e-05 0.00072765453 -2.9694053 0 873500 -2.9694053 -2.9694053 -8.6865989e-05 3.1666233e-05 -0.00012919644 -0.00016306776 -2.9694053 0 873600 -2.9694053 -2.9694053 -1.583055e-06 -4.7490403e-07 -5.464487e-06 1.1902258e-06 -2.9694053 0 873688 -2.9694053 -2.9694053 1.8003905e-10 -2.5352474e-10 7.5312868e-11 7.1832902e-10 -2.9694053 0 Loop time of 4.78268 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96938741832 -2.9694053354 -2.9694053354 Force two-norm initial, final = 0.00949336 2.63925e-11 Force max component initial, final = 0.00919333 5.59926e-12 Final line search alpha, max atom move = 0.5 2.79963e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.637 | 4.637 | 4.637 | 0.0 | 96.95 Neigh | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.04 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 0.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1052 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873688 -2.9691181 -2.9691181 1.0909127 -0.39043612 -0.041988737 3.7051629 -2.9691181 0 873700 -2.969123 -2.969123 -0.38166398 -0.76006826 0.44083196 -0.82575565 -2.969123 0 873800 -2.9691239 -2.9691239 -0.0056306836 -0.04705562 0.0057410079 0.024422561 -2.9691239 0 873900 -2.9691239 -2.9691239 -0.0026536845 -0.0051363566 -0.00059808679 -0.00222661 -2.9691239 0 874000 -2.9691239 -2.9691239 -0.0005312143 -0.0017703403 0.00055072684 -0.00037402949 -2.9691239 0 874048 -2.9691239 -2.9691239 1.241667e-05 8.6199796e-05 -8.1668916e-05 3.2719131e-05 -2.9691239 0 Loop time of 2.41223 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96911812388 -2.96912391169 -2.96912391169 Force two-norm initial, final = 0.0052903 3.09434e-07 Force max component initial, final = 0.0051056 1.18793e-07 Final line search alpha, max atom move = 0.5 5.93964e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3406 | 2.3406 | 2.3406 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 0.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Other | | 0.05298 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874048 -2.9690483 -2.9690483 0.21965396 -0.12392481 -0.14790227 0.93078897 -2.9690483 0 874100 -2.9690487 -2.9690487 0.10155721 0.089466577 0.11745918 0.097745881 -2.9690487 0 874200 -2.9690487 -2.9690487 -0.013974759 -0.018278784 -0.023203547 -0.00044194736 -2.9690487 0 874300 -2.9690487 -2.9690487 -0.00096576007 -0.001213405 -0.0043515053 0.0026676301 -2.9690487 0 874400 -2.9690487 -2.9690487 -0.00018479495 -0.00017988655 -0.0003517023 -2.2796004e-05 -2.9690487 0 874403 -2.9690487 -2.9690487 -1.1459074e-07 -3.8512472e-06 2.3391812e-06 1.1682938e-06 -2.9690487 0 Loop time of 2.31401 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96904829014 -2.96904868815 -2.96904868815 Force two-norm initial, final = 0.00135231 1.5719e-07 Force max component initial, final = 0.00128272 3.10937e-08 Final line search alpha, max atom move = 0.5 1.55468e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2469 | 2.2469 | 2.2469 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 0.73 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.02 Other | | 0.04971 | | | 2.15 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: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874403 -2.9691761 -2.9691761 -0.46162382 0.19169433 0.044092182 -1.620658 -2.9691761 0 874500 -2.9691772 -2.9691772 0.033472194 0.02385749 0.04325037 0.03330872 -2.9691772 0 874600 -2.9691773 -2.9691773 -0.012618298 -0.016578458 -0.023488998 0.0022125614 -2.9691773 0 874700 -2.9691773 -2.9691773 -5.7297298e-07 0.0016120118 -0.00052924658 -0.0010844841 -2.9691773 0 874758 -2.9691773 -2.9691773 -2.3629789e-07 -1.9925865e-07 2.5687687e-07 -7.6651188e-07 -2.9691773 0 Loop time of 2.35106 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96917609881 -2.96917725794 -2.96917725794 Force two-norm initial, final = 0.00231855 9.82969e-08 Force max component initial, final = 0.00223347 1.90747e-08 Final line search alpha, max atom move = 0.5 9.53735e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2807 | 2.2807 | 2.2807 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 0.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Other | | 0.05224 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874758 -2.9695014 -2.9695014 -1.3047874 0.42313266 -0.034878312 -4.3026166 -2.9695014 0 874800 -2.9695088 -2.9695088 -0.18315292 -0.15799544 -0.17585909 -0.21560423 -2.9695088 0 874900 -2.9695093 -2.9695093 0.033027478 0.039452383 0.047263214 0.012366837 -2.9695093 0 875000 -2.9695094 -2.9695094 -0.0054140715 -0.0038998513 -0.003418541 -0.0089238222 -2.9695094 0 875100 -2.9695094 -2.9695094 -0.007965035 -0.006037757 -0.0059463243 -0.011911024 -2.9695094 0 875200 -2.9695094 -2.9695094 -0.0011177116 -0.0021250276 -3.9524697e-05 -0.0011885825 -2.9695094 0 875300 -2.9695094 -2.9695094 -0.00039486946 0.00042373268 -0.0012705754 -0.00033776561 -2.9695094 0 875400 -2.9695094 -2.9695094 -4.2002744e-05 8.8772539e-06 -9.1993041e-05 -4.2892444e-05 -2.9695094 0 875500 -2.9695094 -2.9695094 1.5450139e-05 1.6540963e-05 2.4283964e-05 5.5254895e-06 -2.9695094 0 875600 -2.9695094 -2.9695094 -2.5623573e-06 2.6314421e-06 -7.86932e-06 -2.4491941e-06 -2.9695094 0 875700 -2.9695094 -2.9695094 -4.2586295e-06 -1.0774381e-06 -8.2299824e-06 -3.4684681e-06 -2.9695094 0 875800 -2.9695094 -2.9695094 1.33278e-07 -1.7682278e-07 2.9314936e-07 2.8350743e-07 -2.9695094 0 875900 -2.9695094 -2.9695094 2.4161969e-08 3.3032818e-08 2.2901183e-08 1.6551905e-08 -2.9695094 0 876000 -2.9695094 -2.9695094 -1.0296859e-08 -9.3511149e-09 -1.2638255e-08 -8.9012086e-09 -2.9695094 0 876100 -2.9695094 -2.9695094 5.5643399e-10 2.5980551e-10 5.2186946e-10 8.8762698e-10 -2.9695094 0 876123 -2.9695094 -2.9695094 9.7891339e-10 1.1025382e-09 1.2588085e-09 5.753934e-10 -2.9695094 0 Loop time of 8.9604 on 1 procs for 1365 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 = -2.96950136653 -2.96950936834 -2.96950936834 Force two-norm initial, final = 0.00613221 2.44488e-12 Force max component initial, final = 0.00592931 1.73455e-12 Final line search alpha, max atom move = 1 1.73455e-12 Iterations, force evaluations = 1365 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6944 | 8.6944 | 8.6944 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067948 | 0.067948 | 0.067948 | 0.0 | 0.76 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.02 Other | | 0.1963 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876123 -2.9700314 -2.9700314 -2.124984 0.50533323 -0.063221017 -6.8170643 -2.9700314 0 876200 -2.9700512 -2.9700512 -0.019704347 -0.016072397 -0.27839494 0.23535429 -2.9700512 0 876300 -2.9700521 -2.9700521 -0.25192048 -0.30524051 -0.17957482 -0.2709461 -2.9700521 0 876400 -2.9700522 -2.9700522 -0.002770388 0.010510512 0.0037468199 -0.022568496 -2.9700522 0 876500 -2.9700522 -2.9700522 0.018984025 -0.0030980704 0.018390482 0.041659662 -2.9700522 0 876600 -2.9700522 -2.9700522 0.0033164488 -0.0015823367 0.00022045349 0.011311229 -2.9700522 0 876700 -2.9700522 -2.9700522 2.3167347e-05 1.2573331e-05 -5.05984e-05 0.00010752711 -2.9700522 0 876800 -2.9700522 -2.9700522 2.0466968e-06 -2.3156902e-06 -1.4552128e-05 2.3007909e-05 -2.9700522 0 876830 -2.9700522 -2.9700522 -2.3682384e-08 -8.6413794e-07 7.0401235e-07 8.9078435e-08 -2.9700522 0 Loop time of 4.75252 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97003140644 -2.97005220293 -2.97005220293 Force two-norm initial, final = 0.00970328 1.17446e-08 Force max component initial, final = 0.00939333 3.1e-09 Final line search alpha, max atom move = 0.5 1.55e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.61 | 4.61 | 4.61 | 0.0 | 97.00 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.04 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.02 Other | | 0.1035 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876830 -2.9707744 -2.9707744 -2.9262191 0.74824013 -0.093769848 -9.4331277 -2.9707744 0 876900 -2.9708139 -2.9708139 0.20803022 -0.36679892 0.3833745 0.60751508 -2.9708139 0 877000 -2.9708144 -2.9708144 -0.010116738 -0.026103586 0.00058406746 -0.0048306957 -2.9708144 0 877100 -2.9708144 -2.9708144 -0.011200944 0.0019193064 -0.031488361 -0.0040337778 -2.9708144 0 877200 -2.9708144 -2.9708144 0.00027004756 0.00018394549 0.0003329601 0.00029323709 -2.9708144 0 877300 -2.9708144 -2.9708144 -2.0496365e-05 -6.0538865e-05 -3.2769924e-05 3.1819695e-05 -2.9708144 0 877400 -2.9708144 -2.9708144 -8.2440327e-06 -3.9936993e-06 -3.3549583e-06 -1.7383441e-05 -2.9708144 0 877500 -2.9708144 -2.9708144 2.9027486e-07 9.9970262e-08 6.2261145e-07 1.4824287e-07 -2.9708144 0 877535 -2.9708144 -2.9708144 2.1067581e-09 5.0714845e-09 -2.0507234e-08 2.1756024e-08 -2.9708144 0 Loop time of 4.81814 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97077437635 -2.97081441913 -2.97081441913 Force two-norm initial, final = 0.0134248 4.57538e-11 Force max component initial, final = 0.0129956 2.99722e-11 Final line search alpha, max atom move = 0.5 1.49861e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6749 | 4.6749 | 4.6749 | 0.0 | 97.03 Neigh | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.04 Comm | 0.036274 | 0.036274 | 0.036274 | 0.0 | 0.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.1042 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877535 -2.9717404 -2.9717404 -3.7672301 0.81278519 -0.16101833 -11.953457 -2.9717404 0 877600 -2.9718037 -2.9718037 0.35399674 0.26786 0.55926967 0.23486056 -2.9718037 0 877700 -2.971806 -2.971806 -0.034738642 -0.048985737 -0.21457247 0.15934228 -2.971806 0 877800 -2.971806 -2.971806 -0.021864273 -0.017182851 -0.027125608 -0.02128436 -2.971806 0 877900 -2.971806 -2.971806 0.00059319089 0.012550167 0.017474157 -0.028244752 -2.971806 0 878000 -2.971806 -2.971806 0.00053735217 0.00092613495 0.00081487532 -0.00012895376 -2.971806 0 878100 -2.971806 -2.971806 1.2581699e-05 1.8457651e-05 1.2237395e-05 7.0500489e-06 -2.971806 0 878200 -2.971806 -2.971806 1.4143887e-06 1.3522285e-06 5.5019141e-07 2.3407461e-06 -2.971806 0 878246 -2.971806 -2.971806 6.1774442e-10 -8.8834495e-09 -1.3163327e-08 2.390001e-08 -2.971806 0 Loop time of 4.70053 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97174036004 -2.97180604673 -2.97180604673 Force two-norm initial, final = 0.0170007 8.87943e-11 Force max component initial, final = 0.0164636 3.29174e-11 Final line search alpha, max atom move = 0.5 1.64587e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5593 | 4.5593 | 4.5593 | 0.0 | 97.00 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.04 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.76 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878246 -2.9729426 -2.9729426 -4.4885329 0.94611601 -0.019444695 -14.39227 -2.9729426 0 878300 -2.9730382 -2.9730382 0.12705732 0.2882834 -0.067654588 0.16054314 -2.9730382 0 878400 -2.9730402 -2.9730402 0.053783669 0.10906192 0.0054437929 0.046845292 -2.9730402 0 878500 -2.9730403 -2.9730403 -0.028578877 0.024010776 -0.018108906 -0.091638502 -2.9730403 0 878600 -2.9730403 -2.9730403 2.8588451e-05 -6.6322856e-05 3.7737806e-05 0.0001143504 -2.9730403 0 878700 -2.9730403 -2.9730403 -9.1330359e-05 -0.00038514513 0.00032974828 -0.00021859423 -2.9730403 0 878800 -2.9730403 -2.9730403 -0.00028702208 -0.00030936479 -0.00033727242 -0.00021442903 -2.9730403 0 878827 -2.9730403 -2.9730403 0.00012705657 0.0002709002 2.5367789e-05 8.4901715e-05 -2.9730403 0 Loop time of 3.87019 on 1 procs for 581 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 = -2.97294257244 -2.97304033371 -2.97304033371 Force two-norm initial, final = 0.0204691 4.02235e-07 Force max component initial, final = 0.0198161 3.72827e-07 Final line search alpha, max atom move = 1 3.72827e-07 Iterations, force evaluations = 581 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.754 | 3.754 | 3.754 | 0.0 | 97.00 Neigh | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.05 Comm | 0.029156 | 0.029156 | 0.029156 | 0.0 | 0.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.02 Other | | 0.08457 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878827 -2.9743946 -2.9743946 -5.3223796 0.87962502 -0.037675761 -16.809088 -2.9743946 0 878900 -2.9745296 -2.9745296 0.3644179 0.68146847 -0.026797596 0.43858282 -2.9745296 0 879000 -2.9745306 -2.9745306 -0.0046317839 0.010612159 0.013286647 -0.037794157 -2.9745306 0 879100 -2.9745307 -2.9745307 -0.018279423 -0.050216766 -0.022652656 0.018031152 -2.9745307 0 879200 -2.9745307 -2.9745307 0.014030317 0.015931189 0.020614636 0.0055451247 -2.9745307 0 879300 -2.9745307 -2.9745307 0.0011874329 0.0020192803 0.0017880969 -0.00024507844 -2.9745307 0 879400 -2.9745307 -2.9745307 0.00027443411 0.00050755629 0.00042835545 -0.00011260941 -2.9745307 0 879474 -2.9745307 -2.9745307 0.00043746253 0.00016257279 0.00033503545 0.00081477936 -2.9745307 0 Loop time of 4.35719 on 1 procs for 647 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 = -2.97439460993 -2.97453067523 -2.97453067523 Force two-norm initial, final = 0.0238926 1.24457e-06 Force max component initial, final = 0.0231345 1.12139e-06 Final line search alpha, max atom move = 1 1.12139e-06 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2248 | 4.2248 | 4.2248 | 0.0 | 96.96 Neigh | 0.0037768 | 0.0037768 | 0.0037768 | 0.0 | 0.09 Comm | 0.033322 | 0.033322 | 0.033322 | 0.0 | 0.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.02 Other | | 0.09452 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879474 -2.9761049 -2.9761049 -6.1593916 0.65675126 -0.016728738 -19.118197 -2.9761049 0 879500 -2.9762706 -2.9762706 0.98735513 1.2026776 1.0938219 0.66556583 -2.9762706 0 879600 -2.9762839 -2.9762839 0.020132175 0.1746761 -0.033701206 -0.080578371 -2.9762839 0 879700 -2.9762848 -2.9762848 -0.1317256 0.082898573 -0.24372971 -0.23434567 -2.9762848 0 879800 -2.9762849 -2.9762849 0.0081440738 0.010800185 -0.0076131646 0.0212452 -2.9762849 0 879900 -2.9762849 -2.9762849 -0.0050846668 0.00069133741 -0.014180512 -0.0017648254 -2.9762849 0 880000 -2.9762849 -2.9762849 -0.00040639588 0.00013847213 -0.00068613528 -0.00067152449 -2.9762849 0 880100 -2.9762849 -2.9762849 7.3998134e-06 2.8924018e-06 1.6101475e-05 3.2055633e-06 -2.9762849 0 880178 -2.9762849 -2.9762849 -2.6110553e-07 -1.4317575e-07 -6.8189286e-08 -5.7195155e-07 -2.9762849 0 Loop time of 4.64298 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97610486741 -2.97628491971 -2.97628491971 Force two-norm initial, final = 0.0271597 1.00697e-09 Force max component initial, final = 0.0263004 7.86829e-10 Final line search alpha, max atom move = 0.5 3.93415e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5043 | 4.5043 | 4.5043 | 0.0 | 97.01 Neigh | 0.003571 | 0.003571 | 0.003571 | 0.0 | 0.08 Comm | 0.035118 | 0.035118 | 0.035118 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.09909 | | | 2.13 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: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880178 -2.9780748 -2.9780748 -6.9169448 0.3347759 0.086543159 -21.172154 -2.9780748 0 880200 -2.9782754 -2.9782754 -2.1649452 1.6343462 -3.7346689 -4.3945129 -2.9782754 0 880300 -2.9782999 -2.9782999 -0.56963519 -0.66108079 -0.90571576 -0.14210902 -2.9782999 0 880400 -2.9783009 -2.9783009 -0.14934955 -0.13779537 -0.19054895 -0.11970434 -2.9783009 0 880500 -2.9783014 -2.9783014 -0.21227238 -0.17805306 -0.35718972 -0.10157437 -2.9783014 0 880600 -2.9783016 -2.9783016 0.0052492767 0.00394607 0.0023373788 0.0094643812 -2.9783016 0 880700 -2.9783016 -2.9783016 0.0010062178 -7.8113019e-06 -0.0010914976 0.0041179622 -2.9783016 0 880800 -2.9783016 -2.9783016 2.9447802e-05 1.5165464e-05 4.4370013e-06 6.8740941e-05 -2.9783016 0 880900 -2.9783016 -2.9783016 1.2402196e-08 -1.63595e-06 4.8342566e-07 1.1897309e-06 -2.9783016 0 880908 -2.9783016 -2.9783016 -1.3721169e-08 -3.7330475e-07 1.8372798e-07 1.4841327e-07 -2.9783016 0 Loop time of 4.89317 on 1 procs for 730 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97807478453 -2.97830164331 -2.97830164331 Force two-norm initial, final = 0.0300738 1.08365e-09 Force max component initial, final = 0.0291108 5.12934e-10 Final line search alpha, max atom move = 0.5 2.56467e-10 Iterations, force evaluations = 730 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7424 | 4.7424 | 4.7424 | 0.0 | 96.92 Neigh | 0.0072932 | 0.0072932 | 0.0072932 | 0.0 | 0.15 Comm | 0.037108 | 0.037108 | 0.037108 | 0.0 | 0.76 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1054 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880908 -2.9802893 -2.9802893 -7.6107918 -0.23095313 0.24104733 -22.84247 -2.9802893 0 881000 -2.9805545 -2.9805545 0.38920372 0.58227796 0.78256295 -0.19722976 -2.9805545 0 881100 -2.9805587 -2.9805587 0.1000323 0.036333051 0.16111288 0.10265096 -2.9805587 0 881200 -2.9805588 -2.9805588 0.04969987 0.022926404 0.054162618 0.072010588 -2.9805588 0 881300 -2.9805589 -2.9805589 0.039734016 0.036987665 0.028002934 0.05421145 -2.9805589 0 881400 -2.9805589 -2.9805589 0.00038240882 -0.00062005447 -0.0017915121 0.003558793 -2.9805589 0 881493 -2.9805589 -2.9805589 -1.8852461e-05 -1.8167236e-05 -1.7936767e-05 -2.0453381e-05 -2.9805589 0 Loop time of 3.91095 on 1 procs for 585 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98028926476 -2.98055887044 -2.98055887044 Force two-norm initial, final = 0.0324559 4.88516e-08 Force max component initial, final = 0.0313892 2.81074e-08 Final line search alpha, max atom move = 1 2.81074e-08 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7897 | 3.7897 | 3.7897 | 0.0 | 96.90 Neigh | 0.0061088 | 0.0061088 | 0.0061088 | 0.0 | 0.16 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 0.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.08463 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881493 -2.9826913 -2.9826913 -7.9610681 -0.90861992 0.66977587 -23.64436 -2.9826913 0 881500 -2.9828946 -2.9828946 -0.53174174 -6.1429443 -2.6633651 7.2110841 -2.9828946 0 881600 -2.9829873 -2.9829873 -0.73942798 -0.76046454 -1.5469125 0.08909313 -2.9829873 0 881700 -2.9829886 -2.9829886 0.10319288 0.21201696 0.12839246 -0.030830781 -2.9829886 0 881800 -2.9829889 -2.9829889 -0.04520489 -0.021036455 -0.027795845 -0.08678237 -2.9829889 0 881900 -2.9829889 -2.9829889 0.016238525 -0.015457013 0.026764539 0.037408048 -2.9829889 0 882000 -2.9829889 -2.9829889 -0.0025164929 -0.0020857143 -0.0016321 -0.0038316643 -2.9829889 0 882033 -2.9829889 -2.9829889 -2.129502e-05 -3.0978136e-05 -7.0794853e-05 3.7887929e-05 -2.9829889 0 Loop time of 3.62675 on 1 procs for 540 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98269128442 -2.98298890919 -2.98298890919 Force two-norm initial, final = 0.0336521 1.93928e-07 Force max component initial, final = 0.032471 9.71671e-08 Final line search alpha, max atom move = 0.5 4.85835e-08 Iterations, force evaluations = 540 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5121 | 3.5121 | 3.5121 | 0.0 | 96.84 Neigh | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 0.21 Comm | 0.028103 | 0.028103 | 0.028103 | 0.0 | 0.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.02 Other | | 0.07813 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882033 -2.9851654 -2.9851654 -8.0183733 -1.8814925 1.1795763 -23.353204 -2.9851654 0 882100 -2.9854548 -2.9854548 0.019155134 -0.21300103 -0.14807684 0.41854327 -2.9854548 0 882200 -2.9854631 -2.9854631 0.076671038 0.044005278 0.0036014607 0.18240638 -2.9854631 0 882300 -2.9854631 -2.9854631 0.0010295505 0.0038173309 0.0020386225 -0.0027673018 -2.9854631 0 882400 -2.9854631 -2.9854631 -8.5409236e-05 0.00021294002 -9.0096587e-05 -0.00037907114 -2.9854631 0 882474 -2.9854631 -2.9854631 1.6116629e-05 3.9540648e-05 5.5618853e-06 3.2473549e-06 -2.9854631 0 Loop time of 2.95275 on 1 procs for 441 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 = -2.98516542497 -2.98546314309 -2.98546314309 Force two-norm initial, final = 0.0333614 7.05837e-08 Force max component initial, final = 0.0320511 5.42285e-08 Final line search alpha, max atom move = 1 5.42285e-08 Iterations, force evaluations = 441 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8571 | 2.8571 | 2.8571 | 0.0 | 96.76 Neigh | 0.0084527 | 0.0084527 | 0.0084527 | 0.0 | 0.29 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.02 Other | | 0.06403 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 882474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882474 -2.9875161 -2.9875161 -7.5242257 -3.0498031 1.8689427 -21.391817 -2.9875161 0 882500 -2.9877266 -2.9877266 -2.2921855 -2.2259442 -2.1123164 -2.5382959 -2.9877266 0 882600 -2.9877591 -2.9877591 -1.0476021 -0.86518617 -1.1369093 -1.1407108 -2.9877591 0 882700 -2.9877652 -2.9877652 -0.20582789 -0.062779633 -0.14976585 -0.40493818 -2.9877652 0 882800 -2.9877659 -2.9877659 0.032653184 0.16130264 -0.017187538 -0.046155554 -2.9877659 0 882900 -2.987766 -2.987766 -0.0094636184 -0.011162722 -0.017961883 0.00073374948 -2.987766 0 883000 -2.987766 -2.987766 -0.0013283594 -0.0015222304 0.00084488087 -0.0033077287 -2.987766 0 883100 -2.987766 -2.987766 -0.00029405996 0.00029882205 -0.00048961673 -0.00069138521 -2.987766 0 883200 -2.987766 -2.987766 1.4565945e-05 3.7432023e-05 4.602166e-06 1.6636458e-06 -2.987766 0 Loop time of 4.88312 on 1 procs for 726 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98751605402 -2.98776598169 -2.98776598169 Force two-norm initial, final = 0.0308381 1.73167e-07 Force max component initial, final = 0.0293414 5.13119e-08 Final line search alpha, max atom move = 0.5 2.5656e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7309 | 4.7309 | 4.7309 | 0.0 | 96.88 Neigh | 0.0075052 | 0.0075052 | 0.0075052 | 0.0 | 0.15 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.1067 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 883200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883200 -2.9894563 -2.9894563 -6.2676885 -4.3149523 2.8584328 -17.346546 -2.9894563 0 883300 -2.989611 -2.989611 -0.049037315 0.56671751 -0.54486899 -0.16896046 -2.989611 0 883400 -2.9896167 -2.9896167 0.16428949 0.01205658 0.28102074 0.19979115 -2.9896167 0 883500 -2.9896171 -2.9896171 0.052112127 0.095893279 0.11183953 -0.051396422 -2.9896171 0 883600 -2.9896172 -2.9896172 -0.061293922 -0.040604434 -0.12071172 -0.022565616 -2.9896172 0 883700 -2.9896172 -2.9896172 -0.0022846636 0.010297906 -0.014940731 -0.0022111654 -2.9896172 0 883800 -2.9896172 -2.9896172 -8.2334252e-05 0.00020369016 -2.140654e-05 -0.00042928637 -2.9896172 0 883849 -2.9896172 -2.9896172 8.6476899e-06 5.8150992e-06 2.2779859e-05 -2.6518884e-06 -2.9896172 0 Loop time of 4.35061 on 1 procs for 649 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 = -2.98945627729 -2.98961720843 -2.98961720843 Force two-norm initial, final = 0.0256803 3.32739e-08 Force max component initial, final = 0.0237803 3.12118e-08 Final line search alpha, max atom move = 1 3.12118e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2156 | 4.2156 | 4.2156 | 0.0 | 96.90 Neigh | 0.006952 | 0.006952 | 0.006952 | 0.0 | 0.16 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 0.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.09402 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883849 -2.990695 -2.990695 -4.0640551 -5.400397 4.1085973 -10.900366 -2.990695 0 883900 -2.9907518 -2.9907518 -0.47941753 -0.96885849 -0.14212788 -0.32726622 -2.9907518 0 884000 -2.9907568 -2.9907568 0.048366362 -0.17458243 0.38135646 -0.061674939 -2.9907568 0 884100 -2.9907577 -2.9907577 -0.13289242 -0.16780705 0.0025260125 -0.23339624 -2.9907577 0 884200 -2.9907578 -2.9907578 -0.016761791 -0.028263563 -0.010585108 -0.011436703 -2.9907578 0 884300 -2.9907578 -2.9907578 0.0024579873 0.018948725 -0.017311231 0.0057364675 -2.9907578 0 884400 -2.9907578 -2.9907578 -0.0022087854 -0.010209039 0.0047374005 -0.0011547176 -2.9907578 0 884500 -2.9907578 -2.9907578 -0.00067441224 -0.00076848408 -0.00090635401 -0.00034839862 -2.9907578 0 884600 -2.9907578 -2.9907578 -3.4753904e-05 -2.2079286e-05 -1.7413473e-05 -6.4768955e-05 -2.9907578 0 884700 -2.9907578 -2.9907578 -5.0851886e-08 -7.4546047e-08 -1.2282148e-07 4.4811867e-08 -2.9907578 0 884757 -2.9907578 -2.9907578 -2.4028768e-08 1.665068e-09 -2.8738203e-08 -4.5013168e-08 -2.9907578 0 Loop time of 6.15491 on 1 procs for 908 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 = -2.99069504011 -2.99075779887 -2.99075779887 Force two-norm initial, final = 0.0180814 7.36953e-11 Force max component initial, final = 0.0149371 6.16875e-11 Final line search alpha, max atom move = 1 6.16875e-11 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9693 | 5.9693 | 5.9693 | 0.0 | 96.98 Neigh | 0.0060687 | 0.0060687 | 0.0060687 | 0.0 | 0.10 Comm | 0.046694 | 0.046694 | 0.046694 | 0.0 | 0.76 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.02 Other | | 0.1317 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884757 -2.9910776 -2.9910776 -1.294265 -5.9601524 5.288056 -3.2106986 -2.9910776 0 884800 -2.9910843 -2.9910843 -0.056064524 -0.12147552 -0.10052465 0.053806593 -2.9910843 0 884900 -2.9910845 -2.9910845 -0.00019063195 -1.9232619e-05 0.0012659901 -0.0018186534 -2.9910845 0 885000 -2.9910845 -2.9910845 0.00017985784 -0.00037285937 0.00023802556 0.00067440732 -2.9910845 0 885100 -2.9910845 -2.9910845 -7.7866336e-05 -7.9229806e-05 -5.0721076e-05 -0.00010364813 -2.9910845 0 885112 -2.9910845 -2.9910845 -6.9665745e-09 2.9120501e-08 -9.5091181e-08 4.5070957e-08 -2.9910845 0 Loop time of 2.3927 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99107761054 -2.99108450528 -2.99108450528 Force two-norm initial, final = 0.0118312 9.18466e-09 Force max component initial, final = 0.00816531 2.21008e-09 Final line search alpha, max atom move = 0.5 1.10504e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017423 | 0.017423 | 0.017423 | 0.0 | 0.73 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Other | | 0.05108 | | | 2.13 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885112 -2.9906948 -2.9906948 1.492263 -5.5276991 6.0843742 3.920114 -2.9906948 0 885200 -2.990704 -2.990704 -0.0034544539 -0.028946572 0.059727532 -0.041144322 -2.990704 0 885300 -2.9907041 -2.9907041 -0.0026978293 0.0013374699 -0.00119103 -0.0082399276 -2.9907041 0 885400 -2.9907041 -2.9907041 0.0030209239 0.0045652617 -0.0015018241 0.005999334 -2.9907041 0 885467 -2.9907041 -2.9907041 -3.6540916e-07 -2.5357573e-06 5.9445731e-06 -4.5050433e-06 -2.9907041 0 Loop time of 2.37417 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99069476292 -2.99070408288 -2.99070408288 Force two-norm initial, final = 0.0125675 5.38165e-07 Force max component initial, final = 0.00833487 1.14594e-07 Final line search alpha, max atom move = 0.5 5.72972e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3043 | 2.3043 | 2.3043 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 0.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Other | | 0.05171 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885467 -2.9898256 -2.9898256 3.3399378 -4.8990303 6.0490825 8.8697612 -2.9898256 0 885500 -2.9898589 -2.9898589 0.62810609 0.72948478 0.25083425 0.90399923 -2.9898589 0 885600 -2.9898622 -2.9898622 -0.21090053 -0.058908265 0.10085959 -0.6746529 -2.9898622 0 885700 -2.9898627 -2.9898627 -0.01044383 0.0086426817 -0.055934738 0.015960567 -2.9898627 0 885800 -2.9898627 -2.9898627 0.016006101 0.009929399 0.026801976 0.011286928 -2.9898627 0 885900 -2.9898627 -2.9898627 0.012944461 0.02549839 0.00092002317 0.012414969 -2.9898627 0 886000 -2.9898627 -2.9898627 0.0017163801 0.0032923262 0.00010192078 0.0017548932 -2.9898627 0 886100 -2.9898627 -2.9898627 0.0002437341 0.00045744038 -2.6147559e-06 0.00027637666 -2.9898627 0 886171 -2.9898627 -2.9898627 6.389871e-06 1.8865345e-05 -1.0806142e-05 1.1110411e-05 -2.9898627 0 Loop time of 4.79878 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98982560342 -2.98986272817 -2.98986272817 Force two-norm initial, final = 0.0165162 4.72578e-08 Force max component initial, final = 0.0121515 2.58563e-08 Final line search alpha, max atom move = 0.5 1.29282e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6526 | 4.6526 | 4.6526 | 0.0 | 96.95 Neigh | 0.0046911 | 0.0046911 | 0.0046911 | 0.0 | 0.10 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.02 Other | | 0.1047 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886171 -2.9887652 -2.9887652 4.0772178 -4.2671188 5.5834795 10.915293 -2.9887652 0 886200 -2.9888143 -2.9888143 0.5862584 1.3477897 -0.83912525 1.2501108 -2.9888143 0 886300 -2.9888202 -2.9888202 -0.052143319 -0.068160167 -0.15032722 0.062057426 -2.9888202 0 886400 -2.9888204 -2.9888204 -0.016252931 -0.011630041 -0.022231168 -0.014897584 -2.9888204 0 886500 -2.9888204 -2.9888204 0.0046068443 -0.00064810328 0.01368913 0.00077950621 -2.9888204 0 886600 -2.9888204 -2.9888204 0.0048843047 0.0032812291 0.0069650684 0.0044066166 -2.9888204 0 886700 -2.9888204 -2.9888204 -0.00091493006 -0.00097662575 0.00055028722 -0.0023184516 -2.9888204 0 886800 -2.9888204 -2.9888204 9.8431841e-06 -4.937362e-05 -8.4849523e-05 0.00016375269 -2.9888204 0 886882 -2.9888204 -2.9888204 1.5001959e-06 2.1154906e-05 -1.030676e-05 -6.3475584e-06 -2.9888204 0 Loop time of 4.72541 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98876517958 -2.98882041102 -2.98882041102 Force two-norm initial, final = 0.0182803 9.99974e-08 Force max component initial, final = 0.0149567 2.89997e-08 Final line search alpha, max atom move = 0.5 1.44998e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5817 | 4.5817 | 4.5817 | 0.0 | 96.96 Neigh | 0.0035918 | 0.0035918 | 0.0035918 | 0.0 | 0.08 Comm | 0.035528 | 0.035528 | 0.035528 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.02 Other | | 0.1037 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886882 -2.9877191 -2.9877191 4.1299852 -3.4417268 4.8649772 10.966705 -2.9877191 0 886900 -2.9877662 -2.9877662 -0.065599374 -0.14194076 0.99721859 -1.0520759 -2.9877662 0 887000 -2.9877744 -2.9877744 0.17622559 0.26744567 0.045789662 0.21544143 -2.9877744 0 887100 -2.9877745 -2.9877745 0.020869001 0.0058390089 0.021355791 0.035412202 -2.9877745 0 887200 -2.9877745 -2.9877745 0.0014850701 -0.0014674022 -0.0013197463 0.0072423587 -2.9877745 0 887300 -2.9877745 -2.9877745 0.00024102894 -0.00035998715 0.0004913123 0.00059176168 -2.9877745 0 887400 -2.9877745 -2.9877745 1.3658587e-05 1.6633315e-05 2.1566273e-05 2.7761737e-06 -2.9877745 0 887500 -2.9877745 -2.9877745 1.5746611e-08 2.669463e-08 -5.1275127e-09 2.5672716e-08 -2.9877745 0 887595 -2.9877745 -2.9877745 -1.5920888e-10 3.0021021e-10 7.243097e-10 -1.5021466e-09 -2.9877745 0 Loop time of 4.89099 on 1 procs for 713 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98771912724 -2.98777447723 -2.98777447723 Force two-norm initial, final = 0.0176231 2.91477e-12 Force max component initial, final = 0.0150306 2.05869e-12 Final line search alpha, max atom move = 0.5 1.02935e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7441 | 4.7441 | 4.7441 | 0.0 | 97.00 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.07 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.02 Other | | 0.1055 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887595 -2.9868095 -2.9868095 3.5711935 -2.7098766 3.8061592 9.6172978 -2.9868095 0 887600 -2.9868372 -2.9868372 -4.5812789 -5.9698584 0.89329202 -8.6672702 -2.9868372 0 887700 -2.9868522 -2.9868522 -0.15582811 -0.084181634 -0.15691244 -0.22639027 -2.9868522 0 887800 -2.9868523 -2.9868523 -0.0040083773 -0.0086783261 -0.018812115 0.015465309 -2.9868523 0 887900 -2.9868523 -2.9868523 0.00074056886 0.00024194689 0.001718256 0.0002615037 -2.9868523 0 887969 -2.9868523 -2.9868523 0.00041840806 0.0005017547 0.00062151031 0.00013195918 -2.9868523 0 Loop time of 2.46505 on 1 procs for 374 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 = -2.98680946368 -2.98685229713 -2.98685229713 Force two-norm initial, final = 0.0151219 1.16892e-06 Force max component initial, final = 0.0131843 8.52163e-07 Final line search alpha, max atom move = 1 8.52163e-07 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 96.89 Neigh | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 0.17 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 0.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Other | | 0.05322 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52240 ave 52240 max 52240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52240 Ave neighs/atom = 450.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887969 -2.9861026 -2.9861026 2.926227 -1.83777 2.950826 7.6656251 -2.9861026 0 888000 -2.986128 -2.986128 0.027447915 0.024681014 0.029878171 0.02778456 -2.986128 0 888100 -2.9861293 -2.9861293 -0.0035210012 0.01801327 -0.032206196 0.0036299214 -2.9861293 0 888200 -2.9861293 -2.9861293 -0.0057993735 0.013580474 -0.016398352 -0.014580243 -2.9861293 0 888300 -2.9861293 -2.9861293 -0.00011947945 3.5781137e-05 -0.00019991417 -0.00019430531 -2.9861293 0 888324 -2.9861293 -2.9861293 -1.0126192e-07 -1.5902508e-07 1.1156314e-08 -1.5591701e-07 -2.9861293 0 Loop time of 2.34119 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98610262688 -2.98612931041 -2.98612931041 Force two-norm initial, final = 0.0119017 2.2184e-08 Force max component initial, final = 0.010511 5.13944e-09 Final line search alpha, max atom move = 0.5 2.56972e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2672 | 2.2672 | 2.2672 | 0.0 | 96.84 Neigh | 0.0043309 | 0.0043309 | 0.0043309 | 0.0 | 0.18 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Other | | 0.05127 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888324 -2.985634 -2.985634 1.8842188 -1.2010651 1.7967932 5.0569283 -2.985634 0 888400 -2.9856458 -2.9856458 -0.022683539 0.065599989 -0.021935342 -0.11171526 -2.9856458 0 888500 -2.9856459 -2.9856459 -0.0059650836 -0.018437632 -0.024330247 0.024872628 -2.9856459 0 888600 -2.9856459 -2.9856459 -0.00059468301 0.0015000977 9.9032898e-05 -0.0033831796 -2.9856459 0 888700 -2.9856459 -2.9856459 -0.00060138747 0.00016153316 -0.00089329385 -0.0010724017 -2.9856459 0 888800 -2.9856459 -2.9856459 -1.8229829e-05 -7.1327504e-05 -0.00011188007 0.00012851808 -2.9856459 0 888900 -2.9856459 -2.9856459 -9.6659743e-05 -0.00014162878 -0.00018451079 3.6160342e-05 -2.9856459 0 889000 -2.9856459 -2.9856459 -9.3880528e-06 -1.5426153e-05 -1.1246523e-05 -1.4914828e-06 -2.9856459 0 889035 -2.9856459 -2.9856459 -6.1692728e-09 2.6237195e-06 8.7936517e-06 -1.1435879e-05 -2.9856459 0 Loop time of 4.80761 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98563402214 -2.98564590923 -2.98564590923 Force two-norm initial, final = 0.00778503 2.03395e-08 Force max component initial, final = 0.00693524 1.56833e-08 Final line search alpha, max atom move = 0.5 7.84164e-09 Iterations, force evaluations = 711 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6662 | 4.6662 | 4.6662 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 0.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1047 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889035 -2.9854179 -2.9854179 0.85131115 -0.60729505 0.81630578 2.3449227 -2.9854179 0 889100 -2.9854203 -2.9854203 0.016400343 -0.11860629 0.24222551 -0.074418193 -2.9854203 0 889200 -2.9854205 -2.9854205 0.008518286 0.023218352 -0.038180077 0.040516583 -2.9854205 0 889300 -2.9854205 -2.9854205 -0.0025421494 -0.00093203143 0.0026745048 -0.0093689217 -2.9854205 0 889400 -2.9854205 -2.9854205 -0.0071401084 -0.0072698122 -0.0069240968 -0.0072264161 -2.9854205 0 889500 -2.9854205 -2.9854205 -0.0013059878 -0.0013220168 -0.0013301688 -0.0012657778 -2.9854205 0 889600 -2.9854205 -2.9854205 -0.0016725618 -0.0017081219 -0.0017716512 -0.0015379122 -2.9854205 0 889700 -2.9854205 -2.9854205 -2.7799538e-05 -3.0867876e-05 -2.8854299e-05 -2.367644e-05 -2.9854205 0 889800 -2.9854205 -2.9854205 -2.217812e-05 -5.7450709e-05 -4.3114329e-06 -4.772218e-06 -2.9854205 0 889900 -2.9854205 -2.9854205 -1.5828153e-06 -1.693815e-06 -3.6185686e-06 5.6393769e-07 -2.9854205 0 890000 -2.9854205 -2.9854205 -1.2722852e-08 7.2258938e-09 -4.3649913e-08 -1.7445364e-09 -2.9854205 0 890090 -2.9854205 -2.9854205 1.5404754e-09 7.5103414e-10 2.5459454e-09 1.3244468e-09 -2.9854205 0 Loop time of 7.03677 on 1 procs for 1055 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98541787076 -2.98542048065 -2.98542048065 Force two-norm initial, final = 0.0036192 6.771e-12 Force max component initial, final = 0.00321628 3.49216e-12 Final line search alpha, max atom move = 0.5 1.74608e-12 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8314 | 6.8314 | 6.8314 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 0.74 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.02 Other | | 0.1522 | | | 2.16 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: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890090 -2.9854603 -2.9854603 -0.17402453 0.019271303 -0.14281387 -0.39853101 -2.9854603 0 890100 -2.9854603 -2.9854603 0.022138088 0.069629891 0.011197821 -0.014413449 -2.9854603 0 890200 -2.9854603 -2.9854603 -0.00053501611 -0.0003519743 0.0012148712 -0.0024679452 -2.9854603 0 890300 -2.9854603 -2.9854603 -3.0066759e-05 -2.054222e-05 -2.3077683e-05 -4.6580375e-05 -2.9854603 0 890400 -2.9854603 -2.9854603 -1.7339615e-07 -1.0479728e-07 -3.4079006e-07 -7.4601121e-08 -2.9854603 0 890445 -2.9854603 -2.9854603 -1.0177512e-11 -4.5667273e-09 -6.302956e-11 4.5992243e-09 -2.9854603 0 Loop time of 2.39876 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98546026458 -2.98546033216 -2.98546033216 Force two-norm initial, final = 0.000597575 6.12298e-11 Force max component initial, final = 0.000546652 1.6653e-11 Final line search alpha, max atom move = 0.5 8.3265e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3276 | 2.3276 | 2.3276 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.75 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Other | | 0.05266 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890445 -2.9857598 -2.9857598 -1.1160611 0.75268627 -1.0615511 -3.0393184 -2.9857598 0 890500 -2.9857642 -2.9857642 0.055034768 -0.00039577518 0.091094489 0.074405589 -2.9857642 0 890600 -2.9857642 -2.9857642 0.0044180234 0.007962005 0.004201325 0.0010907401 -2.9857642 0 890700 -2.9857642 -2.9857642 3.3794922e-05 3.2735951e-05 -2.3782571e-05 9.2431387e-05 -2.9857642 0 890800 -2.9857642 -2.9857642 4.0497741e-08 -3.5834993e-07 -1.0280521e-08 4.9012367e-07 -2.9857642 0 890900 -2.9857642 -2.9857642 -2.7641701e-07 -4.2315497e-07 7.0206502e-07 -1.1081611e-06 -2.9857642 0 890971 -2.9857642 -2.9857642 -8.699827e-09 -1.1371489e-08 -7.2980787e-09 -7.429913e-09 -2.9857642 0 Loop time of 3.47109 on 1 procs for 526 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 = -2.98575981791 -2.98576423373 -2.98576423373 Force two-norm initial, final = 0.00467649 2.66465e-11 Force max component initial, final = 0.00416889 1.55963e-11 Final line search alpha, max atom move = 1 1.55963e-11 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3688 | 3.3688 | 3.3688 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 0.76 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.02 Other | | 0.07527 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890971 -2.9863097 -2.9863097 -2.0504751 1.3649265 -1.9714315 -5.5449202 -2.9863097 0 891000 -2.9863239 -2.9863239 0.14175986 0.31224541 -0.1121504 0.22518456 -2.9863239 0 891100 -2.9863246 -2.9863246 0.010980554 0.0079712533 0.026658199 -0.0016877908 -2.9863246 0 891200 -2.9863246 -2.9863246 -0.0024855416 0.0033812133 -0.0030689282 -0.00776891 -2.9863246 0 891300 -2.9863246 -2.9863246 -0.0032176045 -0.0059626808 -0.0028510283 -0.00083910448 -2.9863246 0 891330 -2.9863246 -2.9863246 -1.094851e-06 1.2423644e-05 -6.0457671e-05 4.4749473e-05 -2.9863246 0 Loop time of 2.31362 on 1 procs for 359 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98630973745 -2.9863246496 -2.9863246496 Force two-norm initial, final = 0.00854397 4.25195e-07 Force max component initial, final = 0.00760515 8.29117e-08 Final line search alpha, max atom move = 0.5 4.14558e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2436 | 2.2436 | 2.2436 | 0.0 | 96.97 Neigh | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.08 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.02 Other | | 0.05016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 891330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891330 -2.9870861 -2.9870861 -2.8299113 1.9840707 -2.8315771 -7.6422275 -2.9870861 0 891400 -2.9871142 -2.9871142 -0.71319103 -0.46278815 -0.54666373 -1.1301212 -2.9871142 0 891500 -2.9871154 -2.9871154 -0.081029687 -0.13525125 -0.074971154 -0.032866657 -2.9871154 0 891600 -2.9871154 -2.9871154 0.0027645358 0.0054527426 0.004835738 -0.0019948732 -2.9871154 0 891700 -2.9871154 -2.9871154 0.0038518836 0.0062942014 0.00061981157 0.0046416379 -2.9871154 0 891800 -2.9871154 -2.9871154 7.2805629e-05 0.00015749668 0.0010632022 -0.001002282 -2.9871154 0 891900 -2.9871154 -2.9871154 0.00020441704 0.00045150589 -0.00043668159 0.00059842681 -2.9871154 0 892000 -2.9871154 -2.9871154 -6.2584826e-05 -8.0370684e-05 -3.1102473e-05 -7.6281322e-05 -2.9871154 0 892036 -2.9871154 -2.9871154 4.2557237e-10 -1.5853367e-07 3.6823777e-07 -2.0842739e-07 -2.9871154 0 Loop time of 4.80532 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98708606886 -2.98711540098 -2.98711540098 Force two-norm initial, final = 0.0118662 7.64573e-09 Force max component initial, final = 0.0104803 1.63644e-09 Final line search alpha, max atom move = 0.5 8.18221e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6624 | 4.6624 | 4.6624 | 0.0 | 97.03 Neigh | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.04 Comm | 0.036084 | 0.036084 | 0.036084 | 0.0 | 0.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.1039 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 892036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892036 -2.9880453 -2.9880453 -3.4904631 2.5998462 -3.7237582 -9.3474773 -2.9880453 0 892100 -2.9880884 -2.9880884 0.35447601 0.36399169 0.53798578 0.16145056 -2.9880884 0 892200 -2.9880899 -2.9880899 -0.020381059 -0.041238419 -0.021720134 0.0018153778 -2.9880899 0 892300 -2.98809 -2.98809 0.007447674 0.0075721756 -0.0052753933 0.02004624 -2.98809 0 892400 -2.98809 -2.98809 0.023290506 0.027324819 0.022937728 0.01960897 -2.98809 0 892500 -2.98809 -2.98809 0.0021982363 0.00032852656 0.0020323463 0.004233836 -2.98809 0 892600 -2.98809 -2.98809 6.3587872e-05 3.7094278e-05 4.0541307e-05 0.00011312803 -2.98809 0 892700 -2.98809 -2.98809 4.7032886e-06 6.5039237e-06 -1.4797031e-05 2.2402973e-05 -2.98809 0 892746 -2.98809 -2.98809 -2.1627172e-09 -1.1862138e-09 -1.7409744e-08 1.2107806e-08 -2.98809 0 Loop time of 4.70163 on 1 procs for 710 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98804532953 -2.98808998748 -2.98808998748 Force two-norm initial, final = 0.0146867 1.06619e-09 Force max component initial, final = 0.0128165 2.29559e-10 Final line search alpha, max atom move = 0.5 1.14779e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5609 | 4.5609 | 4.5609 | 0.0 | 97.01 Neigh | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.05 Comm | 0.035642 | 0.035642 | 0.035642 | 0.0 | 0.76 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 892746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892746 -2.9891069 -2.9891069 -3.728851 3.3790581 -4.5044401 -10.061171 -2.9891069 0 892800 -2.9891577 -2.9891577 -0.034196721 -0.22762583 -0.11651786 0.24155352 -2.9891577 0 892900 -2.9891599 -2.9891599 -0.0051907824 0.10182705 -0.080144971 -0.037254423 -2.9891599 0 893000 -2.98916 -2.98916 0.016311048 -0.00079790717 0.033376549 0.016354502 -2.98916 0 893100 -2.98916 -2.98916 -2.5330562e-05 6.0538825e-06 -0.00015010366 6.8058094e-05 -2.98916 0 893200 -2.98916 -2.98916 8.1956549e-05 -0.0042049903 0.0048860414 -0.00043518142 -2.98916 0 893300 -2.98916 -2.98916 -5.449446e-05 -0.00013821411 3.7885517e-05 -6.3154789e-05 -2.98916 0 893324 -2.98916 -2.98916 -5.6924931e-05 -8.1762708e-05 9.3634503e-05 -0.00018264659 -2.98916 0 Loop time of 3.82872 on 1 procs for 578 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98910693743 -2.98915997684 -2.98915997684 Force two-norm initial, final = 0.0162757 3.03677e-07 Force max component initial, final = 0.0137919 2.50387e-07 Final line search alpha, max atom move = 1 2.50387e-07 Iterations, force evaluations = 578 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7095 | 3.7095 | 3.7095 | 0.0 | 96.89 Neigh | 0.0059791 | 0.0059791 | 0.0059791 | 0.0 | 0.16 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 0.76 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.02 Other | | 0.08348 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893324 -2.9901309 -2.9901309 -3.6171112 4.0614951 -5.2041697 -9.7086592 -2.9901309 0 893400 -2.9901784 -2.9901784 0.58540162 0.0088469213 0.13627511 1.6110828 -2.9901784 0 893500 -2.9901798 -2.9901798 0.063565675 0.015132021 0.039613037 0.13595197 -2.9901798 0 893600 -2.9901799 -2.9901799 0.033524692 0.052079038 -0.00041238894 0.048907427 -2.9901799 0 893700 -2.99018 -2.99018 -0.019162246 0.0015490984 -0.036235718 -0.022800119 -2.99018 0 893800 -2.99018 -2.99018 -0.0047619418 -0.0014114601 -0.0090799025 -0.0037944629 -2.99018 0 893900 -2.99018 -2.99018 -0.0018752633 0.00050797328 -0.0046179592 -0.0015158039 -2.99018 0 894000 -2.99018 -2.99018 -0.00013318568 0.00011846065 -0.00033532689 -0.00018269079 -2.99018 0 894028 -2.99018 -2.99018 6.7310628e-06 -2.0911744e-05 2.968596e-05 1.1418973e-05 -2.99018 0 Loop time of 4.76222 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99013086497 -2.99017995653 -2.99017995653 Force two-norm initial, final = 0.0165128 1.08331e-07 Force max component initial, final = 0.0133056 4.06807e-08 Final line search alpha, max atom move = 0.5 2.03404e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6156 | 4.6156 | 4.6156 | 0.0 | 96.92 Neigh | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 0.13 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 0.75 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.02 Other | | 0.1038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894028 -2.9909046 -2.9909046 -2.599834 4.9221199 -5.6521469 -7.0694751 -2.9909046 0 894100 -2.9909319 -2.9909319 -0.10928081 -0.2318949 0.23936262 -0.33531014 -2.9909319 0 894200 -2.9909323 -2.9909323 -0.08611873 -0.065412675 -0.052163767 -0.14077975 -2.9909323 0 894300 -2.9909323 -2.9909323 0.04012492 0.026612873 0.054156969 0.039604918 -2.9909323 0 894400 -2.9909323 -2.9909323 -0.016605349 0.0074015595 -0.036490589 -0.020727018 -2.9909323 0 894500 -2.9909323 -2.9909323 0.0022611976 0.0025581395 0.0037904373 0.00043501594 -2.9909323 0 894600 -2.9909323 -2.9909323 1.5430176e-05 3.1257347e-05 2.7292515e-05 -1.2259333e-05 -2.9909323 0 894700 -2.9909323 -2.9909323 -5.9315852e-06 1.0826028e-06 -1.040832e-06 -1.7836526e-05 -2.9909323 0 894734 -2.9909323 -2.9909323 -3.7289367e-07 -4.0417829e-07 -3.4460719e-07 -3.6989554e-07 -2.9909323 0 Loop time of 4.79363 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99090461002 -2.99093234121 -2.99093234121 Force two-norm initial, final = 0.0143858 2.05145e-09 Force max component initial, final = 0.00968642 5.5357e-10 Final line search alpha, max atom move = 0.5 2.76785e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6516 | 4.6516 | 4.6516 | 0.0 | 97.04 Neigh | 0.0035481 | 0.0035481 | 0.0035481 | 0.0 | 0.07 Comm | 0.035645 | 0.035645 | 0.035645 | 0.0 | 0.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.102 | | | 2.13 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: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894734 -2.9911446 -2.9911446 -0.72370685 5.6326705 -5.7034252 -2.1003659 -2.9911446 0 894800 -2.9911489 -2.9911489 -0.0064355206 -0.010535205 -0.017322956 0.0085515999 -2.9911489 0 894900 -2.9911489 -2.9911489 6.8328049e-05 -3.6008817e-05 -0.0011299268 0.0013709198 -2.9911489 0 895000 -2.9911489 -2.9911489 3.8784932e-05 0.00016105369 -0.00010122632 5.6527425e-05 -2.9911489 0 895100 -2.9911489 -2.9911489 -2.763032e-07 -2.0945923e-06 1.2162044e-06 4.9478309e-08 -2.9911489 0 895104 -2.9911489 -2.9911489 3.7770167e-08 -1.8981056e-07 -3.8049021e-07 6.8361128e-07 -2.9911489 0 Loop time of 2.39018 on 1 procs for 370 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99114461457 -2.99114887337 -2.99114887337 Force two-norm initial, final = 0.0113824 1.69512e-09 Force max component initial, final = 0.00781346 9.36539e-10 Final line search alpha, max atom move = 0.5 4.68269e-10 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3193 | 2.3193 | 2.3193 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.05252 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895104 -2.9905903 -2.9905903 2.0098361 5.9610725 -5.2789788 5.3474146 -2.9905903 0 895200 -2.9906059 -2.9906059 0.099526729 0.00090367756 0.11246151 0.185215 -2.9906059 0 895300 -2.9906059 -2.9906059 0.0035204192 0.00056442538 0.008173894 0.0018229383 -2.9906059 0 895400 -2.9906059 -2.9906059 0.001447476 -0.0004518315 0.0011132542 0.0036810053 -2.9906059 0 895500 -2.9906059 -2.9906059 0.00027309061 -1.9752663e-06 0.00047156161 0.0003496855 -2.9906059 0 895600 -2.9906059 -2.9906059 -1.9856244e-05 4.3123047e-05 -5.8416345e-05 -4.4275434e-05 -2.9906059 0 895700 -2.9906059 -2.9906059 2.9853641e-07 9.6206119e-07 -1.9825956e-06 1.9161436e-06 -2.9906059 0 895800 -2.9906059 -2.9906059 4.1536961e-10 7.8431078e-10 1.7821202e-09 -1.3203221e-09 -2.9906059 0 895900 -2.9906059 -2.9906059 2.0073744e-10 1.0464566e-10 2.4537209e-10 2.5219457e-10 -2.9906059 0 895919 -2.9906059 -2.9906059 -5.9698848e-10 -5.6094175e-10 -8.2181699e-10 -4.0820668e-10 -2.9906059 0 Loop time of 5.37006 on 1 procs for 815 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 = -2.99059025482 -2.99060592553 -2.99060592553 Force two-norm initial, final = 0.0133074 1.47548e-12 Force max component initial, final = 0.00816608 1.12621e-12 Final line search alpha, max atom move = 1 1.12621e-12 Iterations, force evaluations = 815 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2099 | 5.2099 | 5.2099 | 0.0 | 97.02 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.03 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 0.76 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.1163 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 895919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895919 -2.9891564 -2.9891564 5.2687676 5.8173972 -4.3240811 14.312987 -2.9891564 0 896000 -2.9892475 -2.9892475 -0.14524635 -0.65818031 0.29104439 -0.068603128 -2.9892475 0 896100 -2.9892502 -2.9892502 0.17374287 0.24645541 0.067776124 0.20699708 -2.9892502 0 896200 -2.9892504 -2.9892504 -0.062362513 -0.051760652 -0.041886951 -0.093439937 -2.9892504 0 896300 -2.9892504 -2.9892504 0.0045625135 0.013619048 -0.027307679 0.027376171 -2.9892504 0 896400 -2.9892504 -2.9892504 -0.0052489263 -0.0096104307 0.0059068733 -0.012043222 -2.9892504 0 896500 -2.9892504 -2.9892504 0.01361192 0.012630654 0.0099004454 0.018304659 -2.9892504 0 896600 -2.9892504 -2.9892504 -0.0013309203 0.00012626736 -0.0036823107 -0.00043671762 -2.9892504 0 896700 -2.9892504 -2.9892504 0.0013386128 0.00052490736 0.00056974789 0.0029211833 -2.9892504 0 896800 -2.9892504 -2.9892504 3.6990064e-05 0.00036434555 -0.002974144 0.0027207686 -2.9892504 0 896900 -2.9892504 -2.9892504 -9.5308615e-06 -1.1204274e-05 -1.7003557e-05 -3.8475405e-07 -2.9892504 0 897000 -2.9892504 -2.9892504 4.9376825e-05 6.4970961e-05 2.5224839e-05 5.7934676e-05 -2.9892504 0 897100 -2.9892504 -2.9892504 1.1669532e-05 2.492721e-05 1.069938e-05 -6.1799431e-07 -2.9892504 0 897200 -2.9892504 -2.9892504 7.334086e-08 2.8633789e-07 2.3593961e-07 -3.0225491e-07 -2.9892504 0 897300 -2.9892504 -2.9892504 -1.5786417e-09 -3.318887e-10 4.6648866e-09 -9.0689229e-09 -2.9892504 0 897328 -2.9892504 -2.9892504 -1.727608e-09 -1.7821722e-09 -1.7384515e-09 -1.6622002e-09 -2.9892504 0 Loop time of 9.47156 on 1 procs for 1409 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98915637375 -2.98925042852 -2.98925042852 Force two-norm initial, final = 0.0226729 4.60362e-12 Force max component initial, final = 0.0196096 2.44213e-12 Final line search alpha, max atom move = 0.5 1.22107e-12 Iterations, force evaluations = 1409 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1844 | 9.1844 | 9.1844 | 0.0 | 96.97 Neigh | 0.0066452 | 0.0066452 | 0.0066452 | 0.0 | 0.07 Comm | 0.071253 | 0.071253 | 0.071253 | 0.0 | 0.75 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.02 Other | | 0.2075 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897328 -2.9870278 -2.9870278 8.023203 4.9135717 -3.1792363 22.335274 -2.9870278 0 897400 -2.987235 -2.987235 -0.17113847 0.71832304 -1.3946296 0.16289116 -2.987235 0 897500 -2.9872413 -2.9872413 0.13521569 -0.014148898 0.078856773 0.34093919 -2.9872413 0 897600 -2.9872414 -2.9872414 0.055547958 0.059960501 0.094766546 0.011916828 -2.9872414 0 897700 -2.9872414 -2.9872414 0.0059586328 -0.0073912876 -0.00158284 0.026850026 -2.9872414 0 897800 -2.9872414 -2.9872414 -0.0014384197 -2.4593799e-05 -0.00025652539 -0.0040341399 -2.9872414 0 897900 -2.9872414 -2.9872414 0.00014647901 7.5618997e-05 -7.3646789e-05 0.00043746483 -2.9872414 0 898000 -2.9872414 -2.9872414 -0.00016208134 5.2002327e-05 -6.6033242e-05 -0.0004722131 -2.9872414 0 898035 -2.9872414 -2.9872414 -5.2556388e-08 -4.1764382e-07 3.8156279e-07 -1.2158814e-07 -2.9872414 0 Loop time of 4.64349 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98702783543 -2.98724139575 -2.98724139575 Force two-norm initial, final = 0.0327987 9.97564e-09 Force max component initial, final = 0.0306096 2.06774e-09 Final line search alpha, max atom move = 0.5 1.03387e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4988 | 4.4988 | 4.4988 | 0.0 | 96.88 Neigh | 0.0082381 | 0.0082381 | 0.0082381 | 0.0 | 0.18 Comm | 0.035528 | 0.035528 | 0.035528 | 0.0 | 0.77 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.1 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898035 -2.9845437 -2.9845437 9.7656744 3.6442325 -2.0823936 27.735184 -2.9845437 0 898100 -2.9848484 -2.9848484 0.84354696 1.3779064 1.9547541 -0.80201961 -2.9848484 0 898200 -2.9848571 -2.9848571 -0.31967701 -0.08791441 -0.52656155 -0.34455508 -2.9848571 0 898300 -2.9848573 -2.9848573 0.055780808 0.018069433 0.089887392 0.0593856 -2.9848573 0 898400 -2.9848574 -2.9848574 0.0085302743 0.06153736 0.035138235 -0.071084772 -2.9848574 0 898500 -2.9848574 -2.9848574 0.010429895 0.011429114 -0.012317815 0.032178385 -2.9848574 0 898600 -2.9848574 -2.9848574 -0.00073140198 -0.012161216 -0.010456345 0.020423355 -2.9848574 0 898700 -2.9848574 -2.9848574 -0.0076480078 -0.018549719 -0.0075790538 0.0031847492 -2.9848574 0 898800 -2.9848574 -2.9848574 -3.1058857e-05 -0.0049275033 -0.00035848863 0.0051928154 -2.9848574 0 898900 -2.9848574 -2.9848574 0.00028743717 0.00015138833 0.00063298504 7.7938163e-05 -2.9848574 0 899000 -2.9848574 -2.9848574 -7.2967296e-06 -1.6183525e-05 -4.7544726e-06 -9.5219091e-07 -2.9848574 0 899093 -2.9848574 -2.9848574 -2.9084814e-09 -1.2345881e-08 2.9290551e-09 6.9138193e-10 -2.9848574 0 Loop time of 7.02161 on 1 procs for 1058 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98454370706 -2.98485740901 -2.98485740901 Force two-norm initial, final = 0.0399 4.61216e-10 Force max component initial, final = 0.0380269 1.01521e-10 Final line search alpha, max atom move = 0.5 5.07606e-11 Iterations, force evaluations = 1058 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8052 | 6.8052 | 6.8052 | 0.0 | 96.92 Neigh | 0.0087991 | 0.0087991 | 0.0087991 | 0.0 | 0.13 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 0.76 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.02 Other | | 0.1529 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899093 -2.982011 -2.982011 10.439545 2.2383037 -1.2158799 30.296212 -2.982011 0 899100 -2.9822555 -2.9822555 1.8208224 0.52621989 0.88665571 4.0495917 -2.9822555 0 899200 -2.9823672 -2.9823672 -0.19065375 0.19876413 0.10931794 -0.88004333 -2.9823672 0 899300 -2.9823694 -2.9823694 0.038125174 0.041362756 0.14294308 -0.069930311 -2.9823694 0 899400 -2.9823695 -2.9823695 0.067620771 0.044023448 0.096872014 0.061966851 -2.9823695 0 899500 -2.9823695 -2.9823695 -0.0016613015 -0.0093602392 -0.0078195789 0.012195914 -2.9823695 0 899600 -2.9823695 -2.9823695 0.0023029859 0.0017877202 0.0022087001 0.0029125373 -2.9823695 0 899700 -2.9823695 -2.9823695 1.0759076e-05 3.164931e-05 7.8046665e-05 -7.7418747e-05 -2.9823695 0 899797 -2.9823695 -2.9823695 7.5573232e-06 1.717309e-05 1.2080424e-05 -6.5815443e-06 -2.9823695 0 Loop time of 4.65316 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98201096318 -2.98236954632 -2.98236954632 Force two-norm initial, final = 0.0432332 3.33293e-08 Force max component initial, final = 0.0415613 2.35759e-08 Final line search alpha, max atom move = 0.5 1.17879e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5064 | 4.5064 | 4.5064 | 0.0 | 96.85 Neigh | 0.0083921 | 0.0083921 | 0.0083921 | 0.0 | 0.18 Comm | 0.036336 | 0.036336 | 0.036336 | 0.0 | 0.78 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899797 -2.9796203 -2.9796203 10.115525 0.94079221 -0.66384055 30.069623 -2.9796203 0 899800 -2.9796637 -2.9796637 11.616321 5.0705087 4.0912246 25.687231 -2.9796637 0 899900 -2.9799586 -2.9799586 -0.3329758 -0.21954306 -0.27585315 -0.50353118 -2.9799586 0 900000 -2.9799663 -2.9799663 -0.058375562 -0.044303172 -0.050889595 -0.079933918 -2.9799663 0 900100 -2.9799671 -2.9799671 -0.0090011038 -0.026374996 0.039085887 -0.039714202 -2.9799671 0 900200 -2.9799671 -2.9799671 0.0098937397 -0.0051103508 0.011776854 0.023014715 -2.9799671 0 900300 -2.9799671 -2.9799671 0.00052185254 -0.00039104657 0.001447062 0.00050954215 -2.9799671 0 900400 -2.9799671 -2.9799671 6.9010948e-06 -9.4352293e-06 1.6328848e-05 1.3809666e-05 -2.9799671 0 900500 -2.9799671 -2.9799671 1.0085917e-07 1.7905892e-07 1.9799188e-07 -7.4473271e-08 -2.9799671 0 900511 -2.9799671 -2.9799671 -2.1915442e-08 5.6017978e-08 4.53953e-08 -1.6715961e-07 -2.9799671 0 Loop time of 4.66981 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97962027887 -2.97996712066 -2.97996712066 Force two-norm initial, final = 0.0427876 2.72381e-10 Force max component initial, final = 0.041276 2.29442e-10 Final line search alpha, max atom move = 0.5 1.14721e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5226 | 4.5226 | 4.5226 | 0.0 | 96.85 Neigh | 0.007863 | 0.007863 | 0.007863 | 0.0 | 0.17 Comm | 0.036761 | 0.036761 | 0.036761 | 0.0 | 0.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900511 -2.9774579 -2.9774579 9.2659048 -0.14556885 -0.30351361 28.246797 -2.9774579 0 900600 -2.9777523 -2.9777523 0.84530664 0.65621737 1.1805799 0.69912265 -2.9777523 0 900700 -2.9777612 -2.9777612 0.49349776 0.20384916 0.31178051 0.9648636 -2.9777612 0 900800 -2.9777617 -2.9777617 -0.0011812017 -0.14085561 0.026052083 0.11125992 -2.9777617 0 900900 -2.9777617 -2.9777617 -0.030633707 -0.023907297 -0.010656831 -0.057336994 -2.9777617 0 901000 -2.9777617 -2.9777617 -0.00019653406 -0.001254658 0.00074892503 -8.3869245e-05 -2.9777617 0 901100 -2.9777617 -2.9777617 0.00066733784 0.0002383359 0.0010049512 0.00075872647 -2.9777617 0 901200 -2.9777617 -2.9777617 9.1998811e-07 -7.4659911e-06 -2.1954881e-07 1.0445504e-05 -2.9777617 0 901217 -2.9777617 -2.9777617 5.1080996e-09 5.0535852e-08 -1.1324168e-08 -2.3887385e-08 -2.9777617 0 Loop time of 4.61663 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9774578704 -2.97776173679 -2.97776173679 Force two-norm initial, final = 0.0401554 4.07955e-09 Force max component initial, final = 0.0387981 8.65285e-10 Final line search alpha, max atom move = 0.5 4.32643e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4725 | 4.4725 | 4.4725 | 0.0 | 96.88 Neigh | 0.0083699 | 0.0083699 | 0.0083699 | 0.0 | 0.18 Comm | 0.03529 | 0.03529 | 0.03529 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.0996 | | | 2.16 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901217 -2.9755597 -2.9755597 8.3482746 -0.58183081 -0.076775324 25.70343 -2.9755597 0 901300 -2.9758066 -2.9758066 0.094199454 0.026033913 -0.34251388 0.59907833 -2.9758066 0 901400 -2.9758087 -2.9758087 0.026645446 0.042663212 -0.041365461 0.078638587 -2.9758087 0 901500 -2.9758089 -2.9758089 0.037321957 0.048169678 0.0072957361 0.056500458 -2.9758089 0 901600 -2.9758089 -2.9758089 0.059822682 0.046174583 0.039614712 0.093678752 -2.9758089 0 901700 -2.9758089 -2.9758089 -0.00089957095 0.0047265571 0.0087816814 -0.016206951 -2.9758089 0 901800 -2.9758089 -2.9758089 -0.0014027324 -0.0016413112 -0.0020164305 -0.00055045559 -2.9758089 0 901900 -2.9758089 -2.9758089 4.6540211e-05 -1.700216e-05 -5.8522077e-06 0.000162475 -2.9758089 0 901934 -2.9758089 -2.9758089 -4.1747546e-05 -4.9130341e-05 -3.2938495e-05 -4.3173801e-05 -2.9758089 0 Loop time of 4.71902 on 1 procs for 717 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97555968871 -2.97580893137 -2.97580893137 Force two-norm initial, final = 0.0365205 1.0545e-07 Force max component initial, final = 0.0353261 6.75673e-08 Final line search alpha, max atom move = 0.5 3.37836e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5729 | 4.5729 | 4.5729 | 0.0 | 96.90 Neigh | 0.0063064 | 0.0063064 | 0.0063064 | 0.0 | 0.13 Comm | 0.03633 | 0.03633 | 0.03633 | 0.0 | 0.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901934 -2.9760303 -2.9760303 -0.8507871 -0.19910106 0.30651323 -2.6597735 -2.9760303 0 902000 -2.9760334 -2.9760334 0.0085951545 0.1258591 -0.20064948 0.10057585 -2.9760334 0 902100 -2.9760334 -2.9760334 -0.0025990824 -0.0049179903 -0.0036825865 0.00080332948 -2.9760334 0 902200 -2.9760334 -2.9760334 -7.6767854e-05 -7.4906334e-05 -0.00019467973 3.9282498e-05 -2.9760334 0 902265 -2.9760334 -2.9760334 4.7384962e-06 -9.0276173e-08 6.2230637e-06 8.0827011e-06 -2.9760334 0 Loop time of 2.14754 on 1 procs for 331 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 = -2.9760302664 -2.97603339083 -2.97603339083 Force two-norm initial, final = 0.0038107 1.53484e-08 Force max component initial, final = 0.00365759 1.1115e-08 Final line search alpha, max atom move = 1 1.1115e-08 Iterations, force evaluations = 331 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0827 | 2.0827 | 2.0827 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 0.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Other | | 0.04791 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902265 -2.9741544 -2.9741544 7.1936847 -0.95315847 0.07979979 22.454413 -2.9741544 0 902300 -2.9743304 -2.9743304 1.6198115 2.3403566 0.8294387 1.6896393 -2.9743304 0 902400 -2.9743434 -2.9743434 -0.62900791 -0.022685467 -0.97032678 -0.89401149 -2.9743434 0 902500 -2.9743457 -2.9743457 0.020393889 -0.12251606 0.082874132 0.1008236 -2.9743457 0 902600 -2.9743458 -2.9743458 0.02305277 0.078128186 0.0026212719 -0.011591149 -2.9743458 0 902700 -2.9743458 -2.9743458 -0.0053052414 0.014144949 -0.010188183 -0.01987249 -2.9743458 0 902800 -2.9743458 -2.9743458 -8.8134724e-05 -0.00027886676 -6.4819419e-05 7.9282006e-05 -2.9743458 0 902900 -2.9743458 -2.9743458 1.5237184e-05 2.4825807e-05 1.0815624e-05 1.0070122e-05 -2.9743458 0 903000 -2.9743458 -2.9743458 -2.5953353e-07 -3.1174932e-08 3.0396136e-08 -7.778218e-07 -2.9743458 0 903100 -2.9743458 -2.9743458 -1.9821229e-07 -1.3766665e-07 -1.4896648e-07 -3.0800374e-07 -2.9743458 0 903200 -2.9743458 -2.9743458 -3.3706102e-08 -4.0936813e-08 -3.9393223e-08 -2.0788271e-08 -2.9743458 0 903300 -2.9743458 -2.9743458 -1.0964315e-09 -1.959791e-09 -2.1578103e-09 8.2830686e-10 -2.9743458 0 903400 -2.9743458 -2.9743458 -1.5263409e-10 -2.0119126e-10 6.2158477e-11 -3.1886949e-10 -2.9743458 0 903437 -2.9743458 -2.9743458 1.9252964e-10 3.6346954e-10 3.5503689e-11 1.786157e-10 -2.9743458 0 Loop time of 7.89466 on 1 procs for 1172 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 = -2.97415441896 -2.9743458196 -2.9743458196 Force two-norm initial, final = 0.0319159 6.25935e-13 Force max component initial, final = 0.0308762 5.00079e-13 Final line search alpha, max atom move = 1 5.00079e-13 Iterations, force evaluations = 1172 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6521 | 7.6521 | 7.6521 | 0.0 | 96.93 Neigh | 0.0084891 | 0.0084891 | 0.0084891 | 0.0 | 0.11 Comm | 0.061421 | 0.061421 | 0.061421 | 0.0 | 0.78 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.02 Other | | 0.1712 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903437 -2.9727774 -2.9727774 6.0622119 -1.1045719 0.08851879 19.202689 -2.9727774 0 903500 -2.9729109 -2.9729109 -1.0563792 -1.6069316 -0.73323975 -0.82896627 -2.9729109 0 903600 -2.972917 -2.972917 0.063541278 0.40419991 0.26566524 -0.47924132 -2.972917 0 903700 -2.9729183 -2.9729183 0.098554909 0.12646664 0.037658346 0.13153974 -2.9729183 0 903800 -2.9729183 -2.9729183 0.0029638161 -0.00033455555 -0.010999888 0.020225892 -2.9729183 0 903900 -2.9729183 -2.9729183 0.0076120248 0.0076601692 -0.024770433 0.039946338 -2.9729183 0 904000 -2.9729183 -2.9729183 0.0029204633 -0.0017560196 -0.0017459644 0.012263374 -2.9729183 0 904100 -2.9729183 -2.9729183 0.00041706417 -0.003859921 9.892771e-05 0.0050121858 -2.9729183 0 904200 -2.9729183 -2.9729183 0.01394887 0.0065629786 0.013436256 0.021847375 -2.9729183 0 904300 -2.9729183 -2.9729183 0.00090894248 0.0013335529 0.00143831 -4.503543e-05 -2.9729183 0 904400 -2.9729183 -2.9729183 1.6049296e-05 0.00020092102 0.00014990977 -0.0003026829 -2.9729183 0 904500 -2.9729183 -2.9729183 -2.5017106e-06 -3.0680021e-06 -3.0949297e-06 -1.3421998e-06 -2.9729183 0 904504 -2.9729183 -2.9729183 7.4060702e-09 -1.0731381e-06 9.7674638e-07 1.1860991e-07 -2.9729183 0 Loop time of 7.06741 on 1 procs for 1067 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97277738158 -2.97291834654 -2.97291834654 Force two-norm initial, final = 0.0273055 6.15983e-09 Force max component initial, final = 0.0264182 1.47711e-09 Final line search alpha, max atom move = 0.5 7.38553e-10 Iterations, force evaluations = 1067 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8514 | 6.8514 | 6.8514 | 0.0 | 96.94 Neigh | 0.0060031 | 0.0060031 | 0.0060031 | 0.0 | 0.08 Comm | 0.054003 | 0.054003 | 0.054003 | 0.0 | 0.76 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.02 Other | | 0.1546 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904504 -2.9716442 -2.9716442 5.0140895 -1.0558073 0.16011415 15.937962 -2.9716442 0 904600 -2.9717422 -2.9717422 0.053633969 0.22258162 -0.062124228 0.00044451957 -2.9717422 0 904700 -2.9717424 -2.9717424 0.041406779 0.077876232 -0.04591631 0.092260415 -2.9717424 0 904800 -2.9717424 -2.9717424 -0.015723761 -0.028696906 -0.011082715 -0.0073916618 -2.9717424 0 904900 -2.9717424 -2.9717424 0.0013664667 -0.00046022443 0.0040860814 0.00047354309 -2.9717424 0 905000 -2.9717424 -2.9717424 -0.00037046924 -0.00045841855 -0.0003283374 -0.00032465176 -2.9717424 0 905100 -2.9717424 -2.9717424 3.2110286e-05 0.0003086868 0.00030331694 -0.00051567288 -2.9717424 0 905200 -2.9717424 -2.9717424 6.8589916e-06 1.041529e-05 2.2504131e-06 7.9112716e-06 -2.9717424 0 905269 -2.9717424 -2.9717424 -7.309833e-08 3.5990765e-08 2.013469e-07 -4.5663265e-07 -2.9717424 0 Loop time of 5.05346 on 1 procs for 765 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97164421932 -2.9717424462 -2.9717424462 Force two-norm initial, final = 0.0226704 1.17594e-09 Force max component initial, final = 0.0219365 6.28497e-10 Final line search alpha, max atom move = 0.5 3.14248e-10 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8956 | 4.8956 | 4.8956 | 0.0 | 96.88 Neigh | 0.006562 | 0.006562 | 0.006562 | 0.0 | 0.13 Comm | 0.038358 | 0.038358 | 0.038358 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.1121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905269 -2.9707433 -2.9707433 3.9220135 -1.0472742 0.11570307 12.697612 -2.9707433 0 905300 -2.9708015 -2.9708015 0.54005614 0.61226078 1.2523109 -0.24440328 -2.9708015 0 905400 -2.9708064 -2.9708064 -0.0054430954 0.0057383542 0.060159572 -0.082227212 -2.9708064 0 905500 -2.9708065 -2.9708065 -0.0302631 -0.029297051 -0.017906915 -0.043585332 -2.9708065 0 905600 -2.9708065 -2.9708065 -0.019895877 -0.042377065 -0.023074695 0.0057641282 -2.9708065 0 905700 -2.9708065 -2.9708065 0.00014028301 -0.00080452929 -0.00047261418 0.0016979925 -2.9708065 0 Loop time of 2.84456 on 1 procs for 431 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 = -2.97074330058 -2.9708064991 -2.9708064991 Force two-norm initial, final = 0.0180802 2.67763e-06 Force max component initial, final = 0.0174832 2.33796e-06 Final line search alpha, max atom move = 1 2.33796e-06 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7562 | 2.7562 | 2.7562 | 0.0 | 96.89 Neigh | 0.0038414 | 0.0038414 | 0.0038414 | 0.0 | 0.14 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.02 Other | | 0.06247 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905700 -2.9700609 -2.9700609 2.9599279 -0.82346995 0.097629523 9.6056243 -2.9700609 0 905800 -2.9700976 -2.9700976 0.037623923 0.035548964 0.066668662 0.010654143 -2.9700976 0 905900 -2.9700976 -2.9700976 0.020327079 0.004414309 0.092754033 -0.036187105 -2.9700976 0 906000 -2.9700976 -2.9700976 0.00041876509 0.0013255707 0.00064049055 -0.00070976596 -2.9700976 0 906060 -2.9700976 -2.9700976 -3.1328199e-07 -1.7246268e-07 -7.959664e-07 2.858312e-08 -2.9700976 0 Loop time of 2.36808 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97006090249 -2.9700975924 -2.9700975924 Force two-norm initial, final = 0.0136795 5.82165e-08 Force max component initial, final = 0.0132299 1.29262e-08 Final line search alpha, max atom move = 0.5 6.4631e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2919 | 2.2919 | 2.2919 | 0.0 | 96.79 Neigh | 0.0041599 | 0.0041599 | 0.0041599 | 0.0 | 0.18 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.77 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Other | | 0.05325 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906060 -2.9695888 -2.9695888 1.9920084 -0.6109441 0.046196967 6.5407724 -2.9695888 0 906100 -2.9696056 -2.9696056 -0.18162721 -0.13536668 -0.29788162 -0.11163332 -2.9696056 0 906200 -2.9696063 -2.9696063 0.0012649292 -0.0033115164 0.0021467192 0.0049595849 -2.9696063 0 906300 -2.9696063 -2.9696063 0.0017038609 0.0021686516 -0.00023699547 0.0031799265 -2.9696063 0 906400 -2.9696063 -2.9696063 0.00010131519 8.027544e-05 8.9829094e-05 0.00013384105 -2.9696063 0 906413 -2.9696063 -2.9696063 2.4348023e-05 1.677647e-05 1.9302309e-05 3.696529e-05 -2.9696063 0 Loop time of 2.33212 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96958876605 -2.96960633722 -2.96960633722 Force two-norm initial, final = 0.00932623 9.83401e-08 Force max component initial, final = 0.00901082 5.0925e-08 Final line search alpha, max atom move = 0.5 2.54625e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.261 | 2.261 | 2.261 | 0.0 | 96.95 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.08 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.76 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Other | | 0.05123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906413 -2.9693205 -2.9693205 1.1573503 -0.31925231 0.023713879 3.7675893 -2.9693205 0 906500 -2.9693262 -2.9693262 -0.047496422 -0.0049385319 -0.25477883 0.1172281 -2.9693262 0 906600 -2.9693263 -2.9693263 -0.014486045 -0.0042799655 -0.01823093 -0.020947239 -2.9693263 0 906700 -2.9693263 -2.9693263 0.0022641636 -0.00191369 0.00066508661 0.0080410942 -2.9693263 0 906800 -2.9693263 -2.9693263 -0.0068057525 0.0007639866 -0.0044748036 -0.016706441 -2.9693263 0 906900 -2.9693263 -2.9693263 -0.0028852748 0.002067134 -0.0010716259 -0.0096513325 -2.9693263 0 907000 -2.9693263 -2.9693263 -0.002159294 0.0018522048 -0.0005615091 -0.0077685776 -2.9693263 0 907100 -2.9693263 -2.9693263 0.00020810454 0.00012930487 0.00020417628 0.00029083247 -2.9693263 0 907200 -2.9693263 -2.9693263 -2.5310217e-05 1.665831e-05 -4.0177997e-05 -5.2410963e-05 -2.9693263 0 907300 -2.9693263 -2.9693263 -2.4647067e-06 -5.8549946e-06 2.6532835e-06 -4.192409e-06 -2.9693263 0 907344 -2.9693263 -2.9693263 -3.6766265e-07 -8.5498128e-07 -6.3318568e-08 -1.8468809e-07 -2.9693263 0 Loop time of 6.28443 on 1 procs for 931 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 = -2.96932051309 -2.96932632657 -2.96932632657 Force two-norm initial, final = 0.00536357 1.51039e-09 Force max component initial, final = 0.00519122 1.17817e-09 Final line search alpha, max atom move = 1 1.17817e-09 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0975 | 6.0975 | 6.0975 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048186 | 0.048186 | 0.048186 | 0.0 | 0.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.02 Other | | 0.1376 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907344 -2.9692534 -2.9692534 0.31901526 -0.053239812 0.020666386 0.98961921 -2.9692534 0 907400 -2.9692538 -2.9692538 0.021400635 -0.0047394507 -0.024905478 0.093846836 -2.9692538 0 907500 -2.9692538 -2.9692538 0.0022943528 -0.010464516 0.048037381 -0.030689807 -2.9692538 0 907600 -2.9692538 -2.9692538 -0.0012757716 -0.0025993321 -0.0049528752 0.0037248926 -2.9692538 0 907700 -2.9692538 -2.9692538 0.0017722996 0.0020885681 0.0020469754 0.0011813552 -2.9692538 0 907796 -2.9692538 -2.9692538 7.6389249e-05 8.7047751e-05 0.00017016712 -2.8047122e-05 -2.9692538 0 Loop time of 2.89506 on 1 procs for 452 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 = -2.96925340542 -2.96925381456 -2.96925381456 Force two-norm initial, final = 0.00140637 3.00607e-07 Force max component initial, final = 0.00136369 2.34496e-07 Final line search alpha, max atom move = 1 2.34496e-07 Iterations, force evaluations = 452 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8093 | 2.8093 | 2.8093 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 0.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.02 Other | | 0.0627 | | | 2.17 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: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907796 -2.9693841 -2.9693841 -0.54510425 0.1381655 -0.056207507 -1.7172707 -2.9693841 0 907800 -2.9693848 -2.9693848 -0.8664792 -0.68783927 -0.55795301 -1.3536453 -2.9693848 0 907900 -2.9693853 -2.9693853 0.024973755 0.039891259 0.035782399 -0.00075239235 -2.9693853 0 908000 -2.9693854 -2.9693854 -0.00057537463 0.0025746856 -0.0074930376 0.0031922282 -2.9693854 0 908100 -2.9693854 -2.9693854 -0.0033269604 0.0012972166 0.0080266833 -0.019304781 -2.9693854 0 908151 -2.9693854 -2.9693854 -3.9199247e-08 -2.0192658e-07 5.8814872e-07 -5.0381988e-07 -2.9693854 0 Loop time of 2.31959 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96938410568 -2.96938535415 -2.96938535415 Force two-norm initial, final = 0.00244475 4.47792e-08 Force max component initial, final = 0.00236646 9.12005e-09 Final line search alpha, max atom move = 0.5 4.56003e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2497 | 2.2497 | 2.2497 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.76 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Other | | 0.05176 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908151 -2.9697139 -2.9697139 -1.3554723 0.35599839 -0.073877401 -4.3485379 -2.9697139 0 908200 -2.9697217 -2.9697217 -0.065892332 -0.17282785 0.20509361 -0.22994276 -2.9697217 0 908300 -2.969722 -2.969722 0.0085530483 0.018373536 -0.075843299 0.083128907 -2.969722 0 908400 -2.9697221 -2.9697221 0.0022116037 0.0049835124 0.016400998 -0.0147497 -2.9697221 0 908500 -2.9697221 -2.9697221 0.00092206106 0.00010251574 -0.0028587078 0.0055223752 -2.9697221 0 908600 -2.9697221 -2.9697221 0.00040439955 0.00077382345 0.0007845217 -0.0003451465 -2.9697221 0 908700 -2.9697221 -2.9697221 0.00011293295 -0.00011166702 -8.3152733e-05 0.0005336186 -2.9697221 0 908800 -2.9697221 -2.9697221 4.2079748e-05 0.00044371518 -4.5750205e-05 -0.00027172573 -2.9697221 0 908862 -2.9697221 -2.9697221 -9.4602219e-07 -8.4815802e-05 -7.9038387e-05 0.00016101612 -2.9697221 0 Loop time of 4.6813 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96971388611 -2.96972206643 -2.96972206643 Force two-norm initial, final = 0.00618983 3.96607e-07 Force max component initial, final = 0.00599216 2.21875e-07 Final line search alpha, max atom move = 0.5 1.10937e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5433 | 4.5433 | 4.5433 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 0.75 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908862 -2.9702491 -2.9702491 -2.0685029 0.67998387 -0.061462004 -6.8240306 -2.9702491 0 908900 -2.9702689 -2.9702689 0.43234713 0.69361403 0.46810527 0.13532209 -2.9702689 0 909000 -2.97027 -2.97027 -0.011078554 -0.010230554 -0.0099652053 -0.013039903 -2.97027 0 909100 -2.97027 -2.97027 0.0053299835 0.004059462 0.00032018683 0.011610302 -2.97027 0 909200 -2.97027 -2.97027 4.5395676e-06 7.9503049e-06 2.067989e-05 -1.5011492e-05 -2.97027 0 909217 -2.97027 -2.97027 2.3326416e-09 4.6260756e-07 -2.9231497e-07 -1.6329466e-07 -2.97027 0 Loop time of 2.3054 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97024909667 -2.97027003949 -2.97027003949 Force two-norm initial, final = 0.00973522 9.8797e-09 Force max component initial, final = 0.00940223 2.19403e-09 Final line search alpha, max atom move = 0.5 1.09701e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2348 | 2.2348 | 2.2348 | 0.0 | 96.94 Neigh | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.11 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 0.77 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.0499 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 909217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909217 -2.970998 -2.970998 -2.9980857 0.66619562 -0.15659861 -9.5038541 -2.970998 0 909300 -2.9710379 -2.9710379 0.37541578 0.15521833 0.3656962 0.60533281 -2.9710379 0 909400 -2.9710385 -2.9710385 0.0011156886 0.019789331 -0.043793104 0.027350839 -2.9710385 0 909500 -2.9710386 -2.9710386 -0.0087844907 -0.089701667 -0.011622848 0.074971043 -2.9710386 0 909600 -2.9710386 -2.9710386 -0.0051603963 -0.01749317 0.0093941653 -0.0073821839 -2.9710386 0 909700 -2.9710386 -2.9710386 -0.001306832 -0.0032515609 0.00091411275 -0.0015830478 -2.9710386 0 909800 -2.9710386 -2.9710386 -0.00049730895 -0.00098269776 4.690515e-05 -0.00055613425 -2.9710386 0 909900 -2.9710386 -2.9710386 -0.00038620748 -0.00064690356 -0.00011402137 -0.00039769751 -2.9710386 0 910000 -2.9710386 -2.9710386 -9.772883e-06 -5.9732493e-06 -1.4286448e-05 -9.0589512e-06 -2.9710386 0 910100 -2.9710386 -2.9710386 1.7919427e-06 7.0236315e-06 3.6531539e-06 -5.3009573e-06 -2.9710386 0 910200 -2.9710386 -2.9710386 -4.0268503e-08 -2.8400302e-07 7.8038651e-08 8.5158858e-08 -2.9710386 0 910300 -2.9710386 -2.9710386 8.278227e-09 9.3214167e-09 7.5068935e-09 8.0063708e-09 -2.9710386 0 910400 -2.9710386 -2.9710386 3.6958123e-09 4.5694144e-09 3.5408628e-09 2.9771597e-09 -2.9710386 0 910447 -2.9710386 -2.9710386 1.8935192e-10 1.1231715e-10 1.6040325e-10 2.9533536e-10 -2.9710386 0 Loop time of 8.24908 on 1 procs for 1230 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 = -2.97099803295 -2.97103862346 -2.97103862346 Force two-norm initial, final = 0.0135167 6.15322e-13 Force max component initial, final = 0.0130921 4.06839e-13 Final line search alpha, max atom move = 1 4.06839e-13 Iterations, force evaluations = 1230 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0053 | 8.0053 | 8.0053 | 0.0 | 97.04 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.02 Comm | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.75 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.02 Other | | 0.1788 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 910447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910447 -2.9719713 -2.9719713 -3.7494508 0.85329132 -0.11499571 -11.986648 -2.9719713 0 910500 -2.9720359 -2.9720359 0.3556102 0.33570812 0.41602743 0.31509506 -2.9720359 0 910600 -2.9720373 -2.9720373 -0.10278692 -0.025588504 -0.07107729 -0.21169497 -2.9720373 0 910700 -2.9720374 -2.9720374 -0.0038948423 -0.020352738 -0.012192955 0.020861166 -2.9720374 0 910800 -2.9720374 -2.9720374 6.9974658e-05 0.012216397 -0.015353035 0.0033465616 -2.9720374 0 910900 -2.9720374 -2.9720374 0.0074731454 -0.0015868018 0.0022300711 0.021776167 -2.9720374 0 911000 -2.9720374 -2.9720374 6.3123351e-06 1.8090935e-05 1.2385667e-06 -3.9249665e-07 -2.9720374 0 911100 -2.9720374 -2.9720374 -2.4004297e-06 -2.5951586e-06 -2.3127937e-06 -2.2933368e-06 -2.9720374 0 911157 -2.9720374 -2.9720374 1.907793e-07 1.0814778e-07 3.476917e-07 1.1649843e-07 -2.9720374 0 Loop time of 4.74956 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97197128361 -2.97203740292 -2.97203740292 Force two-norm initial, final = 0.0170512 5.67893e-10 Force max component initial, final = 0.016508 4.78702e-10 Final line search alpha, max atom move = 0.5 2.39351e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6075 | 4.6075 | 4.6075 | 0.0 | 97.01 Neigh | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.05 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911157 -2.9731803 -2.9731803 -4.5771479 0.87176775 -0.14736067 -14.455851 -2.9731803 0 911200 -2.9732758 -2.9732758 0.11983465 0.72627113 -0.45881624 0.092049057 -2.9732758 0 911300 -2.9732779 -2.9732779 0.067636031 0.17934086 -0.00439171 0.027958948 -2.9732779 0 911400 -2.9732784 -2.9732784 -0.018683367 -0.086015264 0.031463743 -0.0014985799 -2.9732784 0 911500 -2.9732785 -2.9732785 -0.079715621 -0.13547557 -0.1044467 0.0007754016 -2.9732785 0 911600 -2.9732786 -2.9732786 0.0045403848 0.0027463803 0.0034482704 0.0074265038 -2.9732786 0 911700 -2.9732786 -2.9732786 -3.3628217e-05 -3.0554515e-05 2.3772085e-05 -9.4102222e-05 -2.9732786 0 911800 -2.9732786 -2.9732786 8.7730158e-07 -6.9872035e-06 -8.3427122e-06 1.796182e-05 -2.9732786 0 911845 -2.9732786 -2.9732786 1.0437656e-07 -3.0007891e-07 -1.9102172e-08 6.3231078e-07 -2.9732786 0 Loop time of 4.51443 on 1 procs for 688 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97318025235 -2.97327857789 -2.97327857789 Force two-norm initial, final = 0.020553 1.14767e-09 Force max component initial, final = 0.0199021 8.70533e-10 Final line search alpha, max atom move = 0.5 4.35267e-10 Iterations, force evaluations = 688 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3785 | 4.3785 | 4.3785 | 0.0 | 96.99 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.04 Comm | 0.034529 | 0.034529 | 0.034529 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.02 Other | | 0.09878 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911845 -2.9746378 -2.9746378 -5.3139408 0.9151566 -0.042241011 -16.814738 -2.9746378 0 911900 -2.9747715 -2.9747715 -0.086368681 -0.12235026 -0.068483345 -0.068272441 -2.9747715 0 912000 -2.9747741 -2.9747741 -0.026613938 -0.10518236 0.019989244 0.0053513012 -2.9747741 0 912100 -2.9747742 -2.9747742 -0.036000322 -0.036985455 -0.07778148 0.0067659706 -2.9747742 0 912200 -2.9747742 -2.9747742 -9.795542e-06 -1.6968435e-05 -3.9316759e-06 -8.4865147e-06 -2.9747742 0 912201 -2.9747742 -2.9747742 -9.795542e-06 -1.6968435e-05 -3.9316759e-06 -8.4865147e-06 -2.9747742 0 Loop time of 2.44403 on 1 procs for 356 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97463784698 -2.97477418806 -2.97477418806 Force two-norm initial, final = 0.0239041 3.79763e-07 Force max component initial, final = 0.0231406 1.03376e-07 Final line search alpha, max atom move = 0.5 5.1688e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3669 | 2.3669 | 2.3669 | 0.0 | 96.85 Neigh | 0.0051544 | 0.0051544 | 0.0051544 | 0.0 | 0.21 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.75 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.05314 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912201 -2.9763521 -2.9763521 -6.1598128 0.67858389 -0.064771672 -19.093251 -2.9763521 0 912300 -2.9765275 -2.9765275 -0.62221435 -0.78085827 -1.4707257 0.38494091 -2.9765275 0 912400 -2.9765309 -2.9765309 -0.20999054 -0.21517237 -0.033889047 -0.38091019 -2.9765309 0 912500 -2.9765316 -2.9765316 0.0094217339 0.12438802 0.06935219 -0.16547501 -2.9765316 0 912600 -2.9765318 -2.9765318 -0.086551731 -0.038276384 -0.16810284 -0.05327597 -2.9765318 0 912700 -2.9765318 -2.9765318 0.0033475795 0.028042879 -0.0099912623 -0.0080088784 -2.9765318 0 912800 -2.9765318 -2.9765318 0.00018675456 0.00026697544 -0.00024665609 0.00053994434 -2.9765318 0 912900 -2.9765318 -2.9765318 -6.0295276e-05 -6.0702435e-05 -7.8293406e-06 -0.00011235405 -2.9765318 0 912912 -2.9765318 -2.9765318 -1.1375092e-07 -3.9419099e-07 3.6595843e-07 -3.1302021e-07 -2.9765318 0 Loop time of 4.79523 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97635206372 -2.97653182611 -2.97653182611 Force two-norm initial, final = 0.0271264 1.50209e-08 Force max component initial, final = 0.0262642 3.92488e-09 Final line search alpha, max atom move = 0.5 1.96244e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6512 | 4.6512 | 4.6512 | 0.0 | 97.00 Neigh | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 0.07 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.1044 | | | 2.18 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: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912912 -2.9783201 -2.9783201 -6.8949363 0.36044488 0.033732965 -21.078987 -2.9783201 0 913000 -2.9785367 -2.9785367 0.39665928 1.1598938 -0.88948246 0.91956652 -2.9785367 0 913100 -2.9785448 -2.9785448 -0.23670489 -0.45428318 -0.67624938 0.42041788 -2.9785448 0 913200 -2.9785454 -2.9785454 0.030410884 -0.04367049 -0.03570473 0.17060787 -2.9785454 0 913300 -2.9785455 -2.9785455 -0.0067840425 -0.015902528 0.033167223 -0.037616823 -2.9785455 0 913400 -2.9785455 -2.9785455 0.00091962411 -0.006278808 0.0043114148 0.0047262655 -2.9785455 0 913500 -2.9785455 -2.9785455 -0.00016226469 0.00022871316 -0.00054456209 -0.00017094516 -2.9785455 0 913600 -2.9785455 -2.9785455 1.3774225e-06 3.8219076e-07 3.0705441e-06 6.7953265e-07 -2.9785455 0 913618 -2.9785455 -2.9785455 4.8099879e-10 -9.594561e-08 4.3866371e-08 5.3522236e-08 -2.9785455 0 Loop time of 4.70828 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97832008688 -2.97854553614 -2.97854553614 Force two-norm initial, final = 0.0299432 1.2867e-09 Force max component initial, final = 0.0289806 2.70555e-10 Final line search alpha, max atom move = 0.5 1.35277e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5646 | 4.5646 | 4.5646 | 0.0 | 96.95 Neigh | 0.0044122 | 0.0044122 | 0.0044122 | 0.0 | 0.09 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.01 Other | | 0.1027 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913618 -2.9805219 -2.9805219 -7.5143406 -0.14626748 0.21556313 -22.612317 -2.9805219 0 913700 -2.9807849 -2.9807849 -0.25228696 0.12573826 -0.71552593 -0.1670732 -2.9807849 0 913800 -2.9807862 -2.9807862 0.056217239 0.061920498 0.092286804 0.014444416 -2.9807862 0 913900 -2.9807863 -2.9807863 -0.017539248 -0.077709001 -0.019917474 0.045008732 -2.9807863 0 914000 -2.9807863 -2.9807863 -0.018486242 -0.029185832 -0.0095344834 -0.016738412 -2.9807863 0 914100 -2.9807863 -2.9807863 -0.00018459044 0.0022077102 -0.0018125946 -0.00094888692 -2.9807863 0 914200 -2.9807863 -2.9807863 0.00048380548 0.0013662034 -0.00084747355 0.00093268662 -2.9807863 0 914300 -2.9807863 -2.9807863 -0.00023159937 -0.00020877846 -0.00025318212 -0.00023283752 -2.9807863 0 914400 -2.9807863 -2.9807863 -2.0152593e-06 -2.305427e-05 1.4342938e-05 2.665554e-06 -2.9807863 0 914500 -2.9807863 -2.9807863 -1.772719e-06 -6.9740334e-07 -5.8310916e-06 1.210338e-06 -2.9807863 0 914600 -2.9807863 -2.9807863 -4.0461768e-07 -5.2819678e-07 -2.0731588e-07 -4.7834039e-07 -2.9807863 0 914675 -2.9807863 -2.9807863 -3.8391036e-10 -4.2024517e-10 -4.4771445e-10 -2.8377145e-10 -2.9807863 0 Loop time of 7.0694 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98052185193 -2.98078634651 -2.98078634651 Force two-norm initial, final = 0.0321309 1.12008e-11 Force max component initial, final = 0.0310708 2.39484e-12 Final line search alpha, max atom move = 0.5 1.19742e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8547 | 6.8547 | 6.8547 | 0.0 | 96.96 Neigh | 0.0062909 | 0.0062909 | 0.0062909 | 0.0 | 0.09 Comm | 0.053599 | 0.053599 | 0.053599 | 0.0 | 0.76 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.02 Other | | 0.1535 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914675 -2.9828883 -2.9828883 -7.8859799 -0.87172479 0.5318171 -23.318032 -2.9828883 0 914700 -2.9831245 -2.9831245 4.8955399 10.304031 4.8778286 -0.49523948 -2.9831245 0 914800 -2.9831721 -2.9831721 -0.13266741 0.0019095706 -0.68491835 0.28500655 -2.9831721 0 914900 -2.9831755 -2.9831755 -0.11261941 -0.10130345 -0.23017566 -0.0063791128 -2.9831755 0 915000 -2.9831762 -2.9831762 -0.063717006 -0.089664231 -0.041731753 -0.059755034 -2.9831762 0 915100 -2.9831762 -2.9831762 0.00088686955 0.0085015058 0.0097002982 -0.015541195 -2.9831762 0 915200 -2.9831762 -2.9831762 0.00035750626 0.00038686214 0.0004228055 0.00026285113 -2.9831762 0 915300 -2.9831762 -2.9831762 7.5275568e-05 7.1093071e-06 8.7039723e-05 0.00013167767 -2.9831762 0 915381 -2.9831762 -2.9831762 6.7025774e-09 -1.3829651e-07 2.3349769e-07 -7.5093447e-08 -2.9831762 0 Loop time of 4.6901 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98288827557 -2.98317620149 -2.98317620149 Force two-norm initial, final = 0.0331774 5.7106e-09 Force max component initial, final = 0.0320211 1.05031e-09 Final line search alpha, max atom move = 0.5 5.25156e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5388 | 4.5388 | 4.5388 | 0.0 | 96.77 Neigh | 0.010742 | 0.010742 | 0.010742 | 0.0 | 0.23 Comm | 0.036112 | 0.036112 | 0.036112 | 0.0 | 0.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.1036 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915381 -2.9852936 -2.9852936 -7.9498256 -1.8767199 0.9722599 -22.945017 -2.9852936 0 915400 -2.9855335 -2.9855335 0.42179928 1.0518452 -0.82149293 1.0350456 -2.9855335 0 915500 -2.9855729 -2.9855729 -0.71386865 -1.0526278 -0.24335211 -0.845626 -2.9855729 0 915600 -2.9855736 -2.9855736 0.025243597 0.047131284 -0.00023361458 0.028833121 -2.9855736 0 915700 -2.9855736 -2.9855736 -0.010380563 -0.019441557 -0.0055819409 -0.0061181925 -2.9855736 0 915800 -2.9855736 -2.9855736 0.0032681875 0.0050561967 0.0012351466 0.0035132192 -2.9855736 0 915900 -2.9855736 -2.9855736 -2.2102569e-05 -0.00014286459 0.00020895629 -0.0001323994 -2.9855736 0 916000 -2.9855736 -2.9855736 -6.4739432e-05 -0.00010681911 -4.5071182e-05 -4.2327999e-05 -2.9855736 0 916100 -2.9855736 -2.9855736 -1.6707712e-06 -4.1653725e-06 5.2567914e-06 -6.1037325e-06 -2.9855736 0 916200 -2.9855736 -2.9855736 8.3737095e-08 4.6396465e-08 1.0193696e-07 1.0287786e-07 -2.9855736 0 916300 -2.9855736 -2.9855736 -1.0703325e-07 -7.214434e-08 -1.912563e-07 -5.7699119e-08 -2.9855736 0 916400 -2.9855736 -2.9855736 1.7277261e-10 3.068313e-10 6.7336713e-11 1.4414982e-10 -2.9855736 0 916426 -2.9855736 -2.9855736 4.944475e-10 4.9185565e-10 1.158863e-10 8.7560054e-10 -2.9855736 0 Loop time of 6.9948 on 1 procs for 1045 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 = -2.9852936262 -2.98557362382 -2.98557362382 Force two-norm initial, final = 0.0327464 1.39603e-12 Force max component initial, final = 0.0314895 1.20178e-12 Final line search alpha, max atom move = 1 1.20178e-12 Iterations, force evaluations = 1045 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7784 | 6.7784 | 6.7784 | 0.0 | 96.91 Neigh | 0.010944 | 0.010944 | 0.010944 | 0.0 | 0.16 Comm | 0.053138 | 0.053138 | 0.053138 | 0.0 | 0.76 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.02 Other | | 0.151 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916426 -2.9875234 -2.9875234 -7.1040584 -2.93468 1.8881102 -20.265606 -2.9875234 0 916500 -2.9877441 -2.9877441 -0.57243948 -0.48259962 -0.19650554 -1.0382133 -2.9877441 0 916600 -2.9877465 -2.9877465 -0.15033324 -0.17797492 -0.11731897 -0.15570582 -2.9877465 0 916700 -2.987747 -2.987747 -0.092971167 -0.10241677 -0.085434846 -0.091061889 -2.987747 0 916800 -2.9877472 -2.9877472 0.0063003249 0.13366174 -0.16046093 0.04570017 -2.9877472 0 916900 -2.9877472 -2.9877472 -0.0018771272 0.0034750731 -0.0046608644 -0.0044455902 -2.9877472 0 917000 -2.9877472 -2.9877472 0.00013621814 0.00014339898 9.7076158e-05 0.00016817927 -2.9877472 0 917100 -2.9877472 -2.9877472 -1.7175896e-06 -2.2878112e-06 -1.4713267e-06 -1.393631e-06 -2.9877472 0 917132 -2.9877472 -2.9877472 -4.8782857e-10 6.7109676e-10 -5.9057868e-09 3.7712043e-09 -2.9877472 0 Loop time of 4.69248 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9875233796 -2.9877471951 -2.9877471951 Force two-norm initial, final = 0.0292397 1.6087e-10 Force max component initial, final = 0.0277961 3.23936e-11 Final line search alpha, max atom move = 0.5 1.61968e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5473 | 4.5473 | 4.5473 | 0.0 | 96.91 Neigh | 0.0070457 | 0.0070457 | 0.0070457 | 0.0 | 0.15 Comm | 0.03584 | 0.03584 | 0.03584 | 0.0 | 0.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.02 Other | | 0.1013 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917132 -2.9892843 -2.9892843 -5.6395632 -4.1241592 2.8932201 -15.687751 -2.9892843 0 917200 -2.9894069 -2.9894069 0.82709797 1.4457223 0.53640304 0.49916853 -2.9894069 0 917300 -2.9894143 -2.9894143 -0.42022881 -0.11580752 -0.84460127 -0.30027763 -2.9894143 0 917400 -2.9894152 -2.9894152 -0.066083437 0.012339506 -0.12409396 -0.08649586 -2.9894152 0 917500 -2.9894153 -2.9894153 0.010834694 0.017204903 0.0045298344 0.010769343 -2.9894153 0 917600 -2.9894153 -2.9894153 -0.0025051694 0.0046292893 -0.0023280478 -0.0098167499 -2.9894153 0 917700 -2.9894153 -2.9894153 -0.0016989752 -0.0075005415 -0.007267424 0.0096710399 -2.9894153 0 917800 -2.9894153 -2.9894153 0.00010698721 0.00014666882 0.00077339377 -0.00059910097 -2.9894153 0 917900 -2.9894153 -2.9894153 -0.00067892632 4.4752999e-05 -0.0013174614 -0.0007640706 -2.9894153 0 918000 -2.9894153 -2.9894153 0.00022545336 0.00017707516 0.00028413387 0.00021515106 -2.9894153 0 918100 -2.9894153 -2.9894153 -1.0433123e-06 -8.4444125e-06 5.2533546e-06 6.1120935e-08 -2.9894153 0 918189 -2.9894153 -2.9894153 -3.0449568e-09 6.892173e-09 -2.662782e-08 1.0600776e-08 -2.9894153 0 Loop time of 7.02693 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98928426076 -2.98941530319 -2.98941530319 Force two-norm initial, final = 0.0233703 3.00921e-09 Force max component initial, final = 0.0215064 9.30438e-10 Final line search alpha, max atom move = 0.5 4.65219e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.815 | 6.815 | 6.815 | 0.0 | 96.98 Neigh | 0.0067289 | 0.0067289 | 0.0067289 | 0.0 | 0.10 Comm | 0.05274 | 0.05274 | 0.05274 | 0.0 | 0.75 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.02 Other | | 0.1509 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918189 -2.9902972 -2.9902972 -3.296021 -5.1233839 4.0201038 -8.7847831 -2.9902972 0 918200 -2.9903307 -2.9903307 0.35759401 0.38292276 0.21433348 0.4755258 -2.9903307 0 918300 -2.990338 -2.990338 0.28186467 0.21635458 0.33896275 0.29027668 -2.990338 0 918400 -2.9903383 -2.9903383 0.03684394 0.014210791 0.025092065 0.071228963 -2.9903383 0 918500 -2.9903383 -2.9903383 -0.00014474709 -0.028513554 -0.0030766715 0.031155984 -2.9903383 0 918600 -2.9903383 -2.9903383 -1.5748757e-05 0.00075813782 0.00081874765 -0.0016241317 -2.9903383 0 918644 -2.9903383 -2.9903383 -0.00064203524 -0.00084987399 -0.00087581242 -0.00020041931 -2.9903383 0 Loop time of 3.03241 on 1 procs for 455 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 = -2.99029720698 -2.99033831781 -2.99033831781 Force two-norm initial, final = 0.0153666 1.86759e-06 Force max component initial, final = 0.0120387 1.19973e-06 Final line search alpha, max atom move = 1 1.19973e-06 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9373 | 2.9373 | 2.9373 | 0.0 | 96.86 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.13 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 0.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.02 Other | | 0.0673 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918644 -2.9904549 -2.9904549 -0.56253383 -5.483265 5.1141107 -1.3184471 -2.9904549 0 918700 -2.9904572 -2.9904572 -0.037087769 -0.016628221 -0.037293375 -0.057341713 -2.9904572 0 918800 -2.9904573 -2.9904573 0.00034723814 8.5414805e-05 0.0010828561 -0.00012655649 -2.9904573 0 918900 -2.9904573 -2.9904573 4.7739996e-05 -9.6998994e-05 0.00021194594 2.8273038e-05 -2.9904573 0 919000 -2.9904573 -2.9904573 8.3113261e-07 7.4279814e-07 3.3012293e-07 1.4204768e-06 -2.9904573 0 919100 -2.9904573 -2.9904573 2.1956893e-06 3.0051433e-06 3.8635633e-07 3.1955683e-06 -2.9904573 0 919200 -2.9904573 -2.9904573 -1.8482646e-07 -2.5599204e-07 6.3847572e-08 -3.6233492e-07 -2.9904573 0 919300 -2.9904573 -2.9904573 4.6567769e-08 7.2131132e-08 -5.0154423e-08 1.177266e-07 -2.9904573 0 919350 -2.9904573 -2.9904573 3.7889803e-11 6.9086965e-11 2.5905832e-10 -2.1447587e-10 -2.9904573 0 Loop time of 4.72662 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99045489817 -2.99045725378 -2.99045725378 Force two-norm initial, final = 0.0104394 1.77173e-11 Force max component initial, final = 0.00751275 3.82635e-12 Final line search alpha, max atom move = 0.5 1.91318e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5895 | 4.5895 | 4.5895 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035547 | 0.035547 | 0.035547 | 0.0 | 0.75 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.1007 | | | 2.13 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919350 -2.9898991 -2.9898991 1.9196925 -5.2657967 5.5637845 5.4610897 -2.9898991 0 919400 -2.989915 -2.989915 0.0090919394 0.0074375084 -0.076921039 0.096759349 -2.989915 0 919500 -2.9899155 -2.9899155 -0.02874328 -0.029741325 -0.049696738 -0.0067917766 -2.9899155 0 919600 -2.9899155 -2.9899155 -0.0014899398 -0.00038544044 -0.0039408981 -0.00014348105 -2.9899155 0 919700 -2.9899155 -2.9899155 -0.0024005999 -0.0034819078 -0.0026826876 -0.0010372042 -2.9899155 0 919800 -2.9899155 -2.9899155 0.00028164105 0.00020778551 0.00021613291 0.00042100473 -2.9899155 0 919900 -2.9899155 -2.9899155 1.9050185e-05 6.4613777e-05 5.8827684e-05 -6.6290907e-05 -2.9899155 0 920000 -2.9899155 -2.9899155 -1.3510792e-06 -9.3298151e-07 -9.1158723e-07 -2.2086687e-06 -2.9899155 0 920063 -2.9899155 -2.9899155 -1.2996565e-09 6.242946e-08 -1.7598147e-07 1.0965304e-07 -2.9899155 0 Loop time of 4.80434 on 1 procs for 713 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9898990671 -2.98991546328 -2.98991546328 Force two-norm initial, final = 0.0130712 4.58903e-10 Force max component initial, final = 0.00762281 2.41084e-10 Final line search alpha, max atom move = 0.5 1.20542e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6602 | 4.6602 | 4.6602 | 0.0 | 97.00 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.04 Comm | 0.036461 | 0.036461 | 0.036461 | 0.0 | 0.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.105 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920063 -2.988924 -2.988924 3.7044572 -4.5212665 5.6071575 10.027481 -2.988924 0 920100 -2.9889662 -2.9889662 0.1457621 -0.16988572 -0.6511844 1.2583564 -2.9889662 0 920200 -2.9889704 -2.9889704 0.28317946 -0.0006279805 0.51445864 0.33570773 -2.9889704 0 920300 -2.9889711 -2.9889711 0.042863103 0.10953141 0.050696223 -0.031638327 -2.9889711 0 920400 -2.9889711 -2.9889711 0.0067608331 0.0043245181 -0.016602226 0.032560207 -2.9889711 0 920500 -2.9889711 -2.9889711 -0.00080407317 -0.0021163135 -0.00073630931 0.00044040333 -2.9889711 0 920573 -2.9889711 -2.9889711 7.1672163e-06 1.4466304e-05 7.0874362e-06 -5.2091375e-08 -2.9889711 0 Loop time of 3.42473 on 1 procs for 510 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98892404319 -2.98897111507 -2.98897111507 Force two-norm initial, final = 0.017349 2.87572e-08 Force max component initial, final = 0.0137399 1.98307e-08 Final line search alpha, max atom move = 0.5 9.91536e-09 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3209 | 3.3209 | 3.3209 | 0.0 | 96.97 Neigh | 0.0035555 | 0.0035555 | 0.0035555 | 0.0 | 0.10 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 0.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Other | | 0.07393 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920573 -2.9878102 -2.9878102 4.3034799 -3.9453834 5.1408261 11.714997 -2.9878102 0 920600 -2.9878667 -2.9878667 -1.656455 -2.8332329 -0.41981111 -1.716321 -2.9878667 0 920700 -2.9878725 -2.9878725 -0.0068104525 -0.031990024 -0.01213336 0.023692026 -2.9878725 0 920800 -2.9878725 -2.9878725 0.0015713148 -0.00026517666 0.0080451207 -0.0030659996 -2.9878725 0 920900 -2.9878725 -2.9878725 -0.00088108548 -0.00037591189 -0.0020948262 -0.00017251831 -2.9878725 0 921000 -2.9878725 -2.9878725 0.00060242563 0.0015922331 -0.00092979924 0.001144843 -2.9878725 0 921100 -2.9878725 -2.9878725 0.00013150741 0.00034817637 0.0007310566 -0.00068471072 -2.9878725 0 921192 -2.9878725 -2.9878725 0.00034557104 0.0005255244 2.4786772e-05 0.00048640195 -2.9878725 0 Loop time of 4.12025 on 1 procs for 619 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 = -2.98781021123 -2.98787252519 -2.98787252519 Force two-norm initial, final = 0.0188912 1.11121e-06 Force max component initial, final = 0.0160557 7.20545e-07 Final line search alpha, max atom move = 1 7.20545e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9945 | 3.9945 | 3.9945 | 0.0 | 96.95 Neigh | 0.0039067 | 0.0039067 | 0.0039067 | 0.0 | 0.09 Comm | 0.031397 | 0.031397 | 0.031397 | 0.0 | 0.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Other | | 0.08973 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921192 -2.986742 -2.986742 4.17987 -3.195245 4.3746885 11.360167 -2.986742 0 921200 -2.9867834 -2.9867834 0.33839287 0.39473428 -0.26234277 0.88278709 -2.9867834 0 921300 -2.986801 -2.986801 0.044284882 0.043795865 0.010969044 0.078089736 -2.986801 0 921400 -2.986801 -2.986801 0.021258927 0.0097022986 0.022804571 0.031269911 -2.986801 0 921500 -2.986801 -2.986801 0.016290107 0.0044519639 0.016774113 0.027644245 -2.986801 0 921600 -2.986801 -2.986801 0.0012625149 0.0016097365 0.0011349858 0.0010428222 -2.986801 0 921700 -2.986801 -2.986801 -4.3132009e-06 -2.6057747e-05 -3.7929102e-06 1.6911054e-05 -2.986801 0 921800 -2.986801 -2.986801 -6.0756282e-06 1.3630431e-06 8.0972544e-06 -2.7687182e-05 -2.986801 0 921898 -2.986801 -2.986801 2.3421875e-09 1.9413655e-09 3.244854e-09 1.8403429e-09 -2.986801 0 Loop time of 4.77497 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98674202857 -2.98680104095 -2.98680104095 Force two-norm initial, final = 0.0178015 1.89802e-10 Force max component initial, final = 0.0155732 4.20559e-11 Final line search alpha, max atom move = 0.5 2.10279e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6268 | 4.6268 | 4.6268 | 0.0 | 96.90 Neigh | 0.005774 | 0.005774 | 0.005774 | 0.0 | 0.12 Comm | 0.036233 | 0.036233 | 0.036233 | 0.0 | 0.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1053 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921898 -2.9858279 -2.9858279 3.5473496 -2.5307145 3.3822633 9.7905 -2.9858279 0 921900 -2.9858309 -2.9858309 0.15700867 1.5150905 0.54899665 -1.5930612 -2.9858309 0 922000 -2.9858717 -2.9858717 0.13275064 0.11248573 0.25732689 0.0284393 -2.9858717 0 922100 -2.9858719 -2.9858719 -0.0077888025 0.040192972 -0.0028730147 -0.060686365 -2.9858719 0 922200 -2.9858719 -2.9858719 -0.011849 -0.021792477 -0.008748359 -0.005006163 -2.9858719 0 922300 -2.9858719 -2.9858719 0.0052072836 0.0065235268 0.0087435741 0.00035474987 -2.9858719 0 922400 -2.9858719 -2.9858719 0.00017912877 0.0022000417 0.0030975583 -0.0047602136 -2.9858719 0 922500 -2.9858719 -2.9858719 -0.0028198086 -0.00093818646 -0.0011796743 -0.006341565 -2.9858719 0 922600 -2.9858719 -2.9858719 -6.0316336e-05 -4.3565072e-05 -7.117233e-05 -6.6211605e-05 -2.9858719 0 922604 -2.9858719 -2.9858719 6.5574627e-08 1.8026171e-06 -1.4773021e-06 -1.285911e-07 -2.9858719 0 Loop time of 4.70484 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98582790433 -2.98587193093 -2.98587193093 Force two-norm initial, final = 0.0151026 1.0712e-07 Force max component initial, final = 0.0134248 1.96358e-08 Final line search alpha, max atom move = 0.5 9.81789e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.562 | 4.562 | 4.562 | 0.0 | 96.96 Neigh | 0.0035627 | 0.0035627 | 0.0035627 | 0.0 | 0.08 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.77 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52232 ave 52232 max 52232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52232 Ave neighs/atom = 450.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922604 -2.9851236 -2.9851236 2.7765893 -1.7465849 2.4647865 7.6115662 -2.9851236 0 922700 -2.9851502 -2.9851502 0.10371998 0.16880941 0.0975119 0.044838636 -2.9851502 0 922800 -2.9851502 -2.9851502 -0.023364347 -0.0075156934 -0.029883102 -0.032694244 -2.9851502 0 922900 -2.9851502 -2.9851502 0.00013590587 0.00073844657 0.00018783731 -0.00051856627 -2.9851502 0 922960 -2.9851502 -2.9851502 -1.9609594e-07 -8.3047871e-07 5.7312668e-07 -3.3093581e-07 -2.9851502 0 Loop time of 2.40357 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98512355783 -2.98515022187 -2.98515022187 Force two-norm initial, final = 0.0116056 6.36973e-08 Force max component initial, final = 0.0104393 1.24364e-08 Final line search alpha, max atom move = 0.5 6.21819e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3285 | 2.3285 | 2.3285 | 0.0 | 96.88 Neigh | 0.004441 | 0.004441 | 0.004441 | 0.0 | 0.18 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 0.76 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.05197 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922960 -2.9846585 -2.9846585 1.9616016 -1.0911623 1.7711999 5.2047671 -2.9846585 0 923000 -2.9846698 -2.9846698 -0.025991802 0.12557636 -0.032938289 -0.17061347 -2.9846698 0 923100 -2.9846706 -2.9846706 -0.02622891 -0.15954175 -0.013529881 0.094384898 -2.9846706 0 923200 -2.9846707 -2.9846707 0.0065732477 0.019117886 0.0045774531 -0.0039755963 -2.9846707 0 923300 -2.9846707 -2.9846707 -0.0054453503 -0.0073088125 -0.0042717372 -0.0047555011 -2.9846707 0 923400 -2.9846707 -2.9846707 0.00032635342 -3.1482919e-05 0.00038077293 0.00062977025 -2.9846707 0 923426 -2.9846707 -2.9846707 4.7105862e-05 -0.00017593858 0.0002109886 0.00010626757 -2.9846707 0 Loop time of 3.10763 on 1 procs for 466 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 = -2.98465854502 -2.98467066712 -2.98467066712 Force two-norm initial, final = 0.00792961 4.18243e-07 Force max component initial, final = 0.00713957 2.89451e-07 Final line search alpha, max atom move = 1 2.89451e-07 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0144 | 3.0144 | 3.0144 | 0.0 | 97.00 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.06 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.02 Other | | 0.0675 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923426 -2.984447 -2.984447 0.79920029 -0.63753209 0.71509892 2.320034 -2.984447 0 923500 -2.9844495 -2.9844495 -0.056717674 -0.060703085 -0.074541179 -0.034908756 -2.9844495 0 923600 -2.9844495 -2.9844495 -0.0020387558 -0.0064996963 0.0037632929 -0.003379864 -2.9844495 0 923700 -2.9844495 -2.9844495 0.0063534501 0.0021836314 0.010513366 0.0063633533 -2.9844495 0 923800 -2.9844495 -2.9844495 0.00049569878 0.0011250711 0.00035397391 8.0513006e-06 -2.9844495 0 923900 -2.9844495 -2.9844495 -6.1797216e-05 8.8125057e-05 -0.00016599351 -0.00010752319 -2.9844495 0 924000 -2.9844495 -2.9844495 1.5489649e-06 -4.6627934e-06 -1.801416e-06 1.1111104e-05 -2.9844495 0 924100 -2.9844495 -2.9844495 -1.0904631e-08 -5.2270123e-07 8.0388984e-07 -3.139025e-07 -2.9844495 0 924137 -2.9844495 -2.9844495 9.1238993e-11 -3.7903508e-09 2.5376871e-08 -2.1312803e-08 -2.9844495 0 Loop time of 4.73309 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98444696615 -2.98444951169 -2.98444951169 Force two-norm initial, final = 0.00355643 6.83333e-11 Force max component initial, final = 0.00318287 3.48162e-11 Final line search alpha, max atom move = 0.5 1.74081e-11 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.596 | 4.596 | 4.596 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 0.74 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.1013 | | | 2.14 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: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924137 -2.984492 -2.984492 -0.1480474 0.089879886 -0.12441126 -0.40961084 -2.984492 0 924200 -2.9844921 -2.9844921 0.0078618169 0.016815341 -0.017948164 0.024718274 -2.9844921 0 924300 -2.9844921 -2.9844921 0.0095416691 0.0067378767 0.010658453 0.011228678 -2.9844921 0 924400 -2.9844921 -2.9844921 0.00081688247 0.0012207641 0.0010346717 0.00019521159 -2.9844921 0 924500 -2.9844921 -2.9844921 -0.00052810494 -0.00072933727 -7.6997317e-05 -0.00077798022 -2.9844921 0 924512 -2.9844921 -2.9844921 1.6489566e-05 3.1741281e-05 -1.1856375e-05 2.9583794e-05 -2.9844921 0 Loop time of 2.46883 on 1 procs for 375 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98449198767 -2.98449206262 -2.98449206262 Force two-norm initial, final = 0.000618226 2.74659e-07 Force max component initial, final = 0.000561977 6.04983e-08 Final line search alpha, max atom move = 0.5 3.02491e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3954 | 2.3954 | 2.3954 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 0.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.0542 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924512 -2.9847922 -2.9847922 -1.1208361 0.71822737 -0.97697621 -3.1037594 -2.9847922 0 924600 -2.9847967 -2.9847967 -0.13458898 -0.2153224 -0.044983888 -0.14346065 -2.9847967 0 924700 -2.9847968 -2.9847968 -0.00018569199 -0.010431815 0.010007287 -0.00013254745 -2.9847968 0 924800 -2.9847968 -2.9847968 0.0041457612 0.0014461872 0.0070152689 0.0039758274 -2.9847968 0 924900 -2.9847968 -2.9847968 -0.00010909305 0.00018706657 0.00045713643 -0.00097148215 -2.9847968 0 925000 -2.9847968 -2.9847968 -9.7107877e-05 -0.00029488946 -0.00038775218 0.00039131801 -2.9847968 0 925078 -2.9847968 -2.9847968 -3.8526954e-06 -1.0608358e-05 -5.7205645e-06 4.7708367e-06 -2.9847968 0 Loop time of 3.76075 on 1 procs for 566 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98479224857 -2.98479679877 -2.98479679877 Force two-norm initial, final = 0.00471628 2.06914e-08 Force max component initial, final = 0.00425825 1.45529e-08 Final line search alpha, max atom move = 0.5 7.27646e-09 Iterations, force evaluations = 566 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6501 | 3.6501 | 3.6501 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 0.77 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.02 Other | | 0.08101 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925078 -2.9853436 -2.9853436 -2.0563161 1.2880893 -1.8048391 -5.6521985 -2.9853436 0 925100 -2.9853575 -2.9853575 -0.24125715 -0.40699095 -0.42215577 0.10537527 -2.9853575 0 925200 -2.9853589 -2.9853589 -0.0042127994 0.00027659323 0.00089896929 -0.013813961 -2.9853589 0 925300 -2.9853589 -2.9853589 0.0013075843 0.00091442861 0.0014762374 0.0015320868 -2.9853589 0 925400 -2.9853589 -2.9853589 -3.4428974e-05 -5.7424746e-05 -4.6284198e-05 4.220231e-07 -2.9853589 0 925434 -2.9853589 -2.9853589 -3.2652147e-08 1.1990892e-06 -1.1789482e-06 -1.1809739e-07 -2.9853589 0 Loop time of 2.32775 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98534356017 -2.98535886396 -2.98535886396 Force two-norm initial, final = 0.00859266 1.58192e-08 Force max component initial, final = 0.00775404 3.44352e-09 Final line search alpha, max atom move = 0.5 1.72176e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2578 | 2.2578 | 2.2578 | 0.0 | 97.00 Neigh | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.08 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.04988 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 925434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925434 -2.986124 -2.986124 -2.8460888 1.8623902 -2.5865762 -7.8140803 -2.986124 0 925500 -2.9861527 -2.9861527 -0.080074492 -0.026270769 0.35446347 -0.56841618 -2.9861527 0 925600 -2.9861541 -2.9861541 0.0035512066 0.19916747 -0.034736586 -0.15377727 -2.9861541 0 925700 -2.9861542 -2.9861542 0.022193964 0.065728775 0.0080866172 -0.0072334986 -2.9861542 0 925800 -2.9861542 -2.9861542 -0.0044681821 -0.00068858242 -0.0085582607 -0.0041577031 -2.9861542 0 925900 -2.9861542 -2.9861542 -0.00026123095 -0.0044933716 0.010130683 -0.0064210038 -2.9861542 0 926000 -2.9861542 -2.9861542 0.00021470204 -0.001774843 0.0041251618 -0.0017062127 -2.9861542 0 926100 -2.9861542 -2.9861542 0.0038160994 0.0071185368 0.00054538246 0.003784379 -2.9861542 0 926200 -2.9861542 -2.9861542 0.00159002 0.0010990742 -1.4546243e-05 0.0036855321 -2.9861542 0 926300 -2.9861542 -2.9861542 4.1777315e-05 5.285396e-05 7.7691047e-05 -5.2130621e-06 -2.9861542 0 926400 -2.9861542 -2.9861542 1.9075734e-07 1.5548999e-07 -1.660767e-08 4.333897e-07 -2.9861542 0 926495 -2.9861542 -2.9861542 -1.0006825e-10 -8.5614368e-11 2.1648641e-11 -2.3623904e-10 -2.9861542 0 Loop time of 7.03148 on 1 procs for 1061 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9861239545 -2.98615424691 -2.98615424691 Force two-norm initial, final = 0.0119479 2.2118e-11 Force max component initial, final = 0.0107184 4.40082e-12 Final line search alpha, max atom move = 0.5 2.20041e-12 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8213 | 6.8213 | 6.8213 | 0.0 | 97.01 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 0.76 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.02 Other | | 0.1535 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 926495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926495 -2.9870952 -2.9870952 -3.5354666 2.4245688 -3.404762 -9.6262064 -2.9870952 0 926500 -2.9871253 -2.9871253 1.4974213 2.1534567 6.3332732 -3.9944659 -2.9871253 0 926600 -2.98714 -2.98714 0.11919629 0.20991802 -0.31954552 0.46721636 -2.98714 0 926700 -2.9871415 -2.9871415 -0.034415851 0.12612604 -0.091309519 -0.13806407 -2.9871415 0 926800 -2.9871416 -2.9871416 0.009081583 0.018673476 -0.041945717 0.05051699 -2.9871416 0 926900 -2.9871417 -2.9871417 -0.032157153 -0.0036042136 -0.014640868 -0.078226378 -2.9871417 0 927000 -2.9871417 -2.9871417 -0.00085315268 -0.00078187769 -0.0009676807 -0.00080989965 -2.9871417 0 927100 -2.9871417 -2.9871417 -0.00012159011 -0.00014067143 -0.0001272944 -9.680451e-05 -2.9871417 0 927200 -2.9871417 -2.9871417 -5.8048948e-10 4.1283881e-08 -2.3508347e-07 1.9205813e-07 -2.9871417 0 927202 -2.9871417 -2.9871417 1.908277e-08 5.7992362e-08 -1.9754837e-07 1.9680432e-07 -2.9871417 0 Loop time of 4.72688 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98709517973 -2.98714166661 -2.98714166661 Force two-norm initial, final = 0.0148458 3.73653e-09 Force max component initial, final = 0.0132016 7.49979e-10 Final line search alpha, max atom move = 0.5 3.74989e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5847 | 4.5847 | 4.5847 | 0.0 | 96.99 Neigh | 0.002367 | 0.002367 | 0.002367 | 0.0 | 0.05 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 0.76 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.01 Other | | 0.1028 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 927202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927202 -2.9881868 -2.9881868 -3.8337889 3.1336529 -4.1194093 -10.51561 -2.9881868 0 927300 -2.9882423 -2.9882423 0.29191 0.58182217 0.6877564 -0.39384856 -2.9882423 0 927400 -2.9882439 -2.9882439 0.014392012 -0.13914343 0.06523047 0.117089 -2.9882439 0 927500 -2.988244 -2.988244 -0.025876868 -0.0056338508 -0.056496753 -0.015499999 -2.988244 0 927600 -2.988244 -2.988244 -0.0064147695 -0.0088043552 -0.0083240058 -0.0021159476 -2.988244 0 927700 -2.988244 -2.988244 -1.8649024e-06 0.00011546173 8.140668e-05 -0.00020246312 -2.988244 0 927800 -2.988244 -2.988244 3.1908943e-05 3.7640928e-06 1.0371165e-05 8.1591573e-05 -2.988244 0 927900 -2.988244 -2.988244 -8.5654467e-06 -1.1053296e-05 -1.0205446e-05 -4.4375982e-06 -2.988244 0 927908 -2.988244 -2.988244 3.1168598e-09 -5.9945463e-07 6.5668105e-07 -4.7875847e-08 -2.988244 0 Loop time of 4.76019 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98818679406 -2.98824402743 -2.98824402743 Force two-norm initial, final = 0.0165684 3.62204e-09 Force max component initial, final = 0.014418 9.00231e-10 Final line search alpha, max atom move = 0.5 4.50115e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6118 | 4.6118 | 4.6118 | 0.0 | 96.88 Neigh | 0.0059752 | 0.0059752 | 0.0059752 | 0.0 | 0.13 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1055 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927908 -2.9892724 -2.9892724 -3.8253714 3.7370048 -4.7742965 -10.438823 -2.9892724 0 928000 -2.9893284 -2.9893284 -0.0098430001 0.054165309 -0.012206554 -0.071487755 -2.9893284 0 928100 -2.9893284 -2.9893284 -0.01703725 -0.014430333 -0.029616615 -0.0070648011 -2.9893284 0 928200 -2.9893284 -2.9893284 8.8712313e-06 -2.4017043e-06 -5.3231557e-06 3.4338554e-05 -2.9893284 0 928263 -2.9893284 -2.9893284 -6.1984298e-09 -2.2365457e-08 1.8295872e-08 -1.4525704e-08 -2.9893284 0 Loop time of 2.33569 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98927235261 -2.98932842139 -2.98932842139 Force two-norm initial, final = 0.0170174 2.36338e-09 Force max component initial, final = 0.0143092 5.88518e-10 Final line search alpha, max atom move = 0.5 2.94259e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2603 | 2.2603 | 2.2603 | 0.0 | 96.77 Neigh | 0.0056381 | 0.0056381 | 0.0056381 | 0.0 | 0.24 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 0.77 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Other | | 0.05143 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928263 -2.9901542 -2.9901542 -3.034199 4.4773279 -5.2146461 -8.3652787 -2.9901542 0 928300 -2.9901887 -2.9901887 0.29483402 0.172179 0.31123831 0.40108475 -2.9901887 0 928400 -2.9901907 -2.9901907 0.011948953 -0.094966487 -0.084348691 0.21516204 -2.9901907 0 928500 -2.9901908 -2.9901908 -0.018001232 -0.095595922 -0.066310965 0.10790319 -2.9901908 0 928600 -2.9901909 -2.9901909 0.0055084816 -0.0035304754 -0.021279417 0.041335337 -2.9901909 0 928700 -2.9901909 -2.9901909 -0.012292001 -0.013690126 0.0036030188 -0.026788895 -2.9901909 0 928800 -2.9901909 -2.9901909 0.0045746248 0.0091232699 0.0051739223 -0.00057331795 -2.9901909 0 928900 -2.9901909 -2.9901909 5.9267176e-05 3.6191627e-05 -4.5522959e-05 0.00018713286 -2.9901909 0 928969 -2.9901909 -2.9901909 9.5139437e-07 9.3738721e-06 -3.7936026e-06 -2.7260863e-06 -2.9901909 0 Loop time of 4.65818 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99015421004 -2.99019090874 -2.99019090874 Force two-norm initial, final = 0.0151769 2.14409e-07 Force max component initial, final = 0.011464 6.80395e-08 Final line search alpha, max atom move = 0.5 3.40198e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5194 | 4.5194 | 4.5194 | 0.0 | 97.02 Neigh | 0.003526 | 0.003526 | 0.003526 | 0.0 | 0.08 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 0.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.09947 | | | 2.14 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: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928969 -2.9905609 -2.9905609 -1.2234038 5.1248877 -5.2712328 -3.5238664 -2.9905609 0 929000 -2.9905691 -2.9905691 0.49205521 0.77867358 0.68049828 0.01699379 -2.9905691 0 929100 -2.9905695 -2.9905695 -0.032845848 -0.051527764 -0.007214738 -0.039795043 -2.9905695 0 929200 -2.9905695 -2.9905695 -0.00019291631 -0.0028562765 -0.0018093455 0.0040868732 -2.9905695 0 929300 -2.9905695 -2.9905695 -0.0013436993 -0.0016199707 -0.0016998198 -0.00071130743 -2.9905695 0 929324 -2.9905695 -2.9905695 -3.9873227e-07 -0.00010063665 9.3866427e-05 5.5740273e-06 -2.9905695 0 Loop time of 2.31864 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99056092231 -2.99056948686 -2.99056948686 Force two-norm initial, final = 0.0112639 2.58748e-07 Force max component initial, final = 0.00722249 1.37845e-07 Final line search alpha, max atom move = 0.5 6.89223e-08 Iterations, force evaluations = 355 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2505 | 2.2505 | 2.2505 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Other | | 0.04993 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929324 -2.9902172 -2.9902172 1.3999368 5.5085959 -4.9175953 3.6088098 -2.9902172 0 929400 -2.9902243 -2.9902243 0.053403144 0.034889722 0.058058328 0.067261383 -2.9902243 0 929500 -2.9902244 -2.9902244 0.0012945914 0.00054351779 0.005614765 -0.0022745086 -2.9902244 0 929600 -2.9902244 -2.9902244 -0.0013747374 -0.001020651 -0.00035054468 -0.0027530165 -2.9902244 0 929683 -2.9902244 -2.9902244 5.6880802e-05 -3.6275966e-05 2.1187533e-05 0.00018573084 -2.9902244 0 Loop time of 2.31075 on 1 procs for 359 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99021716306 -2.99022440113 -2.99022440113 Force two-norm initial, final = 0.0113378 3.3257e-07 Force max component initial, final = 0.00754716 2.54459e-07 Final line search alpha, max atom move = 0.5 1.2723e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2417 | 2.2417 | 2.2417 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 0.82 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.02 Other | | 0.04959 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929683 -2.9889962 -2.9889962 4.404418 5.3406021 -4.1271473 11.999799 -2.9889962 0 929700 -2.9890547 -2.9890547 -0.33213109 -0.011312047 -1.2542461 0.26916491 -2.9890547 0 929800 -2.9890638 -2.9890638 -0.42450688 -0.62889908 -0.39382881 -0.25079277 -2.9890638 0 929900 -2.989064 -2.989064 -0.031870982 -0.031043429 0.021914082 -0.086483598 -2.989064 0 930000 -2.989064 -2.989064 0.019102188 0.038811655 0.039442895 -0.020947988 -2.989064 0 930100 -2.989064 -2.989064 0.0026843813 0.001385567 0.00059132307 0.0060762538 -2.989064 0 930200 -2.989064 -2.989064 0.00027877567 0.00032490752 0.00031239863 0.00019902086 -2.989064 0 930209 -2.989064 -2.989064 -4.9919041e-05 -6.0984206e-05 -0.00010413068 1.535776e-05 -2.989064 0 Loop time of 3.52976 on 1 procs for 526 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 = -2.98899617849 -2.98906398623 -2.98906398623 Force two-norm initial, final = 0.0194416 1.73681e-07 Force max component initial, final = 0.0164419 1.42739e-07 Final line search alpha, max atom move = 1 1.42739e-07 Iterations, force evaluations = 526 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4193 | 3.4193 | 3.4193 | 0.0 | 96.87 Neigh | 0.0060935 | 0.0060935 | 0.0060935 | 0.0 | 0.17 Comm | 0.027125 | 0.027125 | 0.027125 | 0.0 | 0.77 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.01 Other | | 0.0766 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930209 -2.9870319 -2.9870319 7.296013 4.6231423 -3.0230747 20.287971 -2.9870319 0 930300 -2.9872118 -2.9872118 0.30985402 0.51862029 -0.2910999 0.70204167 -2.9872118 0 930400 -2.9872124 -2.9872124 -0.020994269 0.11462798 -0.21324627 0.035635481 -2.9872124 0 930500 -2.9872125 -2.9872125 -0.036774944 -0.063060136 -0.056886576 0.0096218808 -2.9872125 0 930600 -2.9872125 -2.9872125 0.0027734658 0.0064341649 -0.00016425812 0.0020504906 -2.9872125 0 930700 -2.9872125 -2.9872125 -0.0042748437 -0.0024846907 -0.013439427 0.0030995864 -2.9872125 0 930800 -2.9872125 -2.9872125 -1.0700195e-05 -4.4959233e-05 -9.2800871e-06 2.2138734e-05 -2.9872125 0 930900 -2.9872125 -2.9872125 2.1987246e-05 -1.0092635e-05 4.8106637e-05 2.7947736e-05 -2.9872125 0 931000 -2.9872125 -2.9872125 -3.6301815e-07 -5.6093637e-06 2.892911e-06 1.6273982e-06 -2.9872125 0 931100 -2.9872125 -2.9872125 4.0339825e-10 1.0063585e-08 4.1704768e-10 -9.2704383e-09 -2.9872125 0 931200 -2.9872125 -2.9872125 1.6401421e-11 4.4221903e-11 -2.4174765e-11 2.9157126e-11 -2.9872125 0 931257 -2.9872125 -2.9872125 5.8530988e-11 3.5859533e-11 9.8518405e-11 4.1215028e-11 -2.9872125 0 Loop time of 7.06123 on 1 procs for 1048 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 = -2.98703187212 -2.98721254098 -2.98721254098 Force two-norm initial, final = 0.0298771 1.61456e-13 Force max component initial, final = 0.027805 1.35092e-13 Final line search alpha, max atom move = 1 1.35092e-13 Iterations, force evaluations = 1048 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8466 | 6.8466 | 6.8466 | 0.0 | 96.96 Neigh | 0.0071712 | 0.0071712 | 0.0071712 | 0.0 | 0.10 Comm | 0.053252 | 0.053252 | 0.053252 | 0.0 | 0.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.02 Other | | 0.1528 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931257 -2.9846525 -2.9846525 9.2716615 3.449514 -1.9637559 26.329226 -2.9846525 0 931300 -2.9849302 -2.9849302 -0.16515312 -0.37749542 -0.052264938 -0.065699016 -2.9849302 0 931400 -2.9849372 -2.9849372 0.3121931 0.071423349 0.40211335 0.4630426 -2.9849372 0 931500 -2.9849374 -2.9849374 -0.029102387 -0.063222102 -0.033934766 0.009849708 -2.9849374 0 931600 -2.9849374 -2.9849374 -0.016808518 0.032344382 -0.015732007 -0.067037928 -2.9849374 0 931700 -2.9849374 -2.9849374 -0.059403185 -0.047069188 -0.078328466 -0.052811903 -2.9849374 0 931800 -2.9849374 -2.9849374 0.00028568606 0.00015336466 4.3174675e-06 0.00069937606 -2.9849374 0 931900 -2.9849374 -2.9849374 -4.6538832e-07 2.6238431e-07 3.9022448e-07 -2.0487738e-06 -2.9849374 0 931963 -2.9849374 -2.9849374 5.6727945e-09 6.8594466e-08 -3.1823709e-08 -1.9752373e-08 -2.9849374 0 Loop time of 4.76458 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98465247599 -2.98493744905 -2.98493744905 Force two-norm initial, final = 0.037874 1.27099e-09 Force max component initial, final = 0.0360995 3.14876e-10 Final line search alpha, max atom move = 0.5 1.57438e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.616 | 4.616 | 4.616 | 0.0 | 96.88 Neigh | 0.0076313 | 0.0076313 | 0.0076313 | 0.0 | 0.16 Comm | 0.036216 | 0.036216 | 0.036216 | 0.0 | 0.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.1038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 931963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931963 -2.9821757 -2.9821757 10.087287 2.1173989 -1.1318165 29.276277 -2.9821757 0 932000 -2.9824956 -2.9824956 -0.85892502 1.3239382 -2.4710699 -1.4296434 -2.9824956 0 932100 -2.9825122 -2.9825122 0.42522734 0.016133388 0.79265318 0.46689546 -2.9825122 0 932200 -2.9825136 -2.9825136 -0.18653522 -0.086495166 -0.15365876 -0.31945174 -2.9825136 0 932300 -2.982514 -2.982514 0.0080561793 0.038354592 -0.077084854 0.0628988 -2.982514 0 932400 -2.9825141 -2.9825141 0.0046498173 0.0064602556 0.0034319181 0.0040572781 -2.9825141 0 932500 -2.9825141 -2.9825141 0.00089672814 -0.0037027155 0.001952755 0.0044401449 -2.9825141 0 932600 -2.9825141 -2.9825141 -8.3909004e-05 -0.00026033136 -3.7952273e-05 4.6556616e-05 -2.9825141 0 932678 -2.9825141 -2.9825141 4.2479171e-07 -1.1831749e-05 8.9805197e-06 4.1256046e-06 -2.9825141 0 Loop time of 4.72034 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9821757104 -2.98251405618 -2.98251405618 Force two-norm initial, final = 0.0417805 2.96761e-08 Force max component initial, final = 0.0401614 1.62425e-08 Final line search alpha, max atom move = 0.5 8.12123e-09 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5735 | 4.5735 | 4.5735 | 0.0 | 96.89 Neigh | 0.0076103 | 0.0076103 | 0.0076103 | 0.0 | 0.16 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 0.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932678 -2.979812 -2.979812 9.9671813 0.9287317 -0.55218098 29.524993 -2.979812 0 932700 -2.9801125 -2.9801125 1.7444804 -0.57061819 -1.8432606 7.6473201 -2.9801125 0 932800 -2.9801455 -2.9801455 -0.095821437 0.45337976 -0.62172788 -0.11911619 -2.9801455 0 932900 -2.9801473 -2.9801473 0.11768453 0.14280904 0.12306427 0.08718027 -2.9801473 0 933000 -2.9801475 -2.9801475 -0.011976304 -0.025081282 0.039200202 -0.050047831 -2.9801475 0 933100 -2.9801475 -2.9801475 -0.036136802 -0.0140296 -0.021915664 -0.072465142 -2.9801475 0 933200 -2.9801476 -2.9801476 -0.00014380386 0.00073972369 0.000228089 -0.0013992243 -2.9801476 0 933300 -2.9801476 -2.9801476 0.00028914138 0.00055684952 0.00033634078 -2.5766173e-05 -2.9801476 0 933384 -2.9801476 -2.9801476 -5.6749058e-08 -1.0969949e-07 -2.7918327e-08 -3.2629353e-08 -2.9801476 0 Loop time of 4.74682 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97981196974 -2.98014756247 -2.98014756247 Force two-norm initial, final = 0.0420101 1.04709e-08 Force max component initial, final = 0.0405269 2.31124e-09 Final line search alpha, max atom move = 0.5 1.15562e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5982 | 4.5982 | 4.5982 | 0.0 | 96.87 Neigh | 0.0082588 | 0.0082588 | 0.0082588 | 0.0 | 0.17 Comm | 0.036368 | 0.036368 | 0.036368 | 0.0 | 0.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933384 -2.9776615 -2.9776615 9.1657416 -0.19903336 -0.2215907 27.917849 -2.9776615 0 933400 -2.9779179 -2.9779179 -0.091195669 0.56174183 -0.072218621 -0.76311022 -2.9779179 0 933500 -2.9779555 -2.9779555 -0.0041283107 1.1621496 -0.75792362 -0.41661092 -2.9779555 0 933600 -2.9779582 -2.9779582 0.18376157 -0.23565922 0.3929086 0.39403533 -2.9779582 0 933700 -2.9779592 -2.9779592 0.16593327 0.32270022 0.023982548 0.15111705 -2.9779592 0 933800 -2.9779593 -2.9779593 -0.0015227193 -0.028166348 3.3121556e-05 0.023565069 -2.9779593 0 933900 -2.9779594 -2.9779594 0.00059114406 0.0086158677 0.001623199 -0.0084656345 -2.9779594 0 934000 -2.9779594 -2.9779594 -0.0020315341 -0.0067368124 -0.014972315 0.015614525 -2.9779594 0 934095 -2.9779594 -2.9779594 -5.3075371e-06 -5.5763406e-06 -2.0139474e-05 9.7932036e-06 -2.9779594 0 Loop time of 4.79666 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97766154899 -2.97795936891 -2.97795936891 Force two-norm initial, final = 0.039689 5.53912e-07 Force max component initial, final = 0.0383445 1.17634e-07 Final line search alpha, max atom move = 0.5 5.88168e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6459 | 4.6459 | 4.6459 | 0.0 | 96.86 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 0.22 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 0.75 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.02 Other | | 0.1036 | | | 2.16 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: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934095 -2.9757668 -2.9757668 8.2980258 -0.61989144 -0.0053803998 25.519349 -2.9757668 0 934100 -2.9759241 -2.9759241 -12.84682 -10.790569 -9.7580398 -17.991852 -2.9759241 0 934200 -2.9760126 -2.9760126 0.83206767 0.5899676 0.4347502 1.4714852 -2.9760126 0 934300 -2.9760131 -2.9760131 -0.0073700612 -0.037234273 0.0087099859 0.006414104 -2.9760131 0 934400 -2.9760131 -2.9760131 0.00031594956 -0.0036028839 0.0039168268 0.00063390571 -2.9760131 0 934500 -2.9760131 -2.9760131 -4.7658852e-05 0.00040060588 -0.0010923222 0.00054873973 -2.9760131 0 934584 -2.9760131 -2.9760131 3.6161934e-05 9.5704303e-05 7.7406504e-05 -6.4625006e-05 -2.9760131 0 Loop time of 3.2552 on 1 procs for 489 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 = -2.9757667861 -2.97601309094 -2.97601309094 Force two-norm initial, final = 0.0362615 1.92026e-07 Force max component initial, final = 0.0350711 1.31611e-07 Final line search alpha, max atom move = 1 1.31611e-07 Iterations, force evaluations = 489 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1532 | 3.1532 | 3.1532 | 0.0 | 96.87 Neigh | 0.0056283 | 0.0056283 | 0.0056283 | 0.0 | 0.17 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 0.78 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.02 Other | | 0.07049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934584 -2.9763073 -2.9763073 -1.1303335 -0.26248361 0.39690823 -3.5254252 -2.9763073 0 934600 -2.9763122 -2.9763122 -0.89444353 -1.5483002 -0.45660055 -0.67842989 -2.9763122 0 934700 -2.9763128 -2.9763128 -0.011816178 -0.0072573593 -0.0080540154 -0.020137159 -2.9763128 0 934800 -2.9763128 -2.9763128 -0.012524873 -0.029794084 -0.024742283 0.016961748 -2.9763128 0 934900 -2.9763128 -2.9763128 -0.0004028434 -0.00047042836 -0.00043662363 -0.0003014782 -2.9763128 0 934954 -2.9763128 -2.9763128 1.6381622e-06 -2.1442571e-05 8.6907477e-05 -6.0550419e-05 -2.9763128 0 Loop time of 2.389 on 1 procs for 370 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97630730763 -2.97631283588 -2.97631283588 Force two-norm initial, final = 0.00504956 3.75658e-07 Force max component initial, final = 0.00484771 1.19492e-07 Final line search alpha, max atom move = 0.5 5.97462e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3188 | 2.3188 | 2.3188 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Other | | 0.05148 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934954 -2.9744373 -2.9744373 7.1460106 -1.0096862 0.12627099 22.321447 -2.9744373 0 935000 -2.9746218 -2.9746218 -0.11227893 0.18416884 0.2469733 -0.76797894 -2.9746218 0 935100 -2.9746269 -2.9746269 -0.0032190969 -0.014178697 0.0071194663 -0.0025980603 -2.9746269 0 935195 -2.974627 -2.974627 0.00029527731 -7.1456422e-05 0.00076239245 0.0001948959 -2.974627 0 Loop time of 1.63034 on 1 procs for 241 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 = -2.97443730529 -2.97462696795 -2.97462696795 Force two-norm initial, final = 0.0317325 1.30629e-06 Force max component initial, final = 0.0306909 1.04872e-06 Final line search alpha, max atom move = 1 1.04872e-06 Iterations, force evaluations = 241 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5758 | 1.5758 | 1.5758 | 0.0 | 96.65 Neigh | 0.0058632 | 0.0058632 | 0.0058632 | 0.0 | 0.36 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 0.79 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Other | | 0.03542 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935195 -2.9730575 -2.9730575 6.0884876 -1.0961257 0.21990901 19.141679 -2.9730575 0 935200 -2.9731486 -2.9731486 -7.1884071 -4.5500933 -3.5721719 -13.442956 -2.9731486 0 935300 -2.973197 -2.973197 0.060779996 -0.36216436 0.31112261 0.23338174 -2.973197 0 935400 -2.9731977 -2.9731977 -0.1404922 -0.085143998 -0.27360028 -0.062732328 -2.9731977 0 935500 -2.973198 -2.973198 0.0120648 0.036795127 0.0050557256 -0.0056564521 -2.973198 0 935600 -2.9731981 -2.9731981 -0.0086254544 0.0043848506 0.00729125 -0.037552464 -2.9731981 0 935700 -2.9731981 -2.9731981 0.00045341937 0.00032741255 0.00030735366 0.00072549192 -2.9731981 0 935800 -2.9731981 -2.9731981 -2.8115349e-05 -2.5759673e-05 -2.8879139e-05 -2.9707235e-05 -2.9731981 0 935900 -2.9731981 -2.9731981 -1.1079322e-07 6.004066e-07 3.5368045e-07 -1.2864667e-06 -2.9731981 0 935904 -2.9731981 -2.9731981 -1.7372994e-08 -9.5946656e-08 1.3581328e-07 -9.1985604e-08 -2.9731981 0 Loop time of 4.66947 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97305746107 -2.9731981315 -2.9731981315 Force two-norm initial, final = 0.027221 3.86996e-10 Force max component initial, final = 0.026332 1.86904e-10 Final line search alpha, max atom move = 0.5 9.34518e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5228 | 4.5228 | 4.5228 | 0.0 | 96.86 Neigh | 0.008069 | 0.008069 | 0.008069 | 0.0 | 0.17 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935904 -2.971922 -2.971922 4.9562768 -1.1801162 0.18065926 15.868287 -2.971922 0 936000 -2.9720181 -2.9720181 0.064872091 0.090365385 0.33858213 -0.23433125 -2.9720181 0 936100 -2.9720193 -2.9720193 0.033051946 0.12758265 0.026200129 -0.054626936 -2.9720193 0 936200 -2.9720195 -2.9720195 0.074219211 0.010068678 0.037457197 0.17513176 -2.9720195 0 936300 -2.9720196 -2.9720196 0.0032353473 0.0073993391 0.012062863 -0.0097561597 -2.9720196 0 936400 -2.9720196 -2.9720196 0.014709494 0.017982492 0.016464183 0.0096818078 -2.9720196 0 936500 -2.9720196 -2.9720196 -0.0015599163 -0.0032498341 -0.0056941704 0.0042642554 -2.9720196 0 936600 -2.9720196 -2.9720196 -0.00040515936 0.0002662332 -0.00011297947 -0.0013687318 -2.9720196 0 936700 -2.9720196 -2.9720196 1.026177e-05 2.1599446e-05 -2.4773661e-05 3.3959525e-05 -2.9720196 0 936800 -2.9720196 -2.9720196 -7.7187057e-07 -1.7661327e-06 -2.4641973e-07 -3.0305926e-07 -2.9720196 0 936900 -2.9720196 -2.9720196 -4.7499841e-08 1.3755685e-08 -4.2699812e-08 -1.135554e-07 -2.9720196 0 936967 -2.9720196 -2.9720196 1.0203836e-10 6.9447393e-11 -1.6907839e-11 2.5357554e-10 -2.9720196 0 Loop time of 7.18456 on 1 procs for 1063 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97192196162 -2.97201957359 -2.97201957359 Force two-norm initial, final = 0.0225863 4.33082e-12 Force max component initial, final = 0.0218387 8.22832e-13 Final line search alpha, max atom move = 0.5 4.11416e-13 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9666 | 6.9666 | 6.9666 | 0.0 | 96.97 Neigh | 0.0062497 | 0.0062497 | 0.0062497 | 0.0 | 0.09 Comm | 0.054346 | 0.054346 | 0.054346 | 0.0 | 0.76 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.02 Other | | 0.1559 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936967 -2.971018 -2.971018 3.8866202 -1.079333 0.088618254 12.650575 -2.971018 0 937000 -2.9710747 -2.9710747 -0.74161515 -0.086903587 -0.16382339 -1.9741185 -2.9710747 0 937100 -2.9710797 -2.9710797 0.01306458 0.22927491 0.34778454 -0.53786572 -2.9710797 0 937200 -2.9710809 -2.9710809 0.08541598 0.1273626 0.18080633 -0.051920989 -2.9710809 0 937300 -2.9710809 -2.9710809 0.041279365 0.044032202 0.050145825 0.029660067 -2.9710809 0 937400 -2.9710809 -2.9710809 0.00014411754 0.0022410609 -0.00036742648 -0.0014412818 -2.9710809 0 937487 -2.9710809 -2.9710809 -2.2781893e-05 -0.00010545067 -0.00027406509 0.00031117009 -2.9710809 0 Loop time of 3.52655 on 1 procs for 520 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 = -2.97101800192 -2.97108094896 -2.97108094896 Force two-norm initial, final = 0.0180192 7.6432e-07 Force max component initial, final = 0.0174169 4.28409e-07 Final line search alpha, max atom move = 1 4.28409e-07 Iterations, force evaluations = 520 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.419 | 3.419 | 3.419 | 0.0 | 96.95 Neigh | 0.0038414 | 0.0038414 | 0.0038414 | 0.0 | 0.11 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 0.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.02 Other | | 0.07632 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937487 -2.9703334 -2.9703334 2.9608188 -0.83388974 0.12783793 9.5885083 -2.9703334 0 937500 -2.9703641 -2.9703641 -1.1675633 -2.2121569 -1.018181 -0.27235193 -2.9703641 0 937600 -2.9703697 -2.9703697 -0.53171757 -0.60947186 -0.21962164 -0.76605922 -2.9703697 0 937700 -2.97037 -2.97037 -0.0086482351 0.033265666 -0.0202248 -0.038985571 -2.97037 0 937800 -2.97037 -2.97037 0.0076628649 0.0015609842 0.027344907 -0.0059172959 -2.97037 0 937900 -2.97037 -2.97037 0.00018657314 -0.0010526158 0.0018350234 -0.00022268819 -2.97037 0 938000 -2.97037 -2.97037 -7.6869487e-05 0.00013237705 0.00011527412 -0.00047825963 -2.97037 0 938100 -2.97037 -2.97037 -1.3557713e-05 1.1703579e-05 -3.3001272e-05 -1.9375447e-05 -2.97037 0 938130 -2.97037 -2.97037 1.5691519e-06 3.4250564e-06 -6.3845731e-06 7.6669723e-06 -2.97037 0 Loop time of 4.25006 on 1 procs for 643 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 = -2.97033342509 -2.97037004366 -2.97037004366 Force two-norm initial, final = 0.0136576 1.4615e-08 Force max component initial, final = 0.0132051 1.05589e-08 Final line search alpha, max atom move = 1 1.05589e-08 Iterations, force evaluations = 643 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1188 | 4.1188 | 4.1188 | 0.0 | 96.91 Neigh | 0.0042152 | 0.0042152 | 0.0042152 | 0.0 | 0.10 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 0.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.02 Other | | 0.09242 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938130 -2.9698605 -2.9698605 2.0088381 -0.60796413 0.089957544 6.544521 -2.9698605 0 938200 -2.9698776 -2.9698776 -0.094660575 -0.20212919 -0.12435112 0.042498583 -2.9698776 0 938300 -2.969878 -2.969878 0.019344231 0.021826696 0.0083341086 0.027871889 -2.969878 0 938400 -2.969878 -2.969878 -0.010996448 -0.0028331858 -0.015128504 -0.015027655 -2.969878 0 938500 -2.969878 -2.969878 0.002022809 -0.0013731179 0.0053094885 0.0021320565 -2.969878 0 938600 -2.969878 -2.969878 0.00043784709 0.00049265486 0.0010264091 -0.00020552272 -2.969878 0 938700 -2.969878 -2.969878 2.4976527e-05 6.304658e-05 3.1033172e-05 -1.915017e-05 -2.969878 0 938800 -2.969878 -2.969878 6.9471507e-08 1.5981928e-07 6.2054126e-08 -1.3458887e-08 -2.969878 0 938836 -2.969878 -2.969878 -1.9845391e-10 -1.7707056e-09 2.1980927e-09 -1.0227489e-09 -2.969878 0 Loop time of 4.70041 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96986046278 -2.96987801867 -2.96987801867 Force two-norm initial, final = 0.00933062 1.63603e-10 Force max component initial, final = 0.00901513 2.93449e-11 Final line search alpha, max atom move = 0.5 1.46725e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5602 | 4.5602 | 4.5602 | 0.0 | 97.02 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.04 Comm | 0.035636 | 0.035636 | 0.035636 | 0.0 | 0.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.01 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938836 -2.969593 -2.969593 1.1704254 -0.31108682 0.0743895 3.7479735 -2.969593 0 938900 -2.9695987 -2.9695987 -0.017505205 -0.046120013 -0.059585022 0.053189418 -2.9695987 0 939000 -2.9695988 -2.9695988 -0.059753965 -0.063584208 -0.056727064 -0.058950623 -2.9695988 0 939100 -2.9695988 -2.9695988 -0.0022580599 0.00046786555 0.0024121689 -0.0096542141 -2.9695988 0 939200 -2.9695988 -2.9695988 -0.0076935689 -0.0022835961 -0.012916441 -0.0078806696 -2.9695988 0 939300 -2.9695988 -2.9695988 0.00090460768 0.00042355479 -0.00020801371 0.002498282 -2.9695988 0 939400 -2.9695988 -2.9695988 -0.00053567384 -0.0020817084 0.00084189847 -0.00036721159 -2.9695988 0 939423 -2.9695988 -2.9695988 -0.00048052921 0.00021228789 -0.0012387911 -0.00041508443 -2.9695988 0 Loop time of 3.88433 on 1 procs for 587 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 = -2.9695930427 -2.9695988048 -2.9695988048 Force two-norm initial, final = 0.00533603 1.88387e-06 Force max component initial, final = 0.00516371 1.70687e-06 Final line search alpha, max atom move = 1 1.70687e-06 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.769 | 3.769 | 3.769 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 0.78 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.02 Other | | 0.08443 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939423 -2.9695277 -2.9695277 0.32865694 -0.02873034 0.031946718 0.98275444 -2.9695277 0 939500 -2.9695281 -2.9695281 -0.020015157 -0.013849742 0.031909045 -0.078104774 -2.9695281 0 939600 -2.9695281 -2.9695281 0.0086188232 0.00041369579 -0.0038541508 0.029296925 -2.9695281 0 939700 -2.9695281 -2.9695281 -0.0014291912 0.00059098163 -0.0017016026 -0.0031769527 -2.9695281 0 939800 -2.9695281 -2.9695281 -0.00062770765 0.0014682859 0.00077323349 -0.0041246423 -2.9695281 0 939900 -2.9695281 -2.9695281 -0.00092231625 -0.00053637492 -0.00090635261 -0.0013242212 -2.9695281 0 940000 -2.9695281 -2.9695281 -8.0172786e-05 -0.00011106774 -8.6288092e-05 -4.3162529e-05 -2.9695281 0 940100 -2.9695281 -2.9695281 -2.0932837e-05 -8.3685124e-06 -6.5962792e-05 1.1532794e-05 -2.9695281 0 940134 -2.9695281 -2.9695281 1.9869728e-08 3.0119743e-06 -5.2482518e-06 2.2958867e-06 -2.9695281 0 Loop time of 4.72121 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96952770212 -2.96952809658 -2.96952809658 Force two-norm initial, final = 0.00139431 9.67342e-09 Force max component initial, final = 0.0013541 7.23157e-09 Final line search alpha, max atom move = 0.5 3.61579e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5841 | 4.5841 | 4.5841 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.1012 | | | 2.14 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: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940134 -2.9696617 -2.9696617 -0.55707303 0.12843683 -0.047754452 -1.7519015 -2.9696617 0 940200 -2.9696629 -2.9696629 -0.040978229 -0.019408186 -0.098189141 -0.0053373596 -2.9696629 0 940300 -2.969663 -2.969663 -0.022888184 -0.0081970494 -0.026939156 -0.033528347 -2.969663 0 940400 -2.969663 -2.969663 0.00076191589 0.00014013586 0.0026438271 -0.00049821526 -2.969663 0 940484 -2.969663 -2.969663 -0.00022777461 0.00027543087 -0.0002578645 -0.00070089019 -2.969663 0 Loop time of 2.31538 on 1 procs for 350 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96966171014 -2.96966301146 -2.96966301146 Force two-norm initial, final = 0.00249247 1.10379e-06 Force max component initial, final = 0.00241395 9.65757e-07 Final line search alpha, max atom move = 1 9.65757e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2474 | 2.2474 | 2.2474 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Other | | 0.05012 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940484 -2.9699966 -2.9699966 -1.3716531 0.37916382 -0.10425954 -4.3898634 -2.9699966 0 940500 -2.9700038 -2.9700038 -0.12667021 -0.22239925 -0.20331375 0.045702359 -2.9700038 0 940600 -2.9700048 -2.9700048 0.0031709875 0.13056254 -0.11041403 -0.010635549 -2.9700048 0 940700 -2.970005 -2.970005 0.020904209 0.026938119 0.024225037 0.011549471 -2.970005 0 940800 -2.970005 -2.970005 0.0043098804 -0.0012633341 0.003082711 0.011110264 -2.970005 0 940900 -2.970005 -2.970005 0.00044033165 0.0025300952 0.0016099288 -0.002819029 -2.970005 0 941000 -2.970005 -2.970005 -7.6049407e-05 -9.6404767e-05 -0.00011050641 -2.1237041e-05 -2.970005 0 941030 -2.970005 -2.970005 0.00021055333 0.00035620368 0.00035249561 -7.7039302e-05 -2.970005 0 Loop time of 3.61346 on 1 procs for 546 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 = -2.96999662135 -2.97000496746 -2.97000496746 Force two-norm initial, final = 0.00625181 7.04587e-07 Force max component initial, final = 0.00604853 4.9073e-07 Final line search alpha, max atom move = 1 4.9073e-07 Iterations, force evaluations = 546 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5068 | 3.5068 | 3.5068 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027108 | 0.027108 | 0.027108 | 0.0 | 0.75 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.02 Other | | 0.07884 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941030 -2.9705381 -2.9705381 -2.1232495 0.63898766 -0.060859508 -6.9478767 -2.9705381 0 941100 -2.9705587 -2.9705587 -0.039588377 0.15229495 -0.7122371 0.44117702 -2.9705587 0 941200 -2.9705595 -2.9705595 -0.017407235 -0.0077490725 -0.0077045342 -0.036768098 -2.9705595 0 941300 -2.9705595 -2.9705595 0.013437081 0.0021829155 0.016128092 0.022000236 -2.9705595 0 941400 -2.9705595 -2.9705595 0.00053615608 0.00069631419 0.00034950427 0.00056264977 -2.9705595 0 941500 -2.9705595 -2.9705595 -0.00023975001 0.00017435853 -0.00043083239 -0.00046277618 -2.9705595 0 941600 -2.9705595 -2.9705595 -1.2410418e-05 -1.218099e-05 -1.0998505e-05 -1.4051758e-05 -2.9705595 0 941700 -2.9705595 -2.9705595 -3.0604465e-07 -6.0410448e-07 -2.398426e-08 -2.9004521e-07 -2.9705595 0 941722 -2.9705595 -2.9705595 -8.8587636e-08 4.2810433e-07 -6.264988e-07 -6.7368439e-08 -2.9705595 0 Loop time of 4.55065 on 1 procs for 692 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 = -2.97053813671 -2.97055954265 -2.97055954265 Force two-norm initial, final = 0.00989936 1.07192e-09 Force max component initial, final = 0.00957193 8.62969e-10 Final line search alpha, max atom move = 1 8.62969e-10 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4144 | 4.4144 | 4.4144 | 0.0 | 97.01 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.04 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.09889 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941722 -2.9712946 -2.9712946 -2.9281701 0.76797345 -0.1092382 -9.4432455 -2.9712946 0 941800 -2.971334 -2.971334 -0.6638009 -0.74219066 -1.1172602 -0.13195186 -2.971334 0 941900 -2.9713352 -2.9713352 -0.089400063 -0.10839965 -0.054682651 -0.10511789 -2.9713352 0 942000 -2.9713352 -2.9713352 -0.0094923227 -0.0013325612 -0.014992291 -0.012152116 -2.9713352 0 942100 -2.9713353 -2.9713353 0.0010963004 0.0011660258 0.0012769466 0.00084592886 -2.9713353 0 942175 -2.9713353 -2.9713353 9.0339249e-05 0.00019449176 0.00029120038 -0.00021467439 -2.9713353 0 Loop time of 2.99849 on 1 procs for 453 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97129458684 -2.97133525292 -2.97133525292 Force two-norm initial, final = 0.0134483 8.78891e-07 Force max component initial, final = 0.0130073 4.01014e-07 Final line search alpha, max atom move = 0.5 2.00507e-07 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.907 | 2.907 | 2.907 | 0.0 | 96.95 Neigh | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 0.08 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.02 Other | | 0.06566 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942175 -2.9722754 -2.9722754 -3.8056143 0.84423398 -0.2086015 -12.052475 -2.9722754 0 942200 -2.9723369 -2.9723369 0.18787956 -0.50113413 1.3133631 -0.24859024 -2.9723369 0 942300 -2.9723417 -2.9723417 0.11474068 0.20887963 0.096010245 0.039332159 -2.9723417 0 942400 -2.9723421 -2.9723421 -0.060251954 -0.095684381 -0.048386921 -0.036684561 -2.9723421 0 942500 -2.9723422 -2.9723422 0.085446309 0.084842807 0.098166244 0.073329875 -2.9723422 0 942600 -2.9723422 -2.9723422 0.0055848407 0.0072625618 0.012313811 -0.0028218512 -2.9723422 0 942700 -2.9723422 -2.9723422 -3.5567682e-05 -0.0001513384 4.2052794e-05 2.5825611e-06 -2.9723422 0 942800 -2.9723422 -2.9723422 -5.1876462e-06 1.2058174e-05 -1.9109067e-05 -8.512045e-06 -2.9723422 0 942886 -2.9723422 -2.9723422 6.0332265e-10 8.4915493e-08 -7.3992418e-08 -9.1131071e-09 -2.9723422 0 Loop time of 4.7678 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97227538125 -2.97234220719 -2.97234220719 Force two-norm initial, final = 0.0171444 2.37057e-10 Force max component initial, final = 0.0165971 1.16893e-10 Final line search alpha, max atom move = 0.5 5.84463e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6254 | 4.6254 | 4.6254 | 0.0 | 97.01 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.04 Comm | 0.035709 | 0.035709 | 0.035709 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1037 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942886 -2.9734929 -2.9734929 -4.5589289 0.9005392 -0.11726673 -14.460059 -2.9734929 0 942900 -2.973579 -2.973579 -0.6974844 -0.92848178 -2.4614596 1.2974882 -2.973579 0 943000 -2.9735913 -2.9735913 0.53613584 0.77200714 0.13331166 0.70308872 -2.9735913 0 943100 -2.9735917 -2.9735917 0.049122661 0.08133764 -0.023881869 0.089912213 -2.9735917 0 943200 -2.9735917 -2.9735917 0.019754151 0.031309418 -0.049516057 0.077469093 -2.9735917 0 943300 -2.9735917 -2.9735917 0.0011925244 0.0025021908 0.00052533984 0.00055004255 -2.9735917 0 943400 -2.9735917 -2.9735917 -0.00017757787 0.00090780764 -0.00066041196 -0.0007801293 -2.9735917 0 943500 -2.9735917 -2.9735917 -3.5743911e-05 0.00010199934 -8.0886586e-05 -0.00012834449 -2.9735917 0 943593 -2.9735917 -2.9735917 -4.7140603e-09 2.0964473e-07 -1.2566109e-07 -9.8125825e-08 -2.9735917 0 Loop time of 4.73283 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97349290139 -2.97359174378 -2.97359174378 Force two-norm initial, final = 0.0205633 6.6514e-09 Force max component initial, final = 0.019906 1.43839e-09 Final line search alpha, max atom move = 0.5 7.19195e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5898 | 4.5898 | 4.5898 | 0.0 | 96.98 Neigh | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.05 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 0.76 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.02 Other | | 0.1041 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943593 -2.9749574 -2.9749574 -5.3422828 0.87931739 -0.085703611 -16.820462 -2.9749574 0 943600 -2.9750496 -2.9750496 2.3198443 4.7789402 -0.23235758 2.4129502 -2.9750496 0 943700 -2.9750923 -2.9750923 0.23017408 0.29385651 0.45761263 -0.060946909 -2.9750923 0 943800 -2.9750939 -2.9750939 -0.050817852 -0.11739633 0.035977366 -0.071034594 -2.9750939 0 943900 -2.975094 -2.975094 -0.024532409 -0.042087594 0.06600912 -0.097518753 -2.975094 0 944000 -2.9750941 -2.9750941 -0.01799841 -0.038469345 -0.029688806 0.014162921 -2.9750941 0 944100 -2.9750941 -2.9750941 0.004972932 0.0034336192 0.0052439269 0.00624125 -2.9750941 0 944200 -2.9750941 -2.9750941 -0.00041986402 -0.00038631035 0.0008891111 -0.0017623928 -2.9750941 0 944299 -2.9750941 -2.9750941 -1.9767216e-06 -5.0441393e-06 -4.6995829e-07 -4.1606729e-07 -2.9750941 0 Loop time of 4.62847 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97495741351 -2.97509407331 -2.97509407331 Force two-norm initial, final = 0.023911 2.11193e-07 Force max component initial, final = 0.0231462 5.38002e-08 Final line search alpha, max atom move = 0.5 2.69001e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4893 | 4.4893 | 4.4893 | 0.0 | 96.99 Neigh | 0.0036058 | 0.0036058 | 0.0036058 | 0.0 | 0.08 Comm | 0.03501 | 0.03501 | 0.03501 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.02 Other | | 0.0997 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944299 -2.976675 -2.976675 -6.0630812 0.7870797 0.014095003 -18.990418 -2.976675 0 944300 -2.9766828 -2.9766828 2.83714 4.305009 3.9370695 0.26934134 -2.9766828 0 944400 -2.9768493 -2.9768493 0.30364874 -0.0666011 0.65808819 0.31945912 -2.9768493 0 944500 -2.9768532 -2.9768532 0.014600807 0.12373341 0.055107993 -0.13503898 -2.9768532 0 944600 -2.9768534 -2.9768534 0.031638986 0.072421694 -0.051613711 0.074108975 -2.9768534 0 944700 -2.9768535 -2.9768535 0.0083314601 0.0041416927 0.0064104537 0.014442234 -2.9768535 0 944800 -2.9768535 -2.9768535 6.9293897e-05 -0.0010032346 0.0059919936 -0.0047808774 -2.9768535 0 944900 -2.9768535 -2.9768535 -1.0605284e-05 -9.7926286e-06 -1.6661399e-05 -5.3618243e-06 -2.9768535 0 944977 -2.9768535 -2.9768535 3.4149929e-06 3.6390344e-06 6.537117e-06 6.8827441e-08 -2.9768535 0 Loop time of 4.38479 on 1 procs for 678 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 = -2.97667496905 -2.97685349048 -2.97685349048 Force two-norm initial, final = 0.0269906 1.03194e-08 Force max component initial, final = 0.0261202 8.9873e-09 Final line search alpha, max atom move = 1 8.9873e-09 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2532 | 4.2532 | 4.2532 | 0.0 | 97.00 Neigh | 0.0038927 | 0.0038927 | 0.0038927 | 0.0 | 0.09 Comm | 0.032612 | 0.032612 | 0.032612 | 0.0 | 0.74 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.02 Other | | 0.09421 | | | 2.15 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: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944977 -2.978638 -2.978638 -6.9313205 0.33671313 -0.14925479 -20.98142 -2.978638 0 945000 -2.9788329 -2.9788329 -0.23723604 0.26694453 0.60750002 -1.5861527 -2.9788329 0 945100 -2.9788605 -2.9788605 0.26634033 0.1397038 0.75202151 -0.092704327 -2.9788605 0 945200 -2.9788611 -2.9788611 0.098416635 0.19445659 0.13724544 -0.036452125 -2.9788611 0 945300 -2.9788611 -2.9788611 0.019680744 0.026447886 0.015774109 0.016820236 -2.9788611 0 945400 -2.9788611 -2.9788611 0.00035135687 0.0002903769 -0.00047845994 0.0012421536 -2.9788611 0 945500 -2.9788611 -2.9788611 -9.8034946e-06 -0.00012266507 -1.6705464e-05 0.00010996005 -2.9788611 0 945600 -2.9788611 -2.9788611 -1.3759785e-07 -1.7811631e-07 -3.0047727e-07 6.5800018e-08 -2.9788611 0 945700 -2.9788611 -2.9788611 1.9599695e-09 7.1312681e-09 -1.3012591e-09 4.9899669e-11 -2.9788611 0 945800 -2.9788611 -2.9788611 7.6764855e-10 1.4922111e-09 -8.9451226e-09 9.7558571e-09 -2.9788611 0 945856 -2.9788611 -2.9788611 1.6459732e-11 2.4211301e-11 -4.5792801e-12 2.9747174e-11 -2.9788611 0 Loop time of 5.85178 on 1 procs for 879 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 = -2.97863804745 -2.97886108422 -2.97886108422 Force two-norm initial, final = 0.0298034 8.49189e-14 Force max component initial, final = 0.0288439 4.08957e-14 Final line search alpha, max atom move = 1 4.08957e-14 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6728 | 5.6728 | 5.6728 | 0.0 | 96.94 Neigh | 0.0061438 | 0.0061438 | 0.0061438 | 0.0 | 0.10 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.76 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.02 Other | | 0.1275 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945856 -2.9808193 -2.9808193 -7.4240783 -0.099287597 0.13651397 -22.309461 -2.9808193 0 945900 -2.9810645 -2.9810645 0.26252253 0.22530913 0.22616758 0.33609089 -2.9810645 0 946000 -2.9810767 -2.9810767 -0.016707772 0.054054994 -0.033693803 -0.070484506 -2.9810767 0 946100 -2.9810769 -2.9810769 -0.013168537 -0.023814779 -0.040621442 0.02493061 -2.9810769 0 946200 -2.9810769 -2.9810769 0.013509434 0.0074709269 0.030607159 0.0024502161 -2.9810769 0 946300 -2.9810769 -2.9810769 -0.0015015297 -0.011321947 0.0080751497 -0.0012577919 -2.9810769 0 946400 -2.9810769 -2.9810769 -0.0039551405 -0.0025794765 -0.0053775397 -0.0039084054 -2.9810769 0 946500 -2.9810769 -2.9810769 -0.0019957512 -0.0012430241 -0.0056040222 0.00085979276 -2.9810769 0 946567 -2.9810769 -2.9810769 4.8186812e-06 0.00032577988 -2.8626501e-05 -0.00028269733 -2.9810769 0 Loop time of 4.71962 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98081934073 -2.98107694096 -2.98107694096 Force two-norm initial, final = 0.0317015 6.9104e-07 Force max component initial, final = 0.030652 4.4729e-07 Final line search alpha, max atom move = 0.5 2.23645e-07 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5743 | 4.5743 | 4.5743 | 0.0 | 96.92 Neigh | 0.0064266 | 0.0064266 | 0.0064266 | 0.0 | 0.14 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.1022 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946567 -2.9831364 -2.9831364 -7.7606514 -0.82235753 0.37842757 -22.838024 -2.9831364 0 946600 -2.98339 -2.98339 -2.4705506 1.9161008 -3.4986374 -5.8291153 -2.98339 0 946700 -2.9834094 -2.9834094 0.72725628 0.49468431 0.59756702 1.0895175 -2.9834094 0 946800 -2.9834116 -2.9834116 -0.083774365 -0.15602909 -0.031926473 -0.063367535 -2.9834116 0 946900 -2.9834116 -2.9834116 0.0054875524 0.0051257203 0.038491622 -0.027154685 -2.9834116 0 947000 -2.9834117 -2.9834117 0.0051727251 -0.027669178 0.031159095 0.012028258 -2.9834117 0 947100 -2.9834117 -2.9834117 0.0027368333 -0.010602114 0.0033273663 0.015485248 -2.9834117 0 947200 -2.9834117 -2.9834117 0.0024214332 -0.00098496761 -0.010693178 0.018942445 -2.9834117 0 947300 -2.9834117 -2.9834117 0.032558275 -0.0035768831 0.063400633 0.037851074 -2.9834117 0 947400 -2.9834117 -2.9834117 0.00032056585 -0.00033095535 0.0008498742 0.0004427787 -2.9834117 0 947500 -2.9834117 -2.9834117 3.7006981e-06 9.1029251e-06 -2.3521395e-06 4.3513087e-06 -2.9834117 0 947590 -2.9834117 -2.9834117 -1.0019242e-07 5.0268608e-08 -2.2174875e-07 -1.2909713e-07 -2.9834117 0 Loop time of 6.8096 on 1 procs for 1023 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98313643439 -2.98341170948 -2.98341170948 Force two-norm initial, final = 0.0324847 4.42906e-10 Force max component initial, final = 0.0313597 3.04322e-10 Final line search alpha, max atom move = 0.5 1.52161e-10 Iterations, force evaluations = 1023 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6001 | 6.6001 | 6.6001 | 0.0 | 96.92 Neigh | 0.0076458 | 0.0076458 | 0.0076458 | 0.0 | 0.11 Comm | 0.052817 | 0.052817 | 0.052817 | 0.0 | 0.78 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.1478 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947590 -2.9854471 -2.9854471 -7.5588997 -1.7798066 0.92692218 -21.823815 -2.9854471 0 947600 -2.9856427 -2.9856427 -0.71200156 -0.85948331 -1.7425069 0.46598555 -2.9856427 0 947700 -2.985701 -2.985701 -0.12431823 -0.030152131 -0.086159985 -0.25664257 -2.985701 0 947800 -2.985702 -2.985702 -0.14543934 0.013751359 -0.15572781 -0.29434158 -2.985702 0 947900 -2.9857023 -2.9857023 -0.021630287 -0.026525346 -0.018002992 -0.020362522 -2.9857023 0 948000 -2.9857024 -2.9857024 0.033799665 0.0040777015 0.039065818 0.058255474 -2.9857024 0 948100 -2.9857024 -2.9857024 0.0041374216 0.010842327 -0.0049071685 0.0064771063 -2.9857024 0 948200 -2.9857024 -2.9857024 0.00014752036 9.1709435e-05 0.00058556822 -0.00023471656 -2.9857024 0 948258 -2.9857024 -2.9857024 4.4683153e-06 4.3173121e-06 1.3398599e-05 -4.3109656e-06 -2.9857024 0 Loop time of 4.5072 on 1 procs for 668 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 = -2.9854470727 -2.98570238728 -2.98570238728 Force two-norm initial, final = 0.0311635 2.74332e-08 Force max component initial, final = 0.0299491 1.8377e-08 Final line search alpha, max atom move = 1 1.8377e-08 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3668 | 4.3668 | 4.3668 | 0.0 | 96.88 Neigh | 0.0065863 | 0.0065863 | 0.0065863 | 0.0 | 0.15 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 0.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.09842 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948258 -2.9875136 -2.9875136 -6.6816831 -2.837617 1.6840981 -18.89153 -2.9875136 0 948300 -2.9876932 -2.9876932 -0.094859362 0.27383224 -0.094117922 -0.46429241 -2.9876932 0 948400 -2.9877049 -2.9877049 -0.027979024 -0.31452427 0.095974646 0.13461256 -2.9877049 0 948500 -2.9877051 -2.9877051 -0.02187882 0.0054313433 -0.083122654 0.01205485 -2.9877051 0 948600 -2.9877052 -2.9877052 -0.018712979 -0.023512775 -0.02187965 -0.010746513 -2.9877052 0 948700 -2.9877052 -2.9877052 -0.0017225045 0.0038775531 -0.0091656819 0.00012061529 -2.9877052 0 948800 -2.9877052 -2.9877052 -0.0012275471 -0.0032461673 -0.00057033464 0.00013386057 -2.9877052 0 948900 -2.9877052 -2.9877052 0.002164545 0.0002182343 0.0040058517 0.0022695489 -2.9877052 0 949000 -2.9877052 -2.9877052 -1.8331022e-05 -5.7234159e-05 -0.0002663449 0.00026858599 -2.9877052 0 949100 -2.9877052 -2.9877052 -1.9699279e-05 -2.720014e-06 2.6992018e-07 -5.6647742e-05 -2.9877052 0 949189 -2.9877052 -2.9877052 3.4822424e-05 2.2187744e-05 1.8515404e-05 6.3764126e-05 -2.9877052 0 Loop time of 6.24016 on 1 procs for 931 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 = -2.98751361006 -2.98770517001 -2.98770517001 Force two-norm initial, final = 0.0272605 9.64714e-08 Force max component initial, final = 0.0259107 8.7465e-08 Final line search alpha, max atom move = 1 8.7465e-08 Iterations, force evaluations = 931 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0512 | 6.0512 | 6.0512 | 0.0 | 96.97 Neigh | 0.0046942 | 0.0046942 | 0.0046942 | 0.0 | 0.08 Comm | 0.047792 | 0.047792 | 0.047792 | 0.0 | 0.77 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.02 Other | | 0.1354 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949189 -2.9890413 -2.9890413 -4.879236 -3.8717724 2.7287228 -13.494658 -2.9890413 0 949200 -2.9891185 -2.9891185 4.0693837 4.8520815 0.51999727 6.8360723 -2.9891185 0 949300 -2.9891355 -2.9891355 0.52069498 1.2989976 0.25332212 0.0097652436 -2.9891355 0 949400 -2.9891382 -2.9891382 0.09352151 -0.10705351 0.1166802 0.27093784 -2.9891382 0 949500 -2.9891384 -2.9891384 -0.02195823 0.048640316 -0.089157785 -0.025357221 -2.9891384 0 949600 -2.9891385 -2.9891385 0.0068978665 0.0017332347 0.057141138 -0.038180773 -2.9891385 0 949700 -2.9891385 -2.9891385 -0.00037060141 -0.00095627987 -0.00042240791 0.00026688356 -2.9891385 0 949737 -2.9891385 -2.9891385 -4.579306e-07 9.3557818e-05 1.4214938e-05 -0.00010914655 -2.9891385 0 Loop time of 3.58177 on 1 procs for 548 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 = -2.98904128452 -2.98913847546 -2.98913847546 Force two-norm initial, final = 0.0202862 2.13511e-07 Force max component initial, final = 0.0185001 1.49643e-07 Final line search alpha, max atom move = 1 1.49643e-07 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4725 | 3.4725 | 3.4725 | 0.0 | 96.95 Neigh | 0.0043542 | 0.0043542 | 0.0043542 | 0.0 | 0.12 Comm | 0.027212 | 0.027212 | 0.027212 | 0.0 | 0.76 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.02 Other | | 0.07699 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949737 -2.9897755 -2.9897755 -2.3358084 -4.709104 3.9588784 -6.2571997 -2.9897755 0 949800 -2.9897965 -2.9897965 -0.024468824 -0.24239364 0.15426846 0.014718712 -2.9897965 0 949900 -2.9897967 -2.9897967 -0.0050650485 -0.012571659 0.013338519 -0.015962006 -2.9897967 0 950000 -2.9897967 -2.9897967 -3.385145e-05 0.0020229108 -0.0016853446 -0.00043912056 -2.9897967 0 950092 -2.9897967 -2.9897967 -3.0672039e-09 6.5180558e-06 7.4650097e-06 -1.3992267e-05 -2.9897967 0 Loop time of 2.32958 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.989775536 -2.98979674244 -2.98979674244 Force two-norm initial, final = 0.0122713 2.63249e-08 Force max component initial, final = 0.0085754 1.91769e-08 Final line search alpha, max atom move = 0.5 9.58845e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2574 | 2.2574 | 2.2574 | 0.0 | 96.90 Neigh | 0.0035579 | 0.0035579 | 0.0035579 | 0.0 | 0.15 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 0.76 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.05049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950092 -2.9896715 -2.9896715 0.3089243 -5.0874856 4.7543992 1.2598593 -2.9896715 0 950100 -2.9896736 -2.9896736 0.090378013 0.039913514 0.18165398 0.049566549 -2.9896736 0 950200 -2.9896738 -2.9896738 0.0063052671 0.0006641248 0.01028612 0.0079655563 -2.9896738 0 950300 -2.9896738 -2.9896738 0.00054812641 0.00049863729 -9.1663293e-05 0.0012374052 -2.9896738 0 950400 -2.9896738 -2.9896738 -1.9222889e-05 6.705902e-06 -0.00012625804 6.1883468e-05 -2.9896738 0 950447 -2.9896738 -2.9896738 -5.9611444e-09 6.2325842e-07 1.0230709e-07 -7.4344894e-07 -2.9896738 0 Loop time of 2.36938 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98967147242 -2.98967380955 -2.98967380955 Force two-norm initial, final = 0.00971066 1.51936e-08 Force max component initial, final = 0.00697133 3.5469e-09 Final line search alpha, max atom move = 0.5 1.77345e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.301 | 2.301 | 2.301 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Other | | 0.0505 | | | 2.13 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: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950447 -2.9889243 -2.9889243 2.6323397 -4.6997754 5.1830554 7.4137392 -2.9889243 0 950500 -2.9889512 -2.9889512 0.2317466 0.29582167 0.098614864 0.30080327 -2.9889512 0 950600 -2.9889524 -2.9889524 0.12234388 0.1772043 0.16505519 0.024772151 -2.9889524 0 950700 -2.9889525 -2.9889525 0.0058545257 -0.025636878 0.031288601 0.011911854 -2.9889525 0 950800 -2.9889525 -2.9889525 2.1257863e-05 -0.01177568 0.00062289298 0.011216561 -2.9889525 0 950900 -2.9889525 -2.9889525 0.00031635747 0.0013069425 -0.011778174 0.011420304 -2.9889525 0 950931 -2.9889525 -2.9889525 1.9583873e-05 0.00015839911 -3.6601969e-05 -6.304552e-05 -2.9889525 0 Loop time of 3.17635 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98892431657 -2.98895250442 -2.98895250442 Force two-norm initial, final = 0.0142739 2.6302e-07 Force max component initial, final = 0.0101592 2.17141e-07 Final line search alpha, max atom move = 1 2.17141e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0804 | 3.0804 | 3.0804 | 0.0 | 96.98 Neigh | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.06 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 0.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Other | | 0.06918 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950931 -2.9878384 -2.9878384 3.997741 -4.247652 5.0658165 11.175059 -2.9878384 0 951000 -2.9878957 -2.9878957 0.0019031252 0.21517597 -0.15598801 -0.053478579 -2.9878957 0 951100 -2.9878967 -2.9878967 -0.057486075 -0.088962048 -0.056088234 -0.027407943 -2.9878967 0 951200 -2.9878967 -2.9878967 0.015030943 0.051216554 -0.050862008 0.044738283 -2.9878967 0 951300 -2.9878967 -2.9878967 0.0055498389 0.00067885299 -0.00068784843 0.016658512 -2.9878967 0 951400 -2.9878967 -2.9878967 0.00037904858 0.00023775 0.00023066335 0.0006687324 -2.9878967 0 951409 -2.9878967 -2.9878967 -0.00065458947 -0.00061924224 -0.00071457228 -0.00062995388 -2.9878967 0 Loop time of 3.19733 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98783840303 -2.98789669295 -2.98789669295 Force two-norm initial, final = 0.0183185 1.56764e-06 Force max component initial, final = 0.0153157 9.79432e-07 Final line search alpha, max atom move = 1 9.79432e-07 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0983 | 3.0983 | 3.0983 | 0.0 | 96.90 Neigh | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 0.15 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 0.75 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Other | | 0.06954 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951409 -2.9866699 -2.9866699 4.5445401 -3.5938658 4.6383169 12.589169 -2.9866699 0 951500 -2.9867389 -2.9867389 0.033033215 0.044782495 0.24595266 -0.19163552 -2.9867389 0 951600 -2.9867402 -2.9867402 0.012164276 0.15200794 0.0026083836 -0.11812349 -2.9867402 0 951700 -2.9867402 -2.9867402 -0.0081347431 0.016787219 -0.018287338 -0.022904111 -2.9867402 0 951800 -2.9867403 -2.9867403 -0.025036713 -0.015294132 -0.029508775 -0.030307231 -2.9867403 0 951900 -2.9867403 -2.9867403 0.0016592085 0.0012468512 0.00030937381 0.0034214006 -2.9867403 0 952000 -2.9867403 -2.9867403 -0.0011379766 -0.0014254612 -0.0018149974 -0.00017347125 -2.9867403 0 952100 -2.9867403 -2.9867403 -7.7595874e-05 0.0001869686 9.0899426e-05 -0.00051065564 -2.9867403 0 952113 -2.9867403 -2.9867403 -8.2924837e-06 -5.9581126e-06 2.4199968e-06 -2.1339335e-05 -2.9867403 0 Loop time of 4.67524 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98666987375 -2.98674026298 -2.98674026298 Force two-norm initial, final = 0.0196361 9.3712e-08 Force max component initial, final = 0.0172578 2.92512e-08 Final line search alpha, max atom move = 0.5 1.46256e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5311 | 4.5311 | 4.5311 | 0.0 | 96.92 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 0.13 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 0.77 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952113 -2.9855814 -2.9855814 4.2502125 -2.9974981 3.9079373 11.840198 -2.9855814 0 952200 -2.9856442 -2.9856442 -0.20356307 -0.30025179 -0.35318137 0.042743935 -2.9856442 0 952300 -2.9856444 -2.9856444 -0.038889121 -0.074669385 0.017977651 -0.059975629 -2.9856444 0 952400 -2.9856444 -2.9856444 -0.0011242858 2.7700134e-05 -0.0012121439 -0.0021884137 -2.9856444 0 952468 -2.9856444 -2.9856444 -5.4229515e-08 1.0097381e-06 -6.0950515e-06 4.9226249e-06 -2.9856444 0 Loop time of 2.33419 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98558139002 -2.98564438873 -2.98564438873 Force two-norm initial, final = 0.0181603 2.4857e-07 Force max component initial, final = 0.0162354 5.6251e-08 Final line search alpha, max atom move = 0.5 2.81255e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2607 | 2.2607 | 2.2607 | 0.0 | 96.85 Neigh | 0.0042861 | 0.0042861 | 0.0042861 | 0.0 | 0.18 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 0.77 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.05084 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952468 -2.9846641 -2.9846641 3.7054211 -2.2100986 3.147208 10.179154 -2.9846641 0 952500 -2.9847084 -2.9847084 -0.65629839 -0.75063044 -1.1405318 -0.07773298 -2.9847084 0 952600 -2.9847101 -2.9847101 0.058652572 0.053556966 0.1276896 -0.0052888457 -2.9847101 0 952700 -2.9847101 -2.9847101 0.010904317 -0.0017368036 0.00020694046 0.034242814 -2.9847101 0 952800 -2.9847101 -2.9847101 -0.0089912256 -0.013791084 -0.01335126 0.00016866685 -2.9847101 0 952900 -2.9847101 -2.9847101 -0.006056667 -0.013497069 0.0032116765 -0.0078846089 -2.9847101 0 953000 -2.9847102 -2.9847102 -0.00012893265 0.00013945417 -0.00043425105 -9.2001067e-05 -2.9847102 0 953100 -2.9847102 -2.9847102 6.4074875e-05 2.7450512e-05 0.0001014719 6.3302208e-05 -2.9847102 0 953159 -2.9847102 -2.9847102 -6.7931236e-06 1.5931336e-05 -2.5525277e-05 -1.0785429e-05 -2.9847102 0 Loop time of 4.69448 on 1 procs for 691 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 = -2.98466410765 -2.98471015019 -2.98471015019 Force two-norm initial, final = 0.0154159 4.45696e-08 Force max component initial, final = 0.0139614 3.50161e-08 Final line search alpha, max atom move = 1 3.50161e-08 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5521 | 4.5521 | 4.5521 | 0.0 | 96.97 Neigh | 0.0038767 | 0.0038767 | 0.0038767 | 0.0 | 0.08 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.76 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953159 -2.9839644 -2.9839644 2.7882033 -1.6795895 2.2545795 7.7896198 -2.9839644 0 953200 -2.9839904 -2.9839904 0.05808253 0.084406327 0.063825684 0.026015578 -2.9839904 0 953300 -2.9839915 -2.9839915 0.025950873 0.017795873 0.03893954 0.021117206 -2.9839915 0 953400 -2.9839916 -2.9839916 0.014476783 0.015638618 0.014491573 0.013300157 -2.9839916 0 953500 -2.9839916 -2.9839916 0.0059459395 0.01156771 -0.0002939562 0.0065640648 -2.9839916 0 953600 -2.9839916 -2.9839916 0.00034868681 -0.0014798177 0.0011111602 0.0014147179 -2.9839916 0 953700 -2.9839916 -2.9839916 -3.8936031e-05 -3.5951361e-05 -0.00010403823 2.3181495e-05 -2.9839916 0 953800 -2.9839916 -2.9839916 2.7707155e-07 4.2687951e-07 2.5449287e-07 1.4984226e-07 -2.9839916 0 953876 -2.9839916 -2.9839916 -4.2695768e-11 5.6254939e-10 -2.6931162e-10 -4.2132507e-10 -2.9839916 0 Loop time of 4.60903 on 1 procs for 717 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98396442453 -2.98399162723 -2.98399162723 Force two-norm initial, final = 0.0117371 1.17942e-11 Force max component initial, final = 0.0106864 2.79053e-12 Final line search alpha, max atom move = 0.5 1.39526e-12 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4688 | 4.4688 | 4.4688 | 0.0 | 96.96 Neigh | 0.0042713 | 0.0042713 | 0.0042713 | 0.0 | 0.09 Comm | 0.035477 | 0.035477 | 0.035477 | 0.0 | 0.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.09955 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953876 -2.9835046 -2.9835046 1.853102 -1.0352325 1.4437677 5.1507707 -2.9835046 0 953900 -2.9835156 -2.9835156 0.70640831 0.073765416 0.78560267 1.2598568 -2.9835156 0 954000 -2.9835165 -2.9835165 0.018271772 -0.0039096734 -0.0042671683 0.062992159 -2.9835165 0 954100 -2.9835165 -2.9835165 -0.0055425271 0.0076238628 0.000903209 -0.025154653 -2.9835165 0 954200 -2.9835165 -2.9835165 -0.0036150032 -0.025311007 0.0022338841 0.012232114 -2.9835165 0 954300 -2.9835165 -2.9835165 -0.0076841134 -0.010523473 -0.0069392438 -0.0055896231 -2.9835165 0 954400 -2.9835165 -2.9835165 0.00043986683 0.00041481992 0.00052060843 0.00038417216 -2.9835165 0 954500 -2.9835165 -2.9835165 -2.6107544e-05 -9.9617932e-06 -1.6683267e-05 -5.1677572e-05 -2.9835165 0 954581 -2.9835165 -2.9835165 -3.3592409e-06 -5.7097632e-06 3.0798965e-06 -7.4478559e-06 -2.9835165 0 Loop time of 4.6503 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98350457458 -2.98351654839 -2.98351654839 Force two-norm initial, final = 0.00772221 1.56999e-08 Force max component initial, final = 0.00706748 1.02192e-08 Final line search alpha, max atom move = 0.5 5.10962e-09 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5111 | 4.5111 | 4.5111 | 0.0 | 97.01 Neigh | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.04 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954581 -2.9832972 -2.9832972 0.81929218 -0.58017925 0.69671796 2.3413378 -2.9832972 0 954600 -2.9832995 -2.9832995 0.03340717 -0.32130367 0.22105814 0.20046704 -2.9832995 0 954700 -2.9832997 -2.9832997 0.0076825478 -0.0044359139 -0.0031634418 0.030646999 -2.9832997 0 954800 -2.9832997 -2.9832997 0.0046328848 0.0097882295 0.00602294 -0.001912515 -2.9832997 0 954900 -2.9832997 -2.9832997 0.0002094833 -0.0019756869 0.0045561838 -0.001952047 -2.9832997 0 955000 -2.9832997 -2.9832997 0.00076026976 0.00083080942 0.00024735706 0.0012026428 -2.9832997 0 955085 -2.9832997 -2.9832997 -5.2273999e-05 -6.5511845e-05 -0.00017069289 7.9382741e-05 -2.9832997 0 Loop time of 3.37963 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98329716326 -2.98329969143 -2.98329969143 Force two-norm initial, final = 0.00355671 2.75152e-07 Force max component initial, final = 0.00321299 2.34251e-07 Final line search alpha, max atom move = 1 2.34251e-07 Iterations, force evaluations = 504 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2817 | 3.2817 | 3.2817 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 0.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.02 Other | | 0.07267 | | | 2.15 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: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955085 -2.9833442 -2.9833442 -0.15732561 0.089381284 -0.11903872 -0.4423194 -2.9833442 0 955100 -2.9833443 -2.9833443 -0.00049376733 0.0018580719 -0.042685145 0.039345771 -2.9833443 0 955200 -2.9833443 -2.9833443 0.022907776 0.012075783 0.031174762 0.025472783 -2.9833443 0 955300 -2.9833443 -2.9833443 0.00077152045 0.00021784807 0.001928772 0.00016794129 -2.9833443 0 955400 -2.9833443 -2.9833443 -0.00051299068 0.00099003715 -0.00070015812 -0.0018288511 -2.9833443 0 955440 -2.9833443 -2.9833443 -4.1001856e-06 -7.303851e-06 2.1303116e-06 -7.1270174e-06 -2.9833443 0 Loop time of 2.3329 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98334423515 -2.98334432215 -2.98334432215 Force two-norm initial, final = 0.000660201 4.42148e-07 Force max component initial, final = 0.000607023 7.9069e-08 Final line search alpha, max atom move = 0.5 3.95345e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.264 | 2.264 | 2.264 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 0.76 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.05061 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955440 -2.9836446 -2.9836446 -1.1052185 0.82431273 -0.94240335 -3.1975649 -2.9836446 0 955500 -2.9836492 -2.9836492 0.13700794 0.082462061 0.16539124 0.16317053 -2.9836492 0 955600 -2.9836493 -2.9836493 0.0001105093 0.0025363089 -0.00087812586 -0.0013266551 -2.9836493 0 955700 -2.9836493 -2.9836493 -0.00035578333 9.4021209e-05 -0.00096118288 -0.00020018831 -2.9836493 0 955796 -2.9836493 -2.9836493 -8.4933877e-07 1.1700275e-07 -7.7898645e-07 -1.8860326e-06 -2.9836493 0 Loop time of 2.38481 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98364459684 -2.98364928754 -2.98364928754 Force two-norm initial, final = 0.0048562 1.02269e-07 Force max component initial, final = 0.00438818 2.42679e-08 Final line search alpha, max atom move = 0.5 1.21339e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3146 | 2.3146 | 2.3146 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.76 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.02 Other | | 0.05175 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955796 -2.9841953 -2.9841953 -2.130344 1.0513033 -1.6377088 -5.8046265 -2.9841953 0 955800 -2.9842029 -2.9842029 -4.5577744 -8.2431464 0.76085321 -6.1910299 -2.9842029 0 955900 -2.9842111 -2.9842111 0.033747712 0.069536236 -0.039105067 0.070811967 -2.9842111 0 956000 -2.9842111 -2.9842111 0.00034979858 0.0043461069 -0.0017602665 -0.0015364447 -2.9842111 0 956100 -2.9842111 -2.9842111 0.00049659346 0.00021505061 0.0023652854 -0.0010905556 -2.9842111 0 956151 -2.9842111 -2.9842111 -6.0921512e-08 -2.1134207e-06 -4.3277661e-08 1.9739338e-06 -2.9842111 0 Loop time of 2.37304 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98419528515 -2.98421108984 -2.98421108984 Force two-norm initial, final = 0.00866893 6.76323e-08 Force max component initial, final = 0.00796538 1.51195e-08 Final line search alpha, max atom move = 0.5 7.55976e-09 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3017 | 2.3017 | 2.3017 | 0.0 | 96.99 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.07 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.75 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Other | | 0.05122 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 956151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956151 -2.9849782 -2.9849782 -2.8587573 1.7268773 -2.3124325 -7.9907167 -2.9849782 0 956200 -2.9850069 -2.9850069 -0.32762249 -0.53746203 -0.48771201 0.042306582 -2.9850069 0 956300 -2.9850091 -2.9850091 -0.1860652 0.13486491 -0.2515318 -0.4415287 -2.9850091 0 956400 -2.9850094 -2.9850094 0.00012336789 -0.0040019604 0.069771357 -0.065399293 -2.9850094 0 956500 -2.9850095 -2.9850095 0.0095441662 0.0092123445 0.020994256 -0.0015741018 -2.9850095 0 956600 -2.9850095 -2.9850095 -0.0085222222 -0.0031421891 -0.018061369 -0.0043631088 -2.9850095 0 956700 -2.9850095 -2.9850095 -0.00017870812 -0.00038737087 0.00014416843 -0.00029292192 -2.9850095 0 956800 -2.9850095 -2.9850095 -8.4667537e-05 -0.00011792106 4.2825853e-05 -0.0001789074 -2.9850095 0 956857 -2.9850095 -2.9850095 -9.203106e-08 -4.7494281e-08 -2.6998092e-09 -2.2589909e-07 -2.9850095 0 Loop time of 4.60697 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98497821488 -2.98500947081 -2.98500947081 Force two-norm initial, final = 0.0120372 2.05533e-08 Force max component initial, final = 0.0109637 5.14033e-09 Final line search alpha, max atom move = 0.5 2.57016e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4687 | 4.4687 | 4.4687 | 0.0 | 97.00 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.05 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 0.76 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.1 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 956857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956857 -2.9859606 -2.9859606 -3.5252474 2.2859831 -3.0167918 -9.8449334 -2.9859606 0 956900 -2.986004 -2.986004 0.39054421 0.88398014 0.50865705 -0.22100455 -2.986004 0 957000 -2.9860082 -2.9860082 0.082007462 -0.04587884 -0.10130725 0.39320848 -2.9860082 0 957100 -2.986009 -2.986009 -0.086935758 -0.079875368 -0.1004647 -0.080467205 -2.986009 0 957200 -2.9860091 -2.9860091 0.011769531 0.02092298 0.053750551 -0.039364936 -2.9860091 0 957300 -2.9860091 -2.9860091 0.0056797631 0.010670844 0.015789621 -0.009421176 -2.9860091 0 957400 -2.9860091 -2.9860091 -0.011898652 -0.0044538462 -0.0093733691 -0.02186874 -2.9860091 0 957500 -2.9860091 -2.9860091 -0.0009571408 -0.0014741109 -0.0026208105 0.001223499 -2.9860091 0 957524 -2.9860091 -2.9860091 0.00035119059 0.00031295896 0.00015321671 0.00058739612 -2.9860091 0 Loop time of 4.41934 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98596061084 -2.98600910225 -2.98600910225 Force two-norm initial, final = 0.0149397 9.63445e-07 Force max component initial, final = 0.0135051 8.05812e-07 Final line search alpha, max atom move = 1 8.05812e-07 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2872 | 4.2872 | 4.2872 | 0.0 | 97.01 Neigh | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.04 Comm | 0.033344 | 0.033344 | 0.033344 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.02 Other | | 0.09619 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 957524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957524 -2.9870824 -2.9870824 -3.9982669 2.8070193 -3.7190598 -11.08276 -2.9870824 0 957600 -2.9871411 -2.9871411 -0.37063662 -0.71966852 -0.1122077 -0.28003364 -2.9871411 0 957700 -2.9871443 -2.9871443 0.22101582 0.097573324 0.25360009 0.31187403 -2.9871443 0 957800 -2.9871446 -2.9871446 0.039505142 0.066584745 0.019401218 0.032529462 -2.9871446 0 957900 -2.9871446 -2.9871446 -0.015757072 -0.012417016 -0.012749119 -0.022105079 -2.9871446 0 958000 -2.9871446 -2.9871446 0.035363781 0.035864331 0.03920537 0.031021642 -2.9871446 0 958100 -2.9871446 -2.9871446 -0.00034381075 -0.00043194647 -0.000462319 -0.00013716677 -2.9871446 0 958200 -2.9871446 -2.9871446 0.00025236049 0.00031709433 0.00027877532 0.00016121182 -2.9871446 0 958230 -2.9871446 -2.9871446 -3.2957333e-08 1.0461271e-05 -1.0498128e-05 -6.2014329e-08 -2.9871446 0 Loop time of 4.8127 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98708242467 -2.98714462103 -2.98714462103 Force two-norm initial, final = 0.017013 5.40174e-08 Force max component initial, final = 0.0151996 1.4395e-08 Final line search alpha, max atom move = 0.5 7.19752e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6691 | 4.6691 | 4.6691 | 0.0 | 97.02 Neigh | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.04 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1047 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958230 -2.9882341 -2.9882341 -4.0527619 3.3796082 -4.2902699 -11.247624 -2.9882341 0 958300 -2.9882957 -2.9882957 0.19554087 0.7426579 -0.17654363 0.020508353 -2.9882957 0 958400 -2.9882983 -2.9882983 -0.031137304 -0.12278366 -0.066708597 0.096080339 -2.9882983 0 958500 -2.9882984 -2.9882984 0.014369983 -0.010898513 0.071602139 -0.017593676 -2.9882984 0 958600 -2.9882984 -2.9882984 -0.0023267199 -0.010411514 0.0045357393 -0.0011043847 -2.9882984 0 958700 -2.9882984 -2.9882984 -0.0054565547 -0.012647776 0.0074498386 -0.011171727 -2.9882984 0 958800 -2.9882984 -2.9882984 0.0032402538 -0.00078702883 0.0066688121 0.0038389782 -2.9882984 0 958900 -2.9882984 -2.9882984 0.00029125828 -0.0010275974 0.0026932321 -0.0007918599 -2.9882984 0 959000 -2.9882984 -2.9882984 0.0009713427 0.0016343456 0.0013021568 -2.2474294e-05 -2.9882984 0 959091 -2.9882984 -2.9882984 -2.6528955e-05 6.8842489e-05 -0.00015733363 8.9042721e-06 -2.9882984 0 Loop time of 5.75043 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98823410579 -2.98829843954 -2.98829843954 Force two-norm initial, final = 0.0176629 2.42695e-07 Force max component initial, final = 0.0154216 2.15687e-07 Final line search alpha, max atom move = 1 2.15687e-07 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5758 | 5.5758 | 5.5758 | 0.0 | 96.96 Neigh | 0.0056462 | 0.0056462 | 0.0056462 | 0.0 | 0.10 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.76 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.1245 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959091 -2.9892362 -2.9892362 -3.2754481 4.1170003 -4.669673 -9.2736715 -2.9892362 0 959100 -2.9892693 -2.9892693 -2.8517838 -1.8983479 -1.3499517 -5.3070519 -2.9892693 0 959200 -2.9892834 -2.9892834 0.046349857 0.057942049 0.24768379 -0.16657626 -2.9892834 0 959300 -2.9892837 -2.9892837 0.016435005 -0.089685644 0.048331793 0.090658866 -2.9892837 0 959400 -2.9892837 -2.9892837 -0.011184931 -0.020899437 0.0086343546 -0.021289711 -2.9892837 0 959500 -2.9892837 -2.9892837 0.035383345 0.025639118 0.049067742 0.031443176 -2.9892837 0 959600 -2.9892837 -2.9892837 -0.0011965349 -0.0024291498 -0.0014025412 0.00024208619 -2.9892837 0 959700 -2.9892837 -2.9892837 -2.3517853e-05 5.1461271e-05 -4.7201855e-05 -7.4812974e-05 -2.9892837 0 959795 -2.9892837 -2.9892837 -3.1704826e-07 3.1042789e-07 -2.9313686e-07 -9.684358e-07 -2.9892837 0 Loop time of 4.56026 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98923620963 -2.98928370713 -2.98928370713 Force two-norm initial, final = 0.0157398 7.12786e-09 Force max component initial, final = 0.0127118 1.58021e-09 Final line search alpha, max atom move = 0.5 7.90104e-10 Iterations, force evaluations = 704 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4229 | 4.4229 | 4.4229 | 0.0 | 96.99 Neigh | 0.0040102 | 0.0040102 | 0.0040102 | 0.0 | 0.09 Comm | 0.034129 | 0.034129 | 0.034129 | 0.0 | 0.75 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.09832 | | | 2.16 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: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959795 -2.989833 -2.989833 -1.8771677 4.5801275 -4.8382347 -5.3733959 -2.989833 0 959800 -2.989845 -2.989845 -0.11869653 1.2519251 -0.37698798 -1.2310267 -2.989845 0 959900 -2.9898496 -2.9898496 0.1624377 0.32553683 0.31456779 -0.15279151 -2.9898496 0 960000 -2.9898499 -2.9898499 0.032814574 0.040484483 0.00034635592 0.057612884 -2.9898499 0 960100 -2.98985 -2.98985 -0.0067381351 -0.023996132 -0.0070388713 0.010820598 -2.98985 0 960200 -2.98985 -2.98985 0.015964806 0.025887256 0.022985814 -0.00097865142 -2.98985 0 960300 -2.98985 -2.98985 -0.00024987851 0.0023617558 0.00041577206 -0.0035271634 -2.98985 0 960400 -2.98985 -2.98985 -0.00066036074 -0.00066935963 -0.00036369678 -0.00094802581 -2.98985 0 960499 -2.98985 -2.98985 -3.8429806e-06 4.7944247e-06 5.1095028e-06 -2.1432869e-05 -2.98985 0 Loop time of 4.63454 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98983299939 -2.98984996009 -2.98984996009 Force two-norm initial, final = 0.0119264 3.52605e-08 Force max component initial, final = 0.00736393 2.93737e-08 Final line search alpha, max atom move = 0.5 1.46869e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4946 | 4.4946 | 4.4946 | 0.0 | 96.98 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.08 Comm | 0.035334 | 0.035334 | 0.035334 | 0.0 | 0.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.02 Other | | 0.1002 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960499 -2.9897404 -2.9897404 0.43734547 4.9269081 -4.567882 0.95301028 -2.9897404 0 960500 -2.9897418 -2.9897418 -0.55550078 -0.27868045 -0.69233852 -0.69548338 -2.9897418 0 960600 -2.9897422 -2.9897422 -0.01809221 0.0037759614 -0.070629777 0.012577185 -2.9897422 0 960700 -2.9897422 -2.9897422 -0.0036137548 -0.0035747775 -0.0036217238 -0.0036447632 -2.9897422 0 960800 -2.9897422 -2.9897422 -4.727758e-05 -0.00057793952 0.0013162486 -0.00088014186 -2.9897422 0 960854 -2.9897422 -2.9897422 -1.3216701e-07 1.1832139e-06 -3.6159237e-06 2.0362088e-06 -2.9897422 0 Loop time of 2.37016 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98974042129 -2.9897422002 -2.9897422002 Force two-norm initial, final = 0.00930605 1.30164e-07 Force max component initial, final = 0.00675127 2.41299e-08 Final line search alpha, max atom move = 0.5 1.2065e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3006 | 2.3006 | 2.3006 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Other | | 0.05133 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960854 -2.9887842 -2.9887842 3.4559881 4.8440131 -3.8473613 9.3713124 -2.9887842 0 960900 -2.9888229 -2.9888229 -0.018460711 0.77065715 -0.42104794 -0.40499134 -2.9888229 0 961000 -2.9888255 -2.9888255 -0.035007756 -0.28640456 0.072370172 0.10901112 -2.9888255 0 961100 -2.988826 -2.988826 -0.10722984 -0.040876251 -0.17724426 -0.103569 -2.988826 0 961200 -2.9888262 -2.9888262 -0.0050467264 -0.040707941 0.042304142 -0.01673638 -2.9888262 0 961300 -2.9888262 -2.9888262 0.00037950958 -0.0015045486 -0.0015226121 0.0041656894 -2.9888262 0 961400 -2.9888262 -2.9888262 0.0001431832 0.00014506439 0.0001826197 0.00010186551 -2.9888262 0 961500 -2.9888262 -2.9888262 9.3450432e-08 1.2820153e-07 6.1562516e-07 -4.6347539e-07 -2.9888262 0 961563 -2.9888262 -2.9888262 -2.2534638e-10 6.1745299e-09 -1.2054352e-09 -5.6451338e-09 -2.9888262 0 Loop time of 4.65114 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98878418089 -2.98882619325 -2.98882619325 Force two-norm initial, final = 0.0158165 1.09171e-10 Force max component initial, final = 0.0128417 2.53726e-11 Final line search alpha, max atom move = 0.5 1.26863e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5115 | 4.5115 | 4.5115 | 0.0 | 97.00 Neigh | 0.0024979 | 0.0024979 | 0.0024979 | 0.0 | 0.05 Comm | 0.035219 | 0.035219 | 0.035219 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.02 Other | | 0.1011 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 961563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961563 -2.9870379 -2.9870379 6.4340455 4.2487836 -2.8276076 17.88096 -2.9870379 0 961600 -2.9871695 -2.9871695 0.73911275 0.52019228 0.043331734 1.6538142 -2.9871695 0 961700 -2.9871795 -2.9871795 -0.053730649 -0.32989639 -0.027278226 0.19598267 -2.9871795 0 961800 -2.9871797 -2.9871797 0.037071263 0.026364603 0.049594169 0.035255016 -2.9871797 0 961900 -2.9871797 -2.9871797 -0.014721664 -0.012316401 -0.0018964388 -0.029952153 -2.9871797 0 962000 -2.9871797 -2.9871797 -0.00016324591 -0.0007388478 -0.00099888667 0.0012479967 -2.9871797 0 962100 -2.9871797 -2.9871797 0.00017995514 0.00018802385 0.0001723263 0.00017951526 -2.9871797 0 962200 -2.9871797 -2.9871797 -5.9990702e-06 4.6920034e-07 2.4867684e-06 -2.0953179e-05 -2.9871797 0 962284 -2.9871797 -2.9871797 2.3513406e-08 8.6297549e-08 2.489273e-07 -2.6468463e-07 -2.9871797 0 Loop time of 4.81278 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98703790368 -2.98717970771 -2.98717970771 Force two-norm initial, final = 0.0264143 1.36168e-09 Force max component initial, final = 0.0245074 3.6274e-10 Final line search alpha, max atom move = 0.5 1.8137e-10 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6654 | 4.6654 | 4.6654 | 0.0 | 96.94 Neigh | 0.005625 | 0.005625 | 0.005625 | 0.0 | 0.12 Comm | 0.036752 | 0.036752 | 0.036752 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.1041 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962284 -2.9848009 -2.9848009 8.6206483 3.2005482 -1.8131111 24.474508 -2.9848009 0 962300 -2.9850213 -2.9850213 0.26833036 1.5179593 -1.1187095 0.40574126 -2.9850213 0 962400 -2.985048 -2.985048 -0.086915712 -0.14235101 -0.14931009 0.030913964 -2.985048 0 962500 -2.9850492 -2.9850492 -0.10429236 0.067273097 0.096125866 -0.47627606 -2.9850492 0 962600 -2.9850496 -2.9850496 0.013350077 0.049132088 0.057549229 -0.066631086 -2.9850496 0 962700 -2.9850497 -2.9850497 0.0028387249 -0.0033612642 -0.0050843475 0.016961786 -2.9850497 0 962800 -2.9850497 -2.9850497 0.0037379996 0.0031914537 0.0060042147 0.0020183305 -2.9850497 0 962900 -2.9850497 -2.9850497 -0.0016478261 -0.0016342091 -0.00015510563 -0.0031541636 -2.9850497 0 962990 -2.9850497 -2.9850497 -1.8592396e-06 2.0978368e-07 -2.5152744e-06 -3.272228e-06 -2.9850497 0 Loop time of 4.73695 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98480087731 -2.98504974284 -2.98504974284 Force two-norm initial, final = 0.0352033 2.99557e-07 Force max component initial, final = 0.0335568 5.7445e-08 Final line search alpha, max atom move = 0.5 2.87225e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5916 | 4.5916 | 4.5916 | 0.0 | 96.93 Neigh | 0.0059483 | 0.0059483 | 0.0059483 | 0.0 | 0.13 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.1027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962990 -2.9824018 -2.9824018 9.6639041 1.9628599 -1.0009283 28.029781 -2.9824018 0 963000 -2.9826548 -2.9826548 2.1718436 0.56960272 4.1041475 1.8417805 -2.9826548 0 963100 -2.9827114 -2.9827114 0.035114486 -0.41133958 0.37381059 0.14287245 -2.9827114 0 963200 -2.9827139 -2.9827139 -0.14338631 -0.33773061 -0.013572234 -0.078856096 -2.9827139 0 963300 -2.9827141 -2.9827141 0.065438207 0.020321265 0.11472938 0.06126397 -2.9827141 0 963400 -2.9827141 -2.9827141 -0.1274089 -0.16269824 -0.093177652 -0.1263508 -2.9827141 0 963500 -2.9827141 -2.9827141 0.0018593196 0.0016020853 0.004662248 -0.00068637444 -2.9827141 0 963600 -2.9827141 -2.9827141 4.28225e-07 -7.050033e-06 2.0123905e-07 8.133469e-06 -2.9827141 0 963697 -2.9827141 -2.9827141 7.1590975e-09 -4.7324011e-09 2.1607785e-08 4.6019085e-09 -2.9827141 0 Loop time of 4.6941 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98240179827 -2.98271413634 -2.98271413634 Force two-norm initial, final = 0.0399926 2.4486e-10 Force max component initial, final = 0.0384505 5.95683e-11 Final line search alpha, max atom move = 0.5 2.97842e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5495 | 4.5495 | 4.5495 | 0.0 | 96.92 Neigh | 0.0059092 | 0.0059092 | 0.0059092 | 0.0 | 0.13 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 0.76 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963697 -2.9800742 -2.9800742 9.7961133 0.8313825 -0.39929187 28.956249 -2.9800742 0 963700 -2.9801139 -2.9801139 11.170019 5.051415 4.0502248 24.408417 -2.9801139 0 963800 -2.9803917 -2.9803917 0.094724676 -0.071669309 -0.53173211 0.88757545 -2.9803917 0 963900 -2.9803956 -2.9803956 -0.022009726 0.029882394 0.1120574 -0.20796897 -2.9803956 0 964000 -2.9803959 -2.9803959 -0.055059598 -0.035341594 -0.15408458 0.024247378 -2.9803959 0 964100 -2.980396 -2.980396 0.034202782 -0.0077213753 0.079828819 0.030500901 -2.980396 0 964200 -2.980396 -2.980396 -0.00070209227 -0.0056265876 -0.015326744 0.018847055 -2.980396 0 964300 -2.980396 -2.980396 -0.001340447 -0.00043220727 -0.0020282777 -0.0015608561 -2.980396 0 964400 -2.980396 -2.980396 -5.4134361e-05 -6.9396939e-05 -3.8035691e-05 -5.4970453e-05 -2.980396 0 964402 -2.980396 -2.980396 5.9697486e-05 -4.6474839e-05 0.00011024922 0.00011531808 -2.980396 0 Loop time of 4.61417 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98007418244 -2.98039600668 -2.98039600668 Force two-norm initial, final = 0.0411801 2.562e-07 Force max component initial, final = 0.0397441 1.5827e-07 Final line search alpha, max atom move = 0.5 7.9135e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4697 | 4.4697 | 4.4697 | 0.0 | 96.87 Neigh | 0.006695 | 0.006695 | 0.006695 | 0.0 | 0.15 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.79 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.1004 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964402 -2.9779411 -2.9779411 9.0321176 -0.26919132 -0.11264218 27.478186 -2.9779411 0 964500 -2.9782278 -2.9782278 0.27014251 0.32767593 0.17241022 0.31034137 -2.9782278 0 964600 -2.9782305 -2.9782305 0.17275762 -0.16225315 0.47572537 0.20480065 -2.9782305 0 964700 -2.9782309 -2.9782309 0.053627727 0.11546514 0.045339172 7.8864268e-05 -2.9782309 0 964800 -2.9782309 -2.9782309 -0.0023639357 -0.0055588669 -0.0035390086 0.0020060684 -2.9782309 0 964900 -2.9782309 -2.9782309 -0.00024891735 -0.0013996021 -0.0014277173 0.0020805674 -2.9782309 0 965000 -2.9782309 -2.9782309 1.8126117e-07 -1.5624752e-06 -5.6385098e-06 7.7447685e-06 -2.9782309 0 965100 -2.9782309 -2.9782309 -6.5558871e-08 -2.2633562e-07 -2.4587954e-07 2.7553855e-07 -2.9782309 0 965108 -2.9782309 -2.9782309 2.8614463e-10 1.399928e-09 -3.7995293e-10 -1.6154113e-10 -2.9782309 0 Loop time of 4.76804 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97794105854 -2.97823090627 -2.97823090627 Force two-norm initial, final = 0.0390663 1.05288e-10 Force max component initial, final = 0.0377381 2.4603e-11 Final line search alpha, max atom move = 0.5 1.23015e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6207 | 4.6207 | 4.6207 | 0.0 | 96.91 Neigh | 0.0087309 | 0.0087309 | 0.0087309 | 0.0 | 0.18 Comm | 0.03579 | 0.03579 | 0.03579 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.1019 | | | 2.14 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965108 -2.97605 -2.97605 8.2711694 -0.65416102 0.09043616 25.377233 -2.97605 0 965200 -2.9762875 -2.9762875 0.94122486 1.0712983 0.66781605 1.0845602 -2.9762875 0 965300 -2.9762927 -2.9762927 -0.28742088 -0.09469524 -0.46994329 -0.29762412 -2.9762927 0 965400 -2.976293 -2.976293 0.096391128 0.12070587 0.089069817 0.079397699 -2.976293 0 965500 -2.976293 -2.976293 -0.076810291 -0.062796336 -0.1555668 -0.012067741 -2.976293 0 965600 -2.976293 -2.976293 0.024433334 0.011248694 0.022070743 0.039980566 -2.976293 0 965700 -2.976293 -2.976293 -0.00046714098 0.00031012026 0.002260605 -0.0039721481 -2.976293 0 965800 -2.976293 -2.976293 -0.0014918146 -0.0027897053 -0.0019298211 0.00024408256 -2.976293 0 965812 -2.976293 -2.976293 3.0008193e-05 0.0003072005 -0.0001306368 -8.6539122e-05 -2.976293 0 Loop time of 4.75986 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97604995397 -2.97629303109 -2.97629303109 Force two-norm initial, final = 0.0360544 6.21236e-07 Force max component initial, final = 0.0348731 4.22423e-07 Final line search alpha, max atom move = 0.5 2.11212e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6115 | 4.6115 | 4.6115 | 0.0 | 96.88 Neigh | 0.0075009 | 0.0075009 | 0.0075009 | 0.0 | 0.16 Comm | 0.036544 | 0.036544 | 0.036544 | 0.0 | 0.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.02 Other | | 0.1034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965812 -2.9766606 -2.9766606 -1.3730958 -0.34119021 0.52550776 -4.3036049 -2.9766606 0 965900 -2.9766691 -2.9766691 -0.0147824 -0.011951198 0.048179697 -0.080575699 -2.9766691 0 966000 -2.9766691 -2.9766691 -0.0013214192 -0.0030659159 0.0021019618 -0.0030003035 -2.9766691 0 966100 -2.9766691 -2.9766691 -8.0274391e-05 -0.00015495663 8.0729891e-05 -0.00016659644 -2.9766691 0 966188 -2.9766691 -2.9766691 4.0806908e-06 3.6309946e-05 -3.2811805e-05 8.7439314e-06 -2.9766691 0 Loop time of 2.47208 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97666061064 -2.97666910926 -2.97666910926 Force two-norm initial, final = 0.00617916 7.21715e-08 Force max component initial, final = 0.00591727 4.99196e-08 Final line search alpha, max atom move = 0.5 2.49598e-08 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3983 | 2.3983 | 2.3983 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.76 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Other | | 0.05461 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966188 -2.974798 -2.974798 7.090342 -1.0600654 0.19614071 22.134951 -2.974798 0 966200 -2.9749497 -2.9749497 0.32092159 -1.0310722 1.5381689 0.45566807 -2.9749497 0 966300 -2.9749849 -2.9749849 0.062614907 -0.02868301 0.1901504 0.026377325 -2.9749849 0 966400 -2.9749853 -2.9749853 0.053034487 0.051110077 0.17684195 -0.068848568 -2.9749853 0 966500 -2.9749855 -2.9749855 -0.042708447 -0.059484473 -0.00031210887 -0.06832876 -2.9749855 0 966600 -2.9749856 -2.9749856 -0.046649986 -0.03641397 -0.049861389 -0.053674597 -2.9749856 0 966700 -2.9749856 -2.9749856 -5.161092e-05 0.00034812287 8.292614e-05 -0.00058588178 -2.9749856 0 966724 -2.9749856 -2.9749856 -5.6698713e-05 -0.00042639395 -0.00040181636 0.00065811417 -2.9749856 0 Loop time of 3.61292 on 1 procs for 536 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 = -2.97479803567 -2.9749856132 -2.9749856132 Force two-norm initial, final = 0.0314754 1.40424e-06 Force max component initial, final = 0.0304314 9.04769e-07 Final line search alpha, max atom move = 1 9.04769e-07 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5005 | 3.5005 | 3.5005 | 0.0 | 96.89 Neigh | 0.0053401 | 0.0053401 | 0.0053401 | 0.0 | 0.15 Comm | 0.027449 | 0.027449 | 0.027449 | 0.0 | 0.76 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.01 Other | | 0.07894 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966724 -2.9734149 -2.9734149 6.0394497 -1.1521119 0.23565686 19.034804 -2.9734149 0 966800 -2.9735512 -2.9735512 -0.2533407 -0.0077377608 -0.5558927 -0.19639164 -2.9735512 0 966900 -2.973554 -2.973554 0.19893232 0.20552575 0.13547392 0.25579729 -2.973554 0 967000 -2.9735543 -2.9735543 -0.14481949 -0.18395458 -0.17292055 -0.077583351 -2.9735543 0 967100 -2.9735543 -2.9735543 0.026393656 0.076005987 -0.033576601 0.036751583 -2.9735543 0 967200 -2.9735544 -2.9735544 0.00031634971 0.00034470965 7.8652478e-05 0.000525687 -2.9735544 0 967294 -2.9735544 -2.9735544 1.2843941e-05 1.9009272e-06 1.4494231e-05 2.2136665e-05 -2.9735544 0 Loop time of 3.88629 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97341494628 -2.9735543552 -2.9735543552 Force two-norm initial, final = 0.0270775 3.85266e-08 Force max component initial, final = 0.0261822 3.04486e-08 Final line search alpha, max atom move = 1 3.04486e-08 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7656 | 3.7656 | 3.7656 | 0.0 | 96.89 Neigh | 0.0059259 | 0.0059259 | 0.0059259 | 0.0 | 0.15 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 0.76 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.02 Other | | 0.08438 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967294 -2.9722745 -2.9722745 4.956968 -1.2114088 0.24963082 15.832682 -2.9722745 0 967300 -2.9723396 -2.9723396 -0.096960923 1.3488381 2.149989 -3.7897098 -2.9723396 0 967400 -2.9723718 -2.9723718 0.20082272 0.064167648 0.27418733 0.26411317 -2.9723718 0 967500 -2.9723719 -2.9723719 -0.012968332 -0.021993355 -0.0065229539 -0.010388686 -2.9723719 0 967600 -2.9723719 -2.9723719 0.0003917742 -0.00090086709 0.00077422944 0.0013019603 -2.9723719 0 967700 -2.9723719 -2.9723719 0.00029216044 0.00072165341 -0.00050034434 0.00065517226 -2.9723719 0 967728 -2.9723719 -2.9723719 9.059871e-06 -5.5146383e-05 4.8704758e-05 3.3621238e-05 -2.9723719 0 Loop time of 2.87012 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97227450795 -2.97237189927 -2.97237189927 Force two-norm initial, final = 0.0225415 1.20139e-07 Force max component initial, final = 0.0217873 7.59179e-08 Final line search alpha, max atom move = 1 7.59179e-08 Iterations, force evaluations = 434 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7791 | 2.7791 | 2.7791 | 0.0 | 96.83 Neigh | 0.005626 | 0.005626 | 0.005626 | 0.0 | 0.20 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.77 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.02 Other | | 0.06283 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967728 -2.9713658 -2.9713658 3.9649357 -1.0111777 0.219328 12.686657 -2.9713658 0 967800 -2.9714267 -2.9714267 0.65002727 0.47910126 0.9082204 0.56276015 -2.9714267 0 967900 -2.9714289 -2.9714289 -0.065663685 -0.12366348 -0.10389175 0.030564174 -2.9714289 0 968000 -2.971429 -2.971429 -0.0031123276 0.030126648 -0.0063815784 -0.033082052 -2.971429 0 968100 -2.971429 -2.971429 -0.0063809229 -0.0098874745 -0.031035913 0.021780619 -2.971429 0 968200 -2.971429 -2.971429 0.00010810472 -0.00098698416 -0.0025882315 0.0038995298 -2.971429 0 968300 -2.971429 -2.971429 0.00011935582 2.1969906e-05 0.00018537964 0.00015071791 -2.971429 0 968400 -2.971429 -2.971429 3.7690972e-05 6.8301243e-05 3.4282577e-05 1.0489098e-05 -2.971429 0 968437 -2.971429 -2.971429 7.1101277e-06 2.9692221e-06 -3.8627187e-06 2.222388e-05 -2.971429 0 Loop time of 4.73101 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97136583572 -2.97142902769 -2.97142902769 Force two-norm initial, final = 0.0180626 3.15793e-08 Force max component initial, final = 0.0174645 3.05936e-08 Final line search alpha, max atom move = 1 3.05936e-08 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5858 | 4.5858 | 4.5858 | 0.0 | 96.93 Neigh | 0.0049863 | 0.0049863 | 0.0049863 | 0.0 | 0.11 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1034 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52010 Ave neighs/atom = 448.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968437 -2.970678 -2.970678 2.9287733 -0.8968141 0.16243764 9.5206962 -2.970678 0 968500 -2.9707122 -2.9707122 -0.34120516 -0.62992951 -0.38043588 -0.0132501 -2.9707122 0 968600 -2.9707144 -2.9707144 -0.23298265 -0.104819 -0.44161816 -0.1525108 -2.9707144 0 968700 -2.9707146 -2.9707146 -0.051644197 -0.037575315 -0.042358042 -0.074999232 -2.9707146 0 968800 -2.9707147 -2.9707147 0.0023291278 0.0024788478 0.0057357233 -0.0012271876 -2.9707147 0 968900 -2.9707147 -2.9707147 0.00075265534 -0.0041062746 -0.0017540615 0.0081183021 -2.9707147 0 968984 -2.9707147 -2.9707147 -0.00022498651 -0.00021152813 -0.00029999196 -0.00016343945 -2.9707147 0 Loop time of 3.65161 on 1 procs for 547 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 = -2.97067803505 -2.97071467157 -2.97071467157 Force two-norm initial, final = 0.0135744 6.16062e-07 Force max component initial, final = 0.0131102 4.13185e-07 Final line search alpha, max atom move = 1 4.13185e-07 Iterations, force evaluations = 547 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5399 | 3.5399 | 3.5399 | 0.0 | 96.94 Neigh | 0.003479 | 0.003479 | 0.003479 | 0.0 | 0.10 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 0.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.02 Other | | 0.07982 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968984 -2.9702044 -2.9702044 1.9170409 -0.767748 0.047232247 6.4716385 -2.9702044 0 969000 -2.9702197 -2.9702197 0.034040806 0.2819239 -0.18145121 0.001649731 -2.9702197 0 969100 -2.9702217 -2.9702217 0.020912298 0.038480362 -0.07055393 0.094810461 -2.9702217 0 969200 -2.9702217 -2.9702217 0.0045606146 0.0071807481 0.0030728537 0.0034282419 -2.9702217 0 969300 -2.9702218 -2.9702218 -0.0016319186 -0.0014684719 -0.00090611636 -0.0025211676 -2.9702218 0 969356 -2.9702218 -2.9702218 6.1444102e-05 0.00025377375 -5.7691936e-05 -1.1749506e-05 -2.9702218 0 Loop time of 2.51528 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97020442005 -2.97022175146 -2.97022175146 Force two-norm initial, final = 0.00925332 5.31609e-07 Force max component initial, final = 0.00891372 3.49597e-07 Final line search alpha, max atom move = 0.5 1.74798e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4393 | 2.4393 | 2.4393 | 0.0 | 96.98 Neigh | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.09 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 0.75 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Other | | 0.0545 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969356 -2.969937 -2.969937 1.2397372 -0.22154965 0.10800373 3.8327575 -2.969937 0 969400 -2.9699427 -2.9699427 0.047871032 0.06921266 0.0575161 0.016884336 -2.9699427 0 969500 -2.9699428 -2.9699428 0.00038998315 0.0054442885 -0.00099399293 -0.0032803461 -2.9699428 0 969600 -2.9699428 -2.9699428 -8.1629041e-06 0.0018038441 -0.0030874658 0.001259133 -2.9699428 0 969700 -2.9699428 -2.9699428 4.680482e-07 9.5777531e-05 -2.1821458e-05 -7.2551929e-05 -2.9699428 0 969711 -2.9699428 -2.9699428 -2.1478139e-08 -3.0511687e-07 6.0749773e-07 -3.6681528e-07 -2.9699428 0 Loop time of 2.33899 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96993700401 -2.96994283946 -2.96994283946 Force two-norm initial, final = 0.00544158 1.65638e-08 Force max component initial, final = 0.00527989 4.52514e-09 Final line search alpha, max atom move = 0.5 2.26257e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2694 | 2.2694 | 2.2694 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.02 Other | | 0.05122 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969711 -2.9698732 -2.9698732 0.33991606 0.017254845 0.043165521 0.9593278 -2.9698732 0 969800 -2.9698736 -2.9698736 -0.0048191334 0.023703422 0.0022981708 -0.040458993 -2.9698736 0 969900 -2.9698736 -2.9698736 0.0051678244 0.0052955868 0.004105171 0.0061027153 -2.9698736 0 970000 -2.9698736 -2.9698736 -0.001941098 -0.0040730195 -0.0030230101 0.0012727354 -2.9698736 0 970082 -2.9698736 -2.9698736 -8.740639e-08 -4.9131272e-06 3.5955582e-06 1.0553498e-06 -2.9698736 0 Loop time of 2.51166 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96987322843 -2.96987360519 -2.96987360519 Force two-norm initial, final = 0.00136132 1.49303e-07 Force max component initial, final = 0.00132167 3.18315e-08 Final line search alpha, max atom move = 0.5 1.59157e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4378 | 2.4378 | 2.4378 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.74 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Other | | 0.0547 | | | 2.18 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: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970082 -2.9700107 -2.9700107 -0.62383436 0.068133457 -0.070146679 -1.8694899 -2.9700107 0 970100 -2.9700119 -2.9700119 -0.03722934 -0.50621648 0.030227918 0.36430054 -2.9700119 0 970200 -2.9700121 -2.9700121 -0.074995201 -0.13874592 -0.09420568 0.0079659969 -2.9700121 0 970300 -2.9700121 -2.9700121 -0.0088101913 -0.0094105934 -0.0075214477 -0.0094985329 -2.9700121 0 970400 -2.9700121 -2.9700121 -0.00048264429 -0.00013699311 -0.00015597836 -0.0011549614 -2.9700121 0 970437 -2.9700121 -2.9700121 -1.7818657e-08 6.3782331e-07 -4.8061253e-07 -2.1066675e-07 -2.9700121 0 Loop time of 2.28214 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97001074041 -2.97001214463 -2.97001214463 Force two-norm initial, final = 0.00264991 9.13695e-08 Force max component initial, final = 0.00257568 1.98832e-08 Final line search alpha, max atom move = 0.5 9.94162e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2149 | 2.2149 | 2.2149 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.02 Other | | 0.04935 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970437 -2.970351 -2.970351 -1.3338001 0.44623478 -0.045591744 -4.4020434 -2.970351 0 970500 -2.9703589 -2.9703589 0.18878914 0.23115033 0.3051303 0.030086789 -2.9703589 0 970600 -2.9703594 -2.9703594 -0.031292846 -0.10412778 -0.12958934 0.13983858 -2.9703594 0 970700 -2.9703595 -2.9703595 0.010950672 0.041862763 0.023621527 -0.032632273 -2.9703595 0 970800 -2.9703595 -2.9703595 0.0033897388 0.0043337791 0.0042509439 0.0015844935 -2.9703595 0 970900 -2.9703595 -2.9703595 0.0024879784 0.0026584568 0.0025938429 0.0022116355 -2.9703595 0 971000 -2.9703595 -2.9703595 7.5913301e-05 7.840555e-05 7.4347487e-05 7.4986866e-05 -2.9703595 0 971100 -2.9703595 -2.9703595 8.3717501e-06 7.9903146e-06 7.3588099e-06 9.7661257e-06 -2.9703595 0 971147 -2.9703595 -2.9703595 9.380613e-07 6.8614785e-07 8.7777679e-07 1.2502593e-06 -2.9703595 0 Loop time of 4.72625 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97035104228 -2.97035949348 -2.97035949348 Force two-norm initial, final = 0.00627788 3.1067e-09 Force max component initial, final = 0.00606458 1.72245e-09 Final line search alpha, max atom move = 0.5 8.61224e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5865 | 4.5865 | 4.5865 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035752 | 0.035752 | 0.035752 | 0.0 | 0.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.1031 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971147 -2.9708999 -2.9708999 -2.1442463 0.60254329 -0.040470053 -6.994812 -2.9708999 0 971200 -2.9709199 -2.9709199 0.19676345 0.69416468 0.4870619 -0.59093623 -2.9709199 0 971300 -2.9709213 -2.9709213 0.025506261 0.16184362 0.14730317 -0.23262801 -2.9709213 0 971400 -2.9709216 -2.9709216 0.0013693444 0.011977488 0.021434742 -0.029304197 -2.9709216 0 971500 -2.9709216 -2.9709216 -0.00024906824 0.0337175 0.00072397892 -0.035188684 -2.9709216 0 971600 -2.9709216 -2.9709216 0.0065654671 0.026590689 0.011761408 -0.018655696 -2.9709216 0 971700 -2.9709216 -2.9709216 0.0005916366 -0.003881289 0.004981413 0.00067478581 -2.9709216 0 971800 -2.9709216 -2.9709216 -0.00025662686 0.00077092423 -0.0011382825 -0.00040252227 -2.9709216 0 971856 -2.9709216 -2.9709216 -3.4555913e-05 -7.0836479e-05 -6.076815e-06 -2.6754444e-05 -2.9709216 0 Loop time of 4.84947 on 1 procs for 709 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97089986017 -2.97092158935 -2.97092158935 Force two-norm initial, final = 0.00996157 2.5704e-07 Force max component initial, final = 0.00963546 9.75589e-08 Final line search alpha, max atom move = 0.5 4.87795e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7051 | 4.7051 | 4.7051 | 0.0 | 97.02 Neigh | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.05 Comm | 0.036153 | 0.036153 | 0.036153 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.1048 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 971856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971856 -2.9716645 -2.9716645 -2.950355 0.78951164 -0.15129155 -9.4892852 -2.9716645 0 971900 -2.9717041 -2.9717041 0.21401353 0.77050087 -0.98946626 0.86100599 -2.9717041 0 972000 -2.9717056 -2.9717056 -0.0018985808 0.0069457743 -0.00084605971 -0.011795457 -2.9717056 0 972100 -2.9717056 -2.9717056 -0.0085170531 -0.031381892 0.0036879519 0.0021427811 -2.9717056 0 972200 -2.9717056 -2.9717056 -0.00041707537 -0.00010024446 -0.00075712741 -0.00039385425 -2.9717056 0 972300 -2.9717056 -2.9717056 0.00010216897 9.8046347e-05 0.00017391562 3.4544933e-05 -2.9717056 0 972400 -2.9717056 -2.9717056 -3.4776421e-05 -3.4320181e-05 -6.0929294e-05 -9.0797886e-06 -2.9717056 0 972500 -2.9717056 -2.9717056 6.4158277e-06 7.4532241e-06 9.9753556e-06 1.8189034e-06 -2.9717056 0 972560 -2.9717056 -2.9717056 -6.83584e-07 -9.644907e-06 1.1011988e-05 -3.4178326e-06 -2.9717056 0 Loop time of 4.73751 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97166449149 -2.97170563382 -2.97170563382 Force two-norm initial, final = 0.0135173 2.57936e-08 Force max component initial, final = 0.0130692 1.51629e-08 Final line search alpha, max atom move = 0.5 7.58144e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5961 | 4.5961 | 4.5961 | 0.0 | 97.02 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.04 Comm | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972560 -2.9726549 -2.9726549 -3.7922128 0.89699868 -0.20557654 -12.068061 -2.9726549 0 972600 -2.9727193 -2.9727193 0.14051443 0.15348534 -0.35112288 0.61918082 -2.9727193 0 972700 -2.972722 -2.972722 0.14785772 0.2094713 0.062471977 0.17162989 -2.972722 0 972800 -2.9727221 -2.9727221 -0.015291892 -0.020873211 -0.0063032924 -0.018699173 -2.9727221 0 972900 -2.9727221 -2.9727221 0.001523765 0.0012985748 -0.0021645744 0.0054372947 -2.9727221 0 973000 -2.9727221 -2.9727221 0.00014039725 0.00014307045 -0.00015448041 0.00043260173 -2.9727221 0 973100 -2.9727221 -2.9727221 1.0558633e-05 3.3318544e-05 -3.7758063e-05 3.6115417e-05 -2.9727221 0 973200 -2.9727221 -2.9727221 7.3831111e-07 4.6051371e-06 -4.8359911e-06 2.4457873e-06 -2.9727221 0 973264 -2.9727221 -2.9727221 -1.712442e-08 8.1550633e-08 -9.2800417e-08 -4.0123476e-08 -2.9727221 0 Loop time of 4.63726 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97265486263 -2.97272210844 -2.97272210844 Force two-norm initial, final = 0.0171739 6.18953e-10 Force max component initial, final = 0.0166166 1.38164e-10 Final line search alpha, max atom move = 0.5 6.90822e-11 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4968 | 4.4968 | 4.4968 | 0.0 | 96.97 Neigh | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.04 Comm | 0.035255 | 0.035255 | 0.035255 | 0.0 | 0.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.1025 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973264 -2.9738819 -2.9738819 -4.6321898 0.92085587 -0.28774106 -14.529684 -2.9738819 0 973300 -2.9739757 -2.9739757 -1.5623454 -1.8430149 -0.31808407 -2.525937 -2.9739757 0 973400 -2.9739813 -2.9739813 0.012993308 -0.11986722 -0.11444897 0.27329612 -2.9739813 0 973500 -2.9739814 -2.9739814 0.016319718 0.02507592 0.012839712 0.011043522 -2.9739814 0 973600 -2.9739814 -2.9739814 -0.0012847493 -0.0014234138 0.00042681042 -0.0028576446 -2.9739814 0 973700 -2.9739814 -2.9739814 -0.00065914077 -0.0010473723 -0.0010956649 0.00016561489 -2.9739814 0 973800 -2.9739814 -2.9739814 0.00092280307 0.00092053676 0.0011421892 0.00070568322 -2.9739814 0 973900 -2.9739814 -2.9739814 -0.00017547483 -0.0001607464 -0.00019435028 -0.00017132781 -2.9739814 0 973970 -2.9739814 -2.9739814 2.5240503e-08 -4.974333e-07 -5.8864982e-07 1.1618046e-06 -2.9739814 0 Loop time of 4.71448 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97388186875 -2.97398137414 -2.97398137414 Force two-norm initial, final = 0.0206649 7.87961e-09 Force max component initial, final = 0.0199995 1.59917e-09 Final line search alpha, max atom move = 0.5 7.99587e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5742 | 4.5742 | 4.5742 | 0.0 | 97.02 Neigh | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.05 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 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 : 973970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973970 -2.9753542 -2.9753542 -5.4052034 0.88669909 -0.26605389 -16.836255 -2.9753542 0 974000 -2.9754798 -2.9754798 -0.46381609 -0.20920224 -0.94275589 -0.23949013 -2.9754798 0 974100 -2.97549 -2.97549 -0.94475105 -1.2022532 -1.3016684 -0.33033158 -2.97549 0 974200 -2.9754911 -2.9754911 -0.013541794 0.043631064 -0.10112815 0.016871707 -2.9754911 0 974300 -2.9754911 -2.9754911 0.011217656 0.020567055 0.0048220605 0.0082638541 -2.9754911 0 974400 -2.9754911 -2.9754911 -0.0057969491 -0.007180057 -0.0068017998 -0.0034089905 -2.9754911 0 974457 -2.9754911 -2.9754911 0.00072066509 0.00076255498 0.00025936808 0.0011400722 -2.9754911 0 Loop time of 3.25877 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97535421566 -2.97549113925 -2.97549113925 Force two-norm initial, final = 0.0239364 1.92328e-06 Force max component initial, final = 0.0231652 1.56865e-06 Final line search alpha, max atom move = 1 1.56865e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1604 | 3.1604 | 3.1604 | 0.0 | 96.98 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.05 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.75 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Other | | 0.0714 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974457 -2.9770738 -2.9770738 -6.102888 0.80961356 -0.18228823 -18.935989 -2.9770738 0 974500 -2.9772454 -2.9772454 0.070870076 -0.30991133 0.13114299 0.39137857 -2.9772454 0 974600 -2.9772513 -2.9772513 0.094463795 0.17435739 0.0041031605 0.10493084 -2.9772513 0 974700 -2.9772514 -2.9772514 0.032289139 -0.00022674929 0.05660211 0.040492054 -2.9772514 0 974800 -2.9772514 -2.9772514 0.001227134 0.0021803884 0.00048277182 0.0010182417 -2.9772514 0 974900 -2.9772514 -2.9772514 -0.0002763208 0.00035688121 -0.0010777224 -0.00010812122 -2.9772514 0 975000 -2.9772514 -2.9772514 0.00067478965 0.0008220998 0.00068388708 0.00051838207 -2.9772514 0 975100 -2.9772514 -2.9772514 -0.00048022984 -0.0004160357 -0.00014336682 -0.000881287 -2.9772514 0 975163 -2.9772514 -2.9772514 -1.8508415e-08 2.1511276e-07 -5.9533845e-08 -2.1110416e-07 -2.9772514 0 Loop time of 4.57807 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97707382058 -2.97725141334 -2.97725141334 Force two-norm initial, final = 0.0269162 1.8888e-08 Force max component initial, final = 0.0260423 3.67297e-09 Final line search alpha, max atom move = 0.5 1.83648e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4395 | 4.4395 | 4.4395 | 0.0 | 96.97 Neigh | 0.0046659 | 0.0046659 | 0.0046659 | 0.0 | 0.10 Comm | 0.03441 | 0.03441 | 0.03441 | 0.0 | 0.75 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.09865 | | | 2.15 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: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975163 -2.9790288 -2.9790288 -6.8244771 0.40913686 -0.12842306 -20.754145 -2.9790288 0 975200 -2.979237 -2.979237 -0.77783078 -0.59265828 -0.83981865 -0.90101541 -2.979237 0 975300 -2.9792477 -2.9792477 0.037677617 0.044864925 0.0079813141 0.060186613 -2.9792477 0 975400 -2.9792478 -2.9792478 0.0065270425 0.011130233 0.010604832 -0.0021539374 -2.9792478 0 975500 -2.9792478 -2.9792478 -0.00062495355 0.00044021677 -9.2904782e-05 -0.0022221726 -2.9792478 0 975600 -2.9792478 -2.9792478 -2.5249777e-06 -0.00010466938 0.00017737207 -8.0277618e-05 -2.9792478 0 975700 -2.9792478 -2.9792478 4.4606936e-07 2.0422752e-06 -2.4317085e-06 1.7276414e-06 -2.9792478 0 975800 -2.9792478 -2.9792478 -6.2552779e-10 9.0851039e-10 1.5817921e-09 -4.3668858e-09 -2.9792478 0 975881 -2.9792478 -2.9792478 1.2298553e-10 3.7386357e-10 5.0377943e-10 -5.086864e-10 -2.9792478 0 Loop time of 4.66798 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97902884808 -2.97924776554 -2.97924776554 Force two-norm initial, final = 0.029486 1.12383e-12 Force max component initial, final = 0.0285282 6.99254e-13 Final line search alpha, max atom move = 1 6.99254e-13 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5253 | 4.5253 | 4.5253 | 0.0 | 96.94 Neigh | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 0.08 Comm | 0.036165 | 0.036165 | 0.036165 | 0.0 | 0.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975881 -2.9811798 -2.9811798 -7.3910619 -0.055541907 -0.11300507 -22.004639 -2.9811798 0 975900 -2.9813976 -2.9813976 -1.1567022 -2.5394199 -5.3077074 4.3770207 -2.9813976 0 976000 -2.9814247 -2.9814247 -0.63085044 -0.11968849 -0.94533548 -0.82752736 -2.9814247 0 976100 -2.9814274 -2.9814274 -0.150942 -0.19628114 -0.15031269 -0.10623217 -2.9814274 0 976200 -2.9814286 -2.9814286 -0.12302691 -0.13288908 0.01064838 -0.24684002 -2.9814286 0 976300 -2.9814291 -2.9814291 0.058835473 0.082492973 0.10003886 -0.0060254198 -2.9814291 0 976400 -2.9814292 -2.9814292 0.003886805 0.0024518425 0.0045438323 0.0046647402 -2.9814292 0 976500 -2.9814292 -2.9814292 0.00061818087 0.00033102252 -0.00087696638 0.0024004865 -2.9814292 0 976592 -2.9814292 -2.9814292 5.667194e-06 0.00013017649 -4.6905017e-05 -6.6269895e-05 -2.9814292 0 Loop time of 4.65865 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98117984739 -2.98142918351 -2.98142918351 Force two-norm initial, final = 0.0312625 3.21602e-07 Force max component initial, final = 0.0302301 1.78712e-07 Final line search alpha, max atom move = 0.5 8.93561e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5177 | 4.5177 | 4.5177 | 0.0 | 96.98 Neigh | 0.0043869 | 0.0043869 | 0.0043869 | 0.0 | 0.09 Comm | 0.035265 | 0.035265 | 0.035265 | 0.0 | 0.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1004 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976592 -2.9834323 -2.9834323 -7.5075715 -0.72456675 0.33176459 -22.129912 -2.9834323 0 976600 -2.9836182 -2.9836182 1.7899621 3.4119877 3.531734 -1.5738354 -2.9836182 0 976700 -2.983689 -2.983689 -0.10587314 -0.18491179 -0.45220533 0.31949771 -2.983689 0 976800 -2.9836892 -2.9836892 -0.0058698382 0.024011523 -0.014516042 -0.027104995 -2.9836892 0 976900 -2.9836892 -2.9836892 -8.9914746e-05 -0.00017837935 -1.6931971e-05 -7.4432919e-05 -2.9836892 0 976947 -2.9836892 -2.9836892 -6.053864e-07 -9.9350909e-07 2.2501858e-07 -1.0476687e-06 -2.9836892 0 Loop time of 2.32123 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9834322928 -2.9836891621 -2.9836891621 Force two-norm initial, final = 0.0314735 1.41687e-07 Force max component initial, final = 0.0303844 3.00531e-08 Final line search alpha, max atom move = 0.5 1.50265e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 96.84 Neigh | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 0.20 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.02 Other | | 0.05024 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976947 -2.9856161 -2.9856161 -7.1065264 -1.6049299 0.86318772 -20.577837 -2.9856161 0 977000 -2.9858294 -2.9858294 -0.41535813 -0.95219947 -0.74619284 0.45231793 -2.9858294 0 977100 -2.9858413 -2.9858413 -0.22953313 -0.41810141 -0.35890042 0.088402456 -2.9858413 0 977200 -2.9858421 -2.9858421 0.19837094 0.23897 0.27504721 0.081095628 -2.9858421 0 977300 -2.9858423 -2.9858423 0.013642634 0.073140158 -0.088825002 0.056612748 -2.9858423 0 977400 -2.9858423 -2.9858423 0.0072310106 0.0084176877 0.0021854713 0.011089873 -2.9858423 0 977500 -2.9858423 -2.9858423 3.2136726e-05 6.3959549e-05 4.2231254e-05 -9.7806251e-06 -2.9858423 0 977600 -2.9858423 -2.9858423 -6.3083192e-05 -6.5199664e-05 3.4590653e-06 -0.00012750898 -2.9858423 0 977653 -2.9858423 -2.9858423 -1.9064026e-09 1.5267226e-08 -2.8178575e-08 7.1921404e-09 -2.9858423 0 Loop time of 4.74437 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98561609163 -2.98584231958 -2.98584231958 Force two-norm initial, final = 0.0293798 3.52185e-09 Force max component initial, final = 0.0282373 9.14245e-10 Final line search alpha, max atom move = 0.5 4.57123e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5978 | 4.5978 | 4.5978 | 0.0 | 96.91 Neigh | 0.0069437 | 0.0069437 | 0.0069437 | 0.0 | 0.15 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977653 -2.9874785 -2.9874785 -6.0175234 -2.6524158 1.5887736 -16.988928 -2.9874785 0 977700 -2.9876255 -2.9876255 0.28374053 0.37418187 0.42351964 0.053520079 -2.9876255 0 977800 -2.9876301 -2.9876301 -0.35843347 -0.29451235 -0.28753395 -0.49325412 -2.9876301 0 977900 -2.9876315 -2.9876315 -0.23038008 -0.42514678 -0.13032002 -0.13567344 -2.9876315 0 978000 -2.9876324 -2.9876324 -0.14719222 -0.18281749 -0.10326597 -0.1554932 -2.9876324 0 978100 -2.9876329 -2.9876329 0.005701097 -0.01218585 0.00098170211 0.028307439 -2.9876329 0 978200 -2.9876329 -2.9876329 0.01218117 0.02481936 0.042143672 -0.030419522 -2.9876329 0 978300 -2.9876329 -2.9876329 -0.038468745 -0.046198565 -0.042644896 -0.026562773 -2.9876329 0 978400 -2.987633 -2.987633 -0.0091081504 -0.0080805727 -0.0088875302 -0.010356348 -2.987633 0 978500 -2.987633 -2.987633 -0.0035665965 -0.0027052634 -0.0040266085 -0.0039679175 -2.987633 0 978600 -2.987633 -2.987633 -0.00069216646 -0.00069667426 -0.00066872576 -0.00071109936 -2.987633 0 978700 -2.987633 -2.987633 -6.3342875e-06 -4.5330919e-06 -3.3241593e-06 -1.1145611e-05 -2.987633 0 978710 -2.987633 -2.987633 1.541187e-09 -2.6103158e-08 3.2224052e-08 -1.4973331e-09 -2.987633 0 Loop time of 6.98932 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98747850758 -2.98763295377 -2.98763295377 Force two-norm initial, final = 0.0245494 4.64436e-09 Force max component initial, final = 0.0233005 8.91007e-10 Final line search alpha, max atom move = 0.5 4.45503e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7814 | 6.7814 | 6.7814 | 0.0 | 97.03 Neigh | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.04 Comm | 0.052816 | 0.052816 | 0.052816 | 0.0 | 0.76 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.02 Other | | 0.1513 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978710 -2.9887246 -2.9887246 -3.8893494 -3.4773216 2.7213818 -10.912109 -2.9887246 0 978800 -2.9887859 -2.9887859 0.15377687 0.14870552 0.81793194 -0.50530684 -2.9887859 0 978900 -2.9887878 -2.9887878 0.033447034 -0.0057007508 0.092464646 0.013577207 -2.9887878 0 979000 -2.9887878 -2.9887878 0.038575385 0.011171533 0.044125683 0.060428939 -2.9887878 0 979100 -2.9887879 -2.9887879 -0.00028222396 -0.0027339174 -0.0015275678 0.0034148133 -2.9887879 0 979200 -2.9887879 -2.9887879 0.001128028 0.00062437974 -0.00064420146 0.0034039057 -2.9887879 0 979300 -2.9887879 -2.9887879 0.00016806885 0.00013720449 0.00018464574 0.00018235632 -2.9887879 0 979400 -2.9887879 -2.9887879 9.077528e-07 1.8725331e-06 1.3176118e-06 -4.6688649e-07 -2.9887879 0 979416 -2.9887879 -2.9887879 -3.5188229e-11 1.2428577e-09 -1.9966428e-09 6.4822039e-10 -2.9887879 0 Loop time of 4.67304 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98872455023 -2.98878786003 -2.98878786003 Force two-norm initial, final = 0.0166863 2.01559e-10 Force max component initial, final = 0.0149599 4.73094e-11 Final line search alpha, max atom move = 0.5 2.36547e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5334 | 4.5334 | 4.5334 | 0.0 | 97.01 Neigh | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 0.05 Comm | 0.035418 | 0.035418 | 0.035418 | 0.0 | 0.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.02 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979416 -2.9891426 -2.9891426 -1.4222424 -4.3678125 3.6330774 -3.5319921 -2.9891426 0 979500 -2.9891495 -2.9891495 -0.06379023 -0.18120715 -0.082874684 0.072711149 -2.9891495 0 979600 -2.9891496 -2.9891496 -0.0053553339 -0.023497807 0.03145401 -0.024022205 -2.9891496 0 979700 -2.9891496 -2.9891496 0.012412063 0.016638617 0.010586885 0.010010687 -2.9891496 0 979800 -2.9891496 -2.9891496 -0.0029909398 -0.0032581245 -0.0032845753 -0.0024301197 -2.9891496 0 979900 -2.9891496 -2.9891496 4.2628817e-06 0.00010329842 -3.9126484e-05 -5.1383288e-05 -2.9891496 0 980000 -2.9891496 -2.9891496 6.3212369e-06 1.2273395e-05 -7.0563508e-06 1.3746666e-05 -2.9891496 0 980100 -2.9891496 -2.9891496 -2.2777707e-06 -2.2349872e-06 -2.3680786e-06 -2.2302463e-06 -2.9891496 0 980200 -2.9891496 -2.9891496 2.0410039e-08 6.1995013e-08 5.2200542e-08 -5.2965439e-08 -2.9891496 0 980300 -2.9891496 -2.9891496 -1.68694e-08 -4.9347545e-08 -3.713921e-08 3.5878556e-08 -2.9891496 0 980303 -2.9891496 -2.9891496 -3.990226e-08 -3.047673e-08 -3.382995e-08 -5.5400101e-08 -2.9891496 0 Loop time of 5.84906 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9891426264 -2.98914960678 -2.98914960678 Force two-norm initial, final = 0.00926682 1.02307e-10 Force max component initial, final = 0.00598652 7.59322e-11 Final line search alpha, max atom move = 1 7.59322e-11 Iterations, force evaluations = 887 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6772 | 5.6772 | 5.6772 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 0.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.1267 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980303 -2.9887605 -2.9887605 1.2618045 -4.5624279 4.423483 3.9243586 -2.9887605 0 980400 -2.9887693 -2.9887693 0.014553452 0.012081584 -0.028453641 0.060032414 -2.9887693 0 980500 -2.9887694 -2.9887694 0.0019168099 0.00085280624 0.0051900543 -0.00029243085 -2.9887694 0 980600 -2.9887694 -2.9887694 -0.001787128 0.00039198379 -0.0022320346 -0.0035213331 -2.9887694 0 980668 -2.9887694 -2.9887694 4.4859604e-06 7.7739635e-06 2.753804e-06 2.9301138e-06 -2.9887694 0 Loop time of 2.43032 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98876049558 -2.98876938563 -2.98876938563 Force two-norm initial, final = 0.0103537 1.6483e-07 Force max component initial, final = 0.00625272 3.80139e-08 Final line search alpha, max atom move = 0.5 1.90069e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3604 | 2.3604 | 2.3604 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.73 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Other | | 0.05189 | | | 2.14 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980668 -2.9878229 -2.9878229 3.4831148 -4.164133 4.7529382 9.8605391 -2.9878229 0 980700 -2.9878645 -2.9878645 0.19567587 0.033618856 -0.10036302 0.65377178 -2.9878645 0 980800 -2.9878673 -2.9878673 -0.0043780148 -0.048907046 0.025466697 0.010306304 -2.9878673 0 980900 -2.9878673 -2.9878673 -0.0008201221 0.00038327611 -0.0014143024 -0.00142934 -2.9878673 0 981000 -2.9878673 -2.9878673 4.5540533e-05 4.756525e-05 2.0019942e-05 6.9036408e-05 -2.9878673 0 981023 -2.9878673 -2.9878673 -1.6693447e-08 -4.0779397e-08 3.2158097e-07 -3.3088191e-07 -2.9878673 0 Loop time of 2.41153 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98782287261 -2.98786727048 -2.98786727048 Force two-norm initial, final = 0.0164811 3.20553e-08 Force max component initial, final = 0.0135147 6.16905e-09 Final line search alpha, max atom move = 0.5 3.08453e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3373 | 2.3373 | 2.3373 | 0.0 | 96.92 Neigh | 0.003788 | 0.003788 | 0.003788 | 0.0 | 0.16 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.75 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.00 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Other | | 0.05188 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981023 -2.9866318 -2.9866318 4.4016308 -3.831472 4.5513247 12.48504 -2.9866318 0 981100 -2.9867017 -2.9867017 0.4559589 0.93359315 0.53272557 -0.098442019 -2.9867017 0 981200 -2.9867037 -2.9867037 0.069747037 0.11369911 -0.19141173 0.28695373 -2.9867037 0 981300 -2.9867038 -2.9867038 -0.065155883 -0.044944951 -0.091677426 -0.058845273 -2.9867038 0 981400 -2.9867038 -2.9867038 0.0020453479 0.0062400029 -0.0031956412 0.0030916819 -2.9867038 0 981500 -2.9867038 -2.9867038 0.00074224765 0.0026183807 -0.0041942232 0.0038025854 -2.9867038 0 981600 -2.9867038 -2.9867038 0.00018725091 0.0002564203 -0.00015449791 0.00045983034 -2.9867038 0 981700 -2.9867038 -2.9867038 -7.5099953e-06 -1.3423492e-05 -1.5462125e-06 -7.5602811e-06 -2.9867038 0 981729 -2.9867038 -2.9867038 3.0575693e-09 4.8325626e-08 -9.5947225e-08 5.6794308e-08 -2.9867038 0 Loop time of 4.73237 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98663178256 -2.98670380538 -2.98670380538 Force two-norm initial, final = 0.0195715 3.60382e-09 Force max component initial, final = 0.0171153 6.74445e-10 Final line search alpha, max atom move = 0.5 3.37222e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.587 | 4.587 | 4.587 | 0.0 | 96.93 Neigh | 0.0057409 | 0.0057409 | 0.0057409 | 0.0 | 0.12 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981729 -2.9854161 -2.9854161 4.5900266 -3.314223 4.0529611 13.031342 -2.9854161 0 981800 -2.9854932 -2.9854932 -0.0040022596 0.029619565 0.093310492 -0.13493684 -2.9854932 0 981900 -2.9854935 -2.9854935 -0.075744506 -0.087296873 -0.046166357 -0.093770288 -2.9854935 0 982000 -2.9854935 -2.9854935 -0.00012136181 0.00035690306 0.00017117907 -0.00089216755 -2.9854935 0 982083 -2.9854935 -2.9854935 -5.3806951e-06 -2.7436213e-05 9.096525e-05 -7.9671122e-05 -2.9854935 0 Loop time of 2.37376 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98541611848 -2.9854935238 -2.9854935238 Force two-norm initial, final = 0.019914 1.85168e-07 Force max component initial, final = 0.0178689 1.24758e-07 Final line search alpha, max atom move = 0.5 6.23791e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3002 | 2.3002 | 2.3002 | 0.0 | 96.90 Neigh | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.15 Comm | 0.017998 | 0.017998 | 0.017998 | 0.0 | 0.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.05157 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982083 -2.9843112 -2.9843112 4.2900918 -2.7575485 3.3867379 12.241086 -2.9843112 0 982100 -2.9843701 -2.9843701 -0.089058152 0.01397165 -0.008070706 -0.2730754 -2.9843701 0 982200 -2.9843775 -2.9843775 0.00096600578 0.013098616 0.0026592584 -0.012859857 -2.9843775 0 982300 -2.9843775 -2.9843775 0.0075022775 0.01562121 0.010894309 -0.0040086865 -2.9843775 0 982400 -2.9843775 -2.9843775 0.00026751509 0.00040701961 0.00039770619 -2.1805249e-06 -2.9843775 0 982500 -2.9843775 -2.9843775 -0.00054429803 -0.00067312824 -0.00013168159 -0.00082808426 -2.9843775 0 982600 -2.9843775 -2.9843775 -3.2129521e-07 1.9528373e-07 -1.1694428e-07 -1.0422251e-06 -2.9843775 0 982626 -2.9843775 -2.9843775 5.5095854e-08 1.226328e-07 -9.427423e-08 1.36929e-07 -2.9843775 0 Loop time of 3.5559 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9843111946 -2.98437747721 -2.98437747721 Force two-norm initial, final = 0.0184299 3.35457e-10 Force max component initial, final = 0.01679 1.87805e-10 Final line search alpha, max atom move = 0.5 9.39025e-11 Iterations, force evaluations = 543 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4455 | 3.4455 | 3.4455 | 0.0 | 96.90 Neigh | 0.0049379 | 0.0049379 | 0.0049379 | 0.0 | 0.14 Comm | 0.027244 | 0.027244 | 0.027244 | 0.0 | 0.77 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.02 Other | | 0.07751 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982626 -2.9833936 -2.9833936 3.7818597 -1.9694339 2.8114956 10.503517 -2.9833936 0 982700 -2.9834402 -2.9834402 -0.42247194 -0.366897 -0.46654401 -0.43397482 -2.9834402 0 982800 -2.9834412 -2.9834412 -0.053322767 0.0078071169 -0.075527513 -0.092247906 -2.9834412 0 982900 -2.9834413 -2.9834413 -0.0039520596 -0.030531066 0.094190355 -0.075515467 -2.9834413 0 983000 -2.9834413 -2.9834413 -7.9351227e-05 0.00030271816 -0.00053887818 -1.8936531e-06 -2.9834413 0 983041 -2.9834413 -2.9834413 -0.00031192552 1.88833e-05 0.0001931692 -0.001147829 -2.9834413 0 Loop time of 2.8222 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98339355203 -2.98344126128 -2.98344126128 Force two-norm initial, final = 0.01566 1.65487e-06 Force max component initial, final = 0.0144105 1.57475e-06 Final line search alpha, max atom move = 1 1.57475e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.736 | 2.736 | 2.736 | 0.0 | 96.95 Neigh | 0.0035658 | 0.0035658 | 0.0035658 | 0.0 | 0.13 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 0.75 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.02 Other | | 0.06094 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983041 -2.9827007 -2.9827007 2.7752844 -1.5419267 1.9702385 7.8975414 -2.9827007 0 983100 -2.9827266 -2.9827266 -0.2377318 0.18432432 -0.26960512 -0.62791461 -2.9827266 0 983200 -2.9827279 -2.9827279 0.17055692 -0.038677606 0.30314069 0.24720766 -2.9827279 0 983300 -2.9827282 -2.9827282 -0.024954814 -0.042673367 0.020854646 -0.05304572 -2.9827282 0 983400 -2.9827282 -2.9827282 0.016210145 0.014181082 0.019758446 0.014690906 -2.9827282 0 983500 -2.9827282 -2.9827282 0.00015566904 0.019360541 0.0045932331 -0.023486767 -2.9827282 0 983600 -2.9827282 -2.9827282 -0.0016662384 -0.0028431749 -0.00028923814 -0.0018663022 -2.9827282 0 983700 -2.9827282 -2.9827282 0.0012346566 0.00072707833 0.0019687701 0.0010081215 -2.9827282 0 983800 -2.9827282 -2.9827282 2.0149692e-05 -2.711193e-05 -4.3022075e-05 0.00013058308 -2.9827282 0 983900 -2.9827282 -2.9827282 9.0688148e-06 -6.2849136e-06 3.6188583e-07 3.3129472e-05 -2.9827282 0 984000 -2.9827282 -2.9827282 1.5051167e-06 -7.233502e-07 9.0058332e-07 4.3381171e-06 -2.9827282 0 984098 -2.9827282 -2.9827282 -3.62995e-10 3.851044e-09 -2.3542415e-09 -2.5857876e-09 -2.9827282 0 Loop time of 6.88242 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98270065977 -2.98272818541 -2.98272818541 Force two-norm initial, final = 0.011748 1.12134e-10 Force max component initial, final = 0.0108378 2.13686e-11 Final line search alpha, max atom move = 0.5 1.06843e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6752 | 6.6752 | 6.6752 | 0.0 | 96.99 Neigh | 0.003906 | 0.003906 | 0.003906 | 0.0 | 0.06 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 0.76 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.1497 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984098 -2.982248 -2.982248 1.8313275 -0.9493032 1.2578142 5.1854715 -2.982248 0 984100 -2.9822488 -2.9822488 0.20145045 0.82527748 0.47115296 -0.69207911 -2.9822488 0 984200 -2.9822599 -2.9822599 0.038938332 0.11638206 -0.11728885 0.11772179 -2.9822599 0 984300 -2.98226 -2.98226 -0.0041110227 -0.0010381381 -0.0083313567 -0.0029635733 -2.98226 0 984400 -2.98226 -2.98226 0.00074207698 0.0064220446 -0.0049801689 0.00078435517 -2.98226 0 984500 -2.98226 -2.98226 5.3140082e-05 7.2085636e-05 -0.0003752724 0.00046260701 -2.98226 0 984600 -2.98226 -2.98226 0.00022498714 0.00019864797 0.00019674692 0.00027956653 -2.98226 0 984698 -2.98226 -2.98226 -2.7262832e-06 -3.1779847e-06 -1.2559805e-05 7.5589395e-06 -2.98226 0 Loop time of 4.02101 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98224802843 -2.98225996628 -2.98225996628 Force two-norm initial, final = 0.00768488 2.09892e-08 Force max component initial, final = 0.0071173 1.72408e-08 Final line search alpha, max atom move = 1 1.72408e-08 Iterations, force evaluations = 600 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9004 | 3.9004 | 3.9004 | 0.0 | 97.00 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.05 Comm | 0.030621 | 0.030621 | 0.030621 | 0.0 | 0.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.02 Other | | 0.08716 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984698 -2.982045 -2.982045 0.82075503 -0.54086563 0.61215678 2.3909739 -2.982045 0 984700 -2.9820452 -2.9820452 0.14307349 0.39335875 0.24872635 -0.21286465 -2.9820452 0 984800 -2.9820475 -2.9820475 0.0011746526 0.011443478 -0.011042139 0.0031226183 -2.9820475 0 984900 -2.9820475 -2.9820475 0.0011518506 0.0042080221 -0.0021313721 0.0013789018 -2.9820475 0 985000 -2.9820475 -2.9820475 1.291448e-05 1.5289628e-05 8.3274027e-05 -5.9820216e-05 -2.9820475 0 985053 -2.9820475 -2.9820475 -2.9809273e-08 -8.5874139e-08 -8.0128714e-08 7.6575036e-08 -2.9820475 0 Loop time of 2.25734 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98204501234 -2.98204752401 -2.98204752401 Force two-norm initial, final = 0.00357664 1.52385e-08 Force max component initial, final = 0.00328212 3.23048e-09 Final line search alpha, max atom move = 0.5 1.61524e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1914 | 2.1914 | 2.1914 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 0.74 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.0487 | | | 2.16 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: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985053 -2.9820941 -2.9820941 -0.11151508 0.15532594 -0.041369815 -0.44850137 -2.9820941 0 985100 -2.9820942 -2.9820942 -0.009998867 0.015652199 -0.049863496 0.0042146962 -2.9820942 0 985200 -2.9820942 -2.9820942 0.012735806 0.019181926 0.023378283 -0.0043527901 -2.9820942 0 985300 -2.9820942 -2.9820942 -0.003347162 -0.0049398881 -0.0028394527 -0.0022621452 -2.9820942 0 985400 -2.9820942 -2.9820942 0.0010649568 0.0018211561 0.00070605667 0.00066765772 -2.9820942 0 985500 -2.9820942 -2.9820942 0.00068279482 0.00016345898 0.00034441243 0.001540513 -2.9820942 0 985600 -2.9820942 -2.9820942 -4.3653036e-05 -6.3274179e-05 -9.5195979e-05 2.751105e-05 -2.9820942 0 985700 -2.9820942 -2.9820942 -6.4023096e-06 2.2737566e-05 6.1053092e-06 -4.8049804e-05 -2.9820942 0 985759 -2.9820942 -2.9820942 -6.2343289e-09 -2.0612042e-08 7.2310927e-08 -7.0401872e-08 -2.9820942 0 Loop time of 4.76673 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98209414361 -2.98209423696 -2.98209423696 Force two-norm initial, final = 0.000675253 8.56232e-09 Force max component initial, final = 0.000615698 1.84359e-09 Final line search alpha, max atom move = 0.5 9.21796e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6264 | 4.6264 | 4.6264 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035898 | 0.035898 | 0.035898 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.1035 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985759 -2.9823938 -2.9823938 -1.0693499 0.73385028 -0.76068009 -3.1812199 -2.9823938 0 985800 -2.9823985 -2.9823985 0.13198562 0.47540704 -0.055226153 -0.02422402 -2.9823985 0 985900 -2.9823986 -2.9823986 -0.015631689 -0.024856358 -0.0057327504 -0.016305959 -2.9823986 0 986000 -2.9823986 -2.9823986 0.0079323633 0.012412946 0.00045431618 0.010929828 -2.9823986 0 986100 -2.9823986 -2.9823986 -0.0049716346 -0.009362542 0.0027193051 -0.0082716668 -2.9823986 0 986200 -2.9823986 -2.9823986 -0.00065672008 7.9065578e-05 -0.00088795895 -0.0011612669 -2.9823986 0 986300 -2.9823986 -2.9823986 0.00034384121 0.00064235963 -0.00010078558 0.00048994959 -2.9823986 0 986400 -2.9823986 -2.9823986 -3.223446e-05 -3.5162522e-05 -9.2584928e-05 3.1044072e-05 -2.9823986 0 986465 -2.9823986 -2.9823986 1.7443008e-08 -2.7150672e-07 1.4461428e-07 1.7922147e-07 -2.9823986 0 Loop time of 4.67925 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98239384823 -2.98239861493 -2.98239861493 Force two-norm initial, final = 0.00475118 3.25762e-08 Force max component initial, final = 0.00436711 6.24051e-09 Final line search alpha, max atom move = 0.5 3.12025e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5422 | 4.5422 | 4.5422 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 0.76 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986465 -2.9829418 -2.9829418 -2.0722654 1.0285931 -1.4220938 -5.8232954 -2.9829418 0 986500 -2.9829569 -2.9829569 0.08270857 0.43799138 0.21307079 -0.40293646 -2.9829569 0 986600 -2.9829577 -2.9829577 0.0002377174 0.00027104971 -0.0025059328 0.0029480353 -2.9829577 0 986700 -2.9829577 -2.9829577 -0.00047068373 -0.0010123808 -0.00096480949 0.00056513913 -2.9829577 0 986800 -2.9829577 -2.9829577 -0.00014894469 0.00014668227 0.0002964186 -0.00088993494 -2.9829577 0 986818 -2.9829577 -2.9829577 -1.5722247e-05 -3.2294708e-05 -3.6429433e-05 2.1557399e-05 -2.9829577 0 Loop time of 2.35322 on 1 procs for 353 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98294176017 -2.98295773682 -2.98295773682 Force two-norm initial, final = 0.00862159 2.08259e-07 Force max component initial, final = 0.00799347 4.99993e-08 Final line search alpha, max atom move = 0.5 2.49996e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2814 | 2.2814 | 2.2814 | 0.0 | 96.95 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.07 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.05 Other | | 0.05106 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 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 : 986818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986818 -2.9837242 -2.9837242 -2.864853 1.5892232 -2.0320693 -8.1517129 -2.9837242 0 986900 -2.9837553 -2.9837553 -0.41452575 -0.49547948 -0.70755473 -0.040543036 -2.9837553 0 987000 -2.9837563 -2.9837563 0.013537775 0.00056577554 0.074770356 -0.034722807 -2.9837563 0 987100 -2.9837563 -2.9837563 0.007163492 0.053010689 0.022420477 -0.05394069 -2.9837563 0 987200 -2.9837563 -2.9837563 -0.0046911646 0.0035715426 -0.008611326 -0.0090337103 -2.9837563 0 987300 -2.9837563 -2.9837563 0.0060423478 0.0051599535 0.0074299181 0.0055371718 -2.9837563 0 987400 -2.9837563 -2.9837563 -0.00057783334 -0.001074956 -0.00011364873 -0.00054489526 -2.9837563 0 987500 -2.9837563 -2.9837563 6.0854009e-05 0.00046476109 -0.00038161154 9.9412479e-05 -2.9837563 0 987524 -2.9837563 -2.9837563 3.7494552e-06 -1.8467309e-05 -1.2838613e-05 4.2554287e-05 -2.9837563 0 Loop time of 4.80275 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98372416512 -2.9837563032 -2.9837563032 Force two-norm initial, final = 0.0121213 1.1893e-07 Force max component initial, final = 0.011188 5.8406e-08 Final line search alpha, max atom move = 0.5 2.9203e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6579 | 4.6579 | 4.6579 | 0.0 | 96.98 Neigh | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.05 Comm | 0.036294 | 0.036294 | 0.036294 | 0.0 | 0.76 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1052 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 987524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987524 -2.9847152 -2.9847152 -3.5088769 2.1052277 -2.6606029 -9.9712556 -2.9847152 0 987600 -2.9847631 -2.9847631 -0.54252407 -0.57951572 -1.1846535 0.13659705 -2.9847631 0 987700 -2.9847655 -2.9847655 -0.036445394 0.12774283 0.16440952 -0.40148853 -2.9847655 0 987800 -2.9847657 -2.9847657 0.069911163 0.035620915 0.087632334 0.086480239 -2.9847657 0 987900 -2.9847657 -2.9847657 0.0023433848 0.0054946533 -0.0011140659 0.002649567 -2.9847657 0 988000 -2.9847658 -2.9847658 0.0014769564 0.0047587255 -0.00088441638 0.00055656007 -2.9847658 0 988100 -2.9847658 -2.9847658 -3.5528356e-05 -9.0265458e-05 1.9492896e-05 -3.5812507e-05 -2.9847658 0 988200 -2.9847658 -2.9847658 -3.4945205e-05 -8.967519e-05 7.2571072e-05 -8.7731497e-05 -2.9847658 0 988228 -2.9847658 -2.9847658 6.6700347e-06 3.2827191e-05 -1.5417409e-05 2.600322e-06 -2.9847658 0 Loop time of 4.62686 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98471524837 -2.98476575196 -2.98476575196 Force two-norm initial, final = 0.0149415 6.13051e-08 Force max component initial, final = 0.0136826 4.50309e-08 Final line search alpha, max atom move = 0.5 2.25154e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4878 | 4.4878 | 4.4878 | 0.0 | 97.00 Neigh | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.04 Comm | 0.035267 | 0.035267 | 0.035267 | 0.0 | 0.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 988228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988228 -2.9858641 -2.9858641 -4.0293639 2.5563799 -3.2587631 -11.385708 -2.9858641 0 988300 -2.9859267 -2.9859267 0.82092193 1.1733589 0.52840512 0.76100179 -2.9859267 0 988400 -2.9859299 -2.9859299 -0.24413798 -0.11185342 -0.42378695 -0.19677357 -2.9859299 0 988500 -2.9859304 -2.9859304 -0.077267975 -0.11411074 -0.098783452 -0.018909737 -2.9859304 0 988600 -2.9859304 -2.9859304 0.002123738 -0.006791058 0.0063906974 0.0067715745 -2.9859304 0 988700 -2.9859304 -2.9859304 0.00033463363 0.0007792183 0.0018340015 -0.0016093189 -2.9859304 0 988800 -2.9859304 -2.9859304 0.00010271353 0.00052709614 -0.00099573025 0.00077677471 -2.9859304 0 988900 -2.9859304 -2.9859304 -0.00048282625 -0.00035858184 -0.00068488028 -0.00040501664 -2.9859304 0 988939 -2.9859304 -2.9859304 5.7758353e-07 -6.8762845e-05 0.00010432471 -3.3829112e-05 -2.9859304 0 Loop time of 4.792 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98586411137 -2.98593044097 -2.98593044097 Force two-norm initial, final = 0.0171769 2.27235e-07 Force max component initial, final = 0.0156196 1.43089e-07 Final line search alpha, max atom move = 0.5 7.15445e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6469 | 4.6469 | 4.6469 | 0.0 | 96.97 Neigh | 0.0040381 | 0.0040381 | 0.0040381 | 0.0 | 0.08 Comm | 0.03627 | 0.03627 | 0.03627 | 0.0 | 0.76 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.1039 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988939 -2.9870782 -2.9870782 -4.2010904 3.0567042 -3.7866104 -11.873365 -2.9870782 0 989000 -2.9871458 -2.9871458 -0.42077534 -1.258904 0.42031084 -0.42373285 -2.9871458 0 989100 -2.9871503 -2.9871503 0.23019528 -0.051816911 0.4200229 0.32237984 -2.9871503 0 989200 -2.987151 -2.987151 -0.018794391 -0.10677769 0.052109037 -0.0017145225 -2.987151 0 989300 -2.987151 -2.987151 -0.0030700738 0.0026741017 -0.028603205 0.016718882 -2.987151 0 989400 -2.987151 -2.987151 -0.0047867297 0.00276549 -0.015969684 -0.001155995 -2.987151 0 989500 -2.987151 -2.987151 -0.00011708403 -4.5498995e-05 -0.00022700982 -7.8743265e-05 -2.987151 0 989600 -2.987151 -2.987151 -1.1100892e-05 -3.1754767e-06 7.35971e-06 -3.7486909e-05 -2.987151 0 989645 -2.987151 -2.987151 -3.3971571e-10 4.0994598e-09 -4.4439218e-08 3.9320611e-08 -2.987151 0 Loop time of 4.68018 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9870781763 -2.98715104743 -2.98715104743 Force two-norm initial, final = 0.0181692 1.10977e-09 Force max component initial, final = 0.0162841 3.3023e-10 Final line search alpha, max atom move = 0.5 1.65115e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5376 | 4.5376 | 4.5376 | 0.0 | 96.95 Neigh | 0.0040989 | 0.0040989 | 0.0040989 | 0.0 | 0.09 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 0.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989645 -2.9882001 -2.9882001 -3.7562281 3.6374503 -4.1615084 -10.744626 -2.9882001 0 989700 -2.9882583 -2.9882583 0.60385197 1.4223611 -0.25927729 0.64847211 -2.9882583 0 989800 -2.9882603 -2.9882603 -0.040098667 -0.092572522 -0.0066428617 -0.021080616 -2.9882603 0 989900 -2.9882604 -2.9882604 0.045287883 0.043383743 0.074109598 0.018370307 -2.9882604 0 990000 -2.9882604 -2.9882604 -0.0011823272 -0.0015794938 -0.00066022728 -0.0013072605 -2.9882604 0 990100 -2.9882604 -2.9882604 -0.0020274135 -0.0047236826 -0.0020836419 0.00072508404 -2.9882604 0 990200 -2.9882604 -2.9882604 -2.9901183e-05 -3.3598937e-06 -9.9909225e-06 -7.6352733e-05 -2.9882604 0 990300 -2.9882604 -2.9882604 3.4374643e-06 1.3147857e-05 1.9153768e-06 -4.7508407e-06 -2.9882604 0 990355 -2.9882604 -2.9882604 1.080602e-08 -1.9233255e-07 -2.8584443e-07 5.1059503e-07 -2.9882604 0 Loop time of 4.77814 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98820009963 -2.98826039487 -2.98826039487 Force two-norm initial, final = 0.0170718 1.59707e-09 Force max component initial, final = 0.0147319 7.0012e-10 Final line search alpha, max atom move = 0.5 3.5006e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6341 | 4.6341 | 4.6341 | 0.0 | 96.99 Neigh | 0.0039427 | 0.0039427 | 0.0039427 | 0.0 | 0.08 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 0.74 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1039 | | | 2.18 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: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990355 -2.9889917 -2.9889917 -2.6788754 3.975738 -4.3558705 -7.6564938 -2.9889917 0 990400 -2.9890207 -2.9890207 0.1998292 0.18870928 0.23147761 0.17930073 -2.9890207 0 990500 -2.9890219 -2.9890219 -0.064197272 -0.019528825 -0.045222915 -0.12784008 -2.9890219 0 990600 -2.9890219 -2.9890219 0.0054011997 0.0071806263 -0.0062735883 0.015296561 -2.9890219 0 990700 -2.9890219 -2.9890219 -0.0020581545 -0.00032239031 0.0037475105 -0.0095995838 -2.9890219 0 990757 -2.9890219 -2.9890219 -0.0001606967 -5.9974552e-05 -0.00032364644 -9.8469106e-05 -2.9890219 0 Loop time of 2.74323 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98899171035 -2.98902188618 -2.98902188618 Force two-norm initial, final = 0.0135604 9.10409e-07 Force max component initial, final = 0.0104952 4.4364e-07 Final line search alpha, max atom move = 1 4.4364e-07 Iterations, force evaluations = 402 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6582 | 2.6582 | 2.6582 | 0.0 | 96.90 Neigh | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 0.14 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Other | | 0.05974 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990757 -2.9891711 -2.9891711 -0.48037339 4.3382046 -4.1408442 -1.6384805 -2.9891711 0 990800 -2.9891735 -2.9891735 -0.04373641 -0.11279684 0.0011093012 -0.019521691 -2.9891735 0 990900 -2.9891736 -2.9891736 -4.5411649e-05 0.045828105 -0.016550663 -0.029413677 -2.9891736 0 991000 -2.9891736 -2.9891736 0.0049047152 0.0013450523 0.0045245665 0.0088445268 -2.9891736 0 991100 -2.9891736 -2.9891736 -0.0027773332 -0.00040141509 -0.0055745408 -0.0023560438 -2.9891736 0 991200 -2.9891736 -2.9891736 0.0014503899 0.001207 0.0013996199 0.0017445499 -2.9891736 0 991300 -2.9891736 -2.9891736 -1.6174405e-05 -3.3458411e-05 2.1103628e-05 -3.6168432e-05 -2.9891736 0 991400 -2.9891736 -2.9891736 -1.204337e-06 -1.0419617e-05 1.3875213e-06 5.419085e-06 -2.9891736 0 991463 -2.9891736 -2.9891736 2.5357005e-09 1.4621282e-08 -8.1955772e-08 7.4941592e-08 -2.9891736 0 Loop time of 4.64966 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98917108273 -2.98917357739 -2.98917357739 Force two-norm initial, final = 0.00854439 3.89462e-09 Force max component initial, final = 0.00594563 8.60532e-10 Final line search alpha, max atom move = 0.5 4.30266e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5128 | 4.5128 | 4.5128 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 0.76 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.1006 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991463 -2.9885188 -2.9885188 2.3863165 4.2936954 -3.5267709 6.3920249 -2.9885188 0 991500 -2.988538 -2.988538 -0.084038309 0.019830865 -0.25738319 -0.014562598 -2.988538 0 991600 -2.9885389 -2.9885389 -0.0079434179 -0.0069688668 -0.004879745 -0.011981642 -2.9885389 0 991700 -2.9885389 -2.9885389 0.0018667742 -0.0010449674 -0.0044416649 0.011086955 -2.9885389 0 991800 -2.9885389 -2.9885389 8.4784974e-05 0.00039024192 -0.00016002482 2.4137824e-05 -2.9885389 0 991900 -2.9885389 -2.9885389 -2.0384563e-05 -2.1765675e-05 -1.5303234e-05 -2.4084781e-05 -2.9885389 0 992000 -2.9885389 -2.9885389 -8.7646939e-06 -5.2087712e-06 -6.7082154e-06 -1.4377095e-05 -2.9885389 0 992100 -2.9885389 -2.9885389 -7.7243603e-09 -3.4175896e-10 9.386447e-10 -2.3769967e-08 -2.9885389 0 992172 -2.9885389 -2.9885389 6.8288807e-11 -1.1444029e-09 -1.4387136e-09 2.7879829e-09 -2.9885389 0 Loop time of 4.65063 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9885188122 -2.98853889797 -2.98853889797 Force two-norm initial, final = 0.0118706 1.05461e-11 Force max component initial, final = 0.00876019 3.82077e-12 Final line search alpha, max atom move = 0.5 1.91038e-12 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5118 | 4.5118 | 4.5118 | 0.0 | 97.01 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.04 Comm | 0.035325 | 0.035325 | 0.035325 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 992172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992172 -2.987038 -2.987038 5.4156975 3.8143498 -2.5980656 15.030808 -2.987038 0 992200 -2.9871271 -2.9871271 -0.81083499 0.46801953 -1.101834 -1.7986905 -2.9871271 0 992300 -2.9871394 -2.9871394 0.073140131 -0.0041972031 -0.012898971 0.23651657 -2.9871394 0 992400 -2.9871395 -2.9871395 -0.080996727 -0.10246516 -0.13117542 -0.0093495979 -2.9871395 0 992500 -2.9871396 -2.9871396 -0.022031458 -0.017788837 0.011867461 -0.060172999 -2.9871396 0 992600 -2.9871396 -2.9871396 0.0055687856 0.00036741019 0.026835797 -0.01049685 -2.9871396 0 992700 -2.9871396 -2.9871396 0.00066502868 0.00011359536 0.00058729237 0.0012941983 -2.9871396 0 992783 -2.9871396 -2.9871396 -2.5887707e-05 -2.4494067e-05 -2.3337667e-06 -5.0835288e-05 -2.9871396 0 Loop time of 4.0452 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 = -2.98703799105 -2.98713956677 -2.98713956677 Force two-norm initial, final = 0.0223244 1.01106e-07 Force max component initial, final = 0.0206024 6.96734e-08 Final line search alpha, max atom move = 1 6.96734e-08 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9218 | 3.9218 | 3.9218 | 0.0 | 96.95 Neigh | 0.0037639 | 0.0037639 | 0.0037639 | 0.0 | 0.09 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 0.76 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.02 Other | | 0.08801 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992783 -2.9849829 -2.9849829 7.8036509 2.8413114 -1.6418413 22.211483 -2.9849829 0 992800 -2.9851667 -2.9851667 -0.13950334 -0.32999229 0.27765579 -0.36617351 -2.9851667 0 992900 -2.9851901 -2.9851901 0.07945579 0.077533637 0.051523982 0.10930975 -2.9851901 0 993000 -2.9851902 -2.9851902 -0.0044683245 -0.018824311 -0.082738226 0.088157564 -2.9851902 0 993100 -2.9851902 -2.9851902 -0.039329331 -0.037075275 -0.050834632 -0.030078085 -2.9851902 0 993200 -2.9851903 -2.9851903 -0.0060129433 -0.01397789 -0.00319205 -0.00086889018 -2.9851903 0 993300 -2.9851903 -2.9851903 0.0064222143 0.0083123224 0.0077014763 0.0032528442 -2.9851903 0 993400 -2.9851903 -2.9851903 -0.0013930528 -0.0019480572 -0.0013529533 -0.00087814809 -2.9851903 0 993491 -2.9851903 -2.9851903 2.4740559e-05 2.4958645e-05 2.4629631e-05 2.46334e-05 -2.9851903 0 Loop time of 4.74621 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98498291316 -2.98519026172 -2.98519026172 Force two-norm initial, final = 0.0319354 1.66159e-07 Force max component initial, final = 0.0304544 3.42387e-08 Final line search alpha, max atom move = 1 3.42387e-08 Iterations, force evaluations = 708 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6004 | 4.6004 | 4.6004 | 0.0 | 96.93 Neigh | 0.0051949 | 0.0051949 | 0.0051949 | 0.0 | 0.11 Comm | 0.03611 | 0.03611 | 0.03611 | 0.0 | 0.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.02 Other | | 0.1036 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993491 -2.9826862 -2.9826862 9.0756841 1.6936972 -0.85144448 26.3848 -2.9826862 0 993500 -2.9829088 -2.9829088 -1.5441168 -11.917616 1.2118934 6.073372 -2.9829088 0 993600 -2.9829665 -2.9829665 -0.67462551 -0.35686083 -0.57834719 -1.0886685 -2.9829665 0 993700 -2.9829673 -2.9829673 0.0112893 0.081661648 -0.028780309 -0.019013439 -2.9829673 0 993800 -2.9829674 -2.9829674 0.024686107 0.022835555 0.02970598 0.021516785 -2.9829674 0 993900 -2.9829674 -2.9829674 0.0051991343 0.0032811286 0.007302428 0.0050138462 -2.9829674 0 994000 -2.9829674 -2.9829674 -0.00010753126 -0.00015545197 -0.00021638345 4.9241651e-05 -2.9829674 0 994066 -2.9829674 -2.9829674 -1.1742492e-06 -4.110666e-05 -2.7756236e-05 6.5340148e-05 -2.9829674 0 Loop time of 3.7684 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98268619321 -2.98296740277 -2.98296740277 Force two-norm initial, final = 0.0376358 1.44497e-07 Force max component initial, final = 0.0361928 8.9621e-08 Final line search alpha, max atom move = 1 8.9621e-08 Iterations, force evaluations = 575 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6459 | 3.6459 | 3.6459 | 0.0 | 96.75 Neigh | 0.0097246 | 0.0097246 | 0.0097246 | 0.0 | 0.26 Comm | 0.029258 | 0.029258 | 0.029258 | 0.0 | 0.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.02 Other | | 0.08284 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 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 : 994066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994066 -2.9804089 -2.9804089 9.4059152 0.6997528 -0.28288557 27.800878 -2.9804089 0 994100 -2.9806942 -2.9806942 0.12174407 0.52412133 -0.66317053 0.5042814 -2.9806942 0 994200 -2.9807105 -2.9807105 -0.18781668 -0.13717472 -0.36106906 -0.065206266 -2.9807105 0 994300 -2.9807111 -2.9807111 0.048976407 0.097343976 -0.086756311 0.13634156 -2.9807111 0 994400 -2.9807112 -2.9807112 0.014420345 0.048346843 -0.043839342 0.038753533 -2.9807112 0 994500 -2.9807113 -2.9807113 0.0034054552 -0.01176506 0.021945417 3.600889e-05 -2.9807113 0 994600 -2.9807113 -2.9807113 0.0038062428 0.011111427 -0.022070367 0.022377669 -2.9807113 0 994700 -2.9807113 -2.9807113 7.1187789e-05 0.0032912651 -0.0019717934 -0.0011059083 -2.9807113 0 994800 -2.9807113 -2.9807113 3.7701002e-05 0.0001134273 -2.7058994e-05 2.67347e-05 -2.9807113 0 994900 -2.9807113 -2.9807113 5.104635e-05 2.7111191e-05 0.00014365485 -1.7626993e-05 -2.9807113 0 995000 -2.9807113 -2.9807113 1.1067321e-05 8.1931276e-06 2.5238121e-06 2.2485024e-05 -2.9807113 0 995100 -2.9807113 -2.9807113 1.1744272e-06 1.9145748e-06 1.8649266e-06 -2.562199e-07 -2.9807113 0 995123 -2.9807113 -2.9807113 -3.093789e-10 2.4576109e-08 -2.8110109e-08 2.605863e-09 -2.9807113 0 Loop time of 7.08871 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98040892727 -2.98071126351 -2.98071126351 Force two-norm initial, final = 0.0395502 1.96292e-10 Force max component initial, final = 0.0381559 3.86009e-11 Final line search alpha, max atom move = 0.5 1.93005e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8695 | 6.8695 | 6.8695 | 0.0 | 96.91 Neigh | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 0.13 Comm | 0.054505 | 0.054505 | 0.054505 | 0.0 | 0.77 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.1542 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995123 -2.9782965 -2.9782965 8.8608244 -0.35768673 0.02368409 26.916476 -2.9782965 0 995200 -2.9785743 -2.9785743 0.21453109 0.86724878 -0.20588289 -0.017772629 -2.9785743 0 995300 -2.9785762 -2.9785762 0.20959402 0.13007155 0.24156632 0.25714418 -2.9785762 0 995400 -2.9785762 -2.9785762 -0.026151793 -0.011607105 -0.030523701 -0.036324572 -2.9785762 0 995500 -2.9785762 -2.9785762 -9.3636259e-05 -0.0001098674 0.00014596817 -0.00031700955 -2.9785762 0 995600 -2.9785762 -2.9785762 -0.00025005042 -9.0287742e-05 -0.00040544535 -0.00025441816 -2.9785762 0 995668 -2.9785762 -2.9785762 9.2592024e-06 5.0003715e-05 -3.5674599e-05 1.3448491e-05 -2.9785762 0 Loop time of 3.56141 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 = -2.97829645208 -2.97857624765 -2.97857624765 Force two-norm initial, final = 0.0382719 1.42619e-07 Force max component initial, final = 0.0369637 6.87156e-08 Final line search alpha, max atom move = 1 6.87156e-08 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4515 | 3.4515 | 3.4515 | 0.0 | 96.91 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 0.19 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 0.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.01 Other | | 0.07617 | | | 2.14 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995668 -2.9764114 -2.9764114 8.1330773 -0.80518499 0.16029855 25.044118 -2.9764114 0 995700 -2.9766383 -2.9766383 2.050772 2.5942268 3.0580271 0.50006198 -2.9766383 0 995800 -2.9766481 -2.9766481 -0.14760563 0.077646362 -0.040883218 -0.47958004 -2.9766481 0 995900 -2.976649 -2.976649 0.19990549 0.46251474 0.33438637 -0.19718464 -2.976649 0 996000 -2.9766495 -2.9766495 0.089922993 0.07443519 0.039532106 0.15580168 -2.9766495 0 996100 -2.9766498 -2.9766498 -0.020727309 -0.054776079 0.074880937 -0.082286787 -2.9766498 0 996200 -2.9766498 -2.9766498 0.0016379368 0.0043208533 -0.0026419435 0.0032349006 -2.9766498 0 996300 -2.9766498 -2.9766498 -0.00099125861 -0.0013647886 -0.00063055825 -0.00097842896 -2.9766498 0 996372 -2.9766498 -2.9766498 3.6141141e-06 -6.5899968e-06 1.6253025e-05 1.1793135e-06 -2.9766498 0 Loop time of 4.71557 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97641142795 -2.9766498081 -2.9766498081 Force two-norm initial, final = 0.0355917 9.05085e-08 Force max component initial, final = 0.0344121 2.23436e-08 Final line search alpha, max atom move = 0.5 1.11718e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5694 | 4.5694 | 4.5694 | 0.0 | 96.90 Neigh | 0.0062671 | 0.0062671 | 0.0062671 | 0.0 | 0.13 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.1029 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996372 -2.977091 -2.977091 -1.7601574 -0.47158445 0.46118083 -5.2700686 -2.977091 0 996400 -2.9771027 -2.9771027 -0.07892644 -0.31985215 0.083363844 -0.00029101784 -2.9771027 0 996500 -2.9771034 -2.9771034 -0.016987543 -0.0044461983 0.005935487 -0.052451916 -2.9771034 0 996600 -2.9771034 -2.9771034 -0.00074044876 8.2040807e-05 -0.0016040318 -0.00069935534 -2.9771034 0 996700 -2.9771034 -2.9771034 -2.4956477e-05 -3.3548415e-05 -4.7525892e-05 6.2048771e-06 -2.9771034 0 996800 -2.9771034 -2.9771034 7.2586073e-06 -8.3882544e-06 8.050618e-06 2.2113458e-05 -2.9771034 0 996900 -2.9771034 -2.9771034 3.9092031e-07 -5.6460403e-06 2.8533547e-06 3.9654466e-06 -2.9771034 0 996904 -2.9771034 -2.9771034 1.660996e-06 -2.2194469e-06 2.9864005e-06 4.2160342e-06 -2.9771034 0 Loop time of 3.45995 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97709098192 -2.97710341476 -2.97710341476 Force two-norm initial, final = 0.007537 8.11634e-09 Force max component initial, final = 0.00724538 5.79629e-09 Final line search alpha, max atom move = 1 5.79629e-09 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3554 | 3.3554 | 3.3554 | 0.0 | 96.98 Neigh | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.05 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 0.76 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02 Other | | 0.07569 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 996904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996904 -2.9752373 -2.9752373 7.1384661 -1.0151668 0.43476209 21.995803 -2.9752373 0 997000 -2.9754209 -2.9754209 1.1306722 0.788319 0.61229525 1.9914023 -2.9754209 0 997100 -2.9754227 -2.9754227 -0.012978078 -0.0060443489 0.015815313 -0.0487052 -2.9754227 0 997200 -2.9754227 -2.9754227 -0.1431081 -0.19100965 -0.12115839 -0.11715625 -2.9754227 0 997300 -2.9754227 -2.9754227 -0.0010189393 -0.0022272505 -0.00106226 0.00023269252 -2.9754227 0 997400 -2.9754227 -2.9754227 1.5269329e-05 0.00015487245 3.6249131e-05 -0.0001453136 -2.9754227 0 997500 -2.9754227 -2.9754227 1.2073869e-06 -1.839932e-06 6.0322674e-07 4.858866e-06 -2.9754227 0 997501 -2.9754227 -2.9754227 1.2073869e-06 -1.839932e-06 6.0322674e-07 4.858866e-06 -2.9754227 0 Loop time of 4.09296 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97523728364 -2.97542272353 -2.97542272353 Force two-norm initial, final = 0.0312789 1.00782e-08 Force max component initial, final = 0.0302362 6.67906e-09 Final line search alpha, max atom move = 0.5 3.33953e-09 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9642 | 3.9642 | 3.9642 | 0.0 | 96.85 Neigh | 0.0077953 | 0.0077953 | 0.0077953 | 0.0 | 0.19 Comm | 0.031418 | 0.031418 | 0.031418 | 0.0 | 0.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.02 Other | | 0.08876 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 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 : 997501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997501 -2.9738497 -2.9738497 6.0457361 -1.2086716 0.38273653 18.963143 -2.9738497 0 997600 -2.9739881 -2.9739881 0.0055357358 -0.063610976 -0.02397324 0.10419142 -2.9739881 0 997700 -2.9739883 -2.9739883 0.0029868429 0.012770086 0.012771564 -0.016581122 -2.9739883 0 997800 -2.9739883 -2.9739883 -0.00055798023 -0.0013259385 -0.0021118686 0.0017638664 -2.9739883 0 997900 -2.9739883 -2.9739883 -0.0008165988 -0.00060288013 -0.0012268558 -0.00062006045 -2.9739883 0 998000 -2.9739883 -2.9739883 0.00018487028 0.00024239585 0.00010479 0.00020742499 -2.9739883 0 998100 -2.9739883 -2.9739883 -9.9974485e-05 -1.8960741e-05 -0.00016476882 -0.00011619389 -2.9739883 0 998200 -2.9739883 -2.9739883 7.6311023e-05 0.00012472395 8.1119345e-06 9.609718e-05 -2.9739883 0 998300 -2.9739883 -2.9739883 5.0785785e-06 3.2764881e-06 5.9662664e-06 5.9929811e-06 -2.9739883 0 998400 -2.9739883 -2.9739883 -7.7680632e-06 -1.2949628e-05 -3.1803839e-06 -7.1741781e-06 -2.9739883 0 998482 -2.9739883 -2.9739883 1.3639985e-06 2.3447272e-06 5.2899579e-07 1.2182727e-06 -2.9739883 0 Loop time of 6.51799 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 = -2.97384967834 -2.97398834696 -2.97398834696 Force two-norm initial, final = 0.0269842 3.7376e-09 Force max component initial, final = 0.0260802 3.22631e-09 Final line search alpha, max atom move = 1 3.22631e-09 Iterations, force evaluations = 981 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3202 | 6.3202 | 6.3202 | 0.0 | 96.97 Neigh | 0.0054147 | 0.0054147 | 0.0054147 | 0.0 | 0.08 Comm | 0.049407 | 0.049407 | 0.049407 | 0.0 | 0.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.02 Other | | 0.1418 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998482 -2.9727034 -2.9727034 4.9410419 -1.255026 0.2903509 15.787801 -2.9727034 0 998500 -2.9727888 -2.9727888 -1.9131185 0.5273229 -1.4469634 -4.8197152 -2.9727888 0 998600 -2.9727993 -2.9727993 0.080326515 -0.49428607 0.2044008 0.53086481 -2.9727993 0 998700 -2.9728005 -2.9728005 -0.081322053 -0.14451145 0.015604676 -0.11505939 -2.9728005 0 998800 -2.9728005 -2.9728005 0.0048906867 0.03207696 -0.0087268155 -0.0086780842 -2.9728005 0 998900 -2.9728005 -2.9728005 0.00096541286 -0.0029035237 -0.0028264383 0.0086262007 -2.9728005 0 999000 -2.9728005 -2.9728005 -0.00016497228 -0.00018404275 -0.00018260205 -0.00012827204 -2.9728005 0 999100 -2.9728005 -2.9728005 -4.3351179e-07 3.5556533e-06 3.7403615e-06 -8.5965501e-06 -2.9728005 0 999186 -2.9728005 -2.9728005 1.4348461e-07 1.5641058e-07 1.564507e-07 1.1759254e-07 -2.9728005 0 Loop time of 4.77941 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97270338162 -2.97280050788 -2.97280050788 Force two-norm initial, final = 0.022485 4.58194e-10 Force max component initial, final = 0.0217226 2.15333e-10 Final line search alpha, max atom move = 0.5 1.07666e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.631 | 4.631 | 4.631 | 0.0 | 96.90 Neigh | 0.0071349 | 0.0071349 | 0.0071349 | 0.0 | 0.15 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 0.76 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.104 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999186 -2.9717889 -2.9717889 3.9540732 -1.0436019 0.24006217 12.665759 -2.9717889 0 999200 -2.9718423 -2.9718423 -0.83587222 -0.69269166 -1.1234513 -0.69147368 -2.9718423 0 999300 -2.9718516 -2.9718516 0.27238604 0.16416658 0.31600735 0.3369842 -2.9718516 0 999400 -2.9718521 -2.9718521 -0.016340879 0.0065234459 -0.0090716178 -0.046474466 -2.9718521 0 999500 -2.9718521 -2.9718521 0.0069110943 -0.0050318413 0.0047208567 0.021044268 -2.9718521 0 999600 -2.9718521 -2.9718521 -9.6961581e-05 -9.9158266e-05 -8.4447036e-05 -0.00010727944 -2.9718521 0 999602 -2.9718521 -2.9718521 6.2073084e-05 0.00016829057 1.6516193e-05 1.4124892e-06 -2.9718521 0 Loop time of 2.79962 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9717889469 -2.97185208411 -2.97185208411 Force two-norm initial, final = 0.0180381 2.97772e-07 Force max component initial, final = 0.0174334 2.31715e-07 Final line search alpha, max atom move = 0.5 1.15857e-07 Iterations, force evaluations = 416 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7117 | 2.7117 | 2.7117 | 0.0 | 96.86 Neigh | 0.0046229 | 0.0046229 | 0.0046229 | 0.0 | 0.17 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Other | | 0.06137 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999602 -2.9710979 -2.9710979 2.9339435 -0.89554888 0.21168692 9.4856924 -2.9710979 0 999700 -2.9711334 -2.9711334 0.57113511 0.68023023 0.34172001 0.69145508 -2.9711334 0 999800 -2.9711342 -2.9711342 -0.0082775251 -0.010257796 0.067849751 -0.08242453 -2.9711342 0 999900 -2.9711342 -2.9711342 -0.014915106 -0.01688555 -0.015916764 -0.011943005 -2.9711342 0 1000000 -2.9711342 -2.9711342 -0.0081913471 -0.011356665 -0.021292536 0.0080751594 -2.9711342 0 1000100 -2.9711342 -2.9711342 0.00065126245 -0.00077430688 0.00055885923 0.002169235 -2.9711342 0 1000200 -2.9711342 -2.9711342 3.4572308e-05 6.9680954e-05 8.8633608e-05 -5.4597638e-05 -2.9711342 0 1000300 -2.9711342 -2.9711342 -2.6082332e-06 -1.1999551e-06 5.0232984e-09 -6.6297678e-06 -2.9711342 0 1000308 -2.9711342 -2.9711342 -1.9110121e-09 -2.2775848e-08 1.3113532e-08 3.9292798e-09 -2.9711342 0 Loop time of 4.81452 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97109786426 -2.97113424398 -2.97113424398 Force two-norm initial, final = 0.0135293 7.18325e-10 Force max component initial, final = 0.0130602 1.71084e-10 Final line search alpha, max atom move = 0.5 8.55419e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6685 | 4.6685 | 4.6685 | 0.0 | 96.97 Neigh | 0.003845 | 0.003845 | 0.003845 | 0.0 | 0.08 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 0.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.1051 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000308 -2.9706214 -2.9706214 2.0117636 -0.67936199 0.14358879 6.5710639 -2.9706214 0 1000400 -2.9706388 -2.9706388 0.19219192 0.11503963 0.11966954 0.3418666 -2.9706388 0 1000500 -2.970639 -2.970639 -0.0036748807 -0.0092141843 0.040981552 -0.04279201 -2.970639 0 1000600 -2.970639 -2.970639 -0.024441471 -0.062813423 -0.026314887 0.015803897 -2.970639 0 1000700 -2.970639 -2.970639 0.0039015864 0.0057683392 0.0049591547 0.00097726529 -2.970639 0 1000800 -2.970639 -2.970639 -0.00010428621 -0.00018020895 -0.00018660319 5.3953519e-05 -2.970639 0 1000900 -2.970639 -2.970639 4.0928113e-05 6.1916694e-05 6.2321658e-05 -1.4540116e-06 -2.970639 0 1001000 -2.970639 -2.970639 -7.9644013e-07 -1.899806e-06 -1.523023e-06 1.0335086e-06 -2.970639 0 1001012 -2.970639 -2.970639 3.2603982e-08 -1.7818766e-07 -1.0227722e-07 3.7827682e-07 -2.970639 0 Loop time of 4.71635 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97062144109 -2.97063899706 -2.97063899706 Force two-norm initial, final = 0.00937539 8.22348e-10 Force max component initial, final = 0.00904935 5.20945e-10 Final line search alpha, max atom move = 0.5 2.60473e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5744 | 4.5744 | 4.5744 | 0.0 | 96.99 Neigh | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.05 Comm | 0.035779 | 0.035779 | 0.035779 | 0.0 | 0.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1028 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001012 -2.970354 -2.970354 1.2376035 -0.22770747 0.12725173 3.8132662 -2.970354 0 1001100 -2.9703597 -2.9703597 -0.0053085238 0.015268961 0.011428265 -0.042622798 -2.9703597 0 1001200 -2.9703598 -2.9703598 -0.0036959882 -0.0028037907 -0.0069714086 -0.0013127652 -2.9703598 0 1001300 -2.9703598 -2.9703598 0.00024204292 0.00010269901 -0.00010498789 0.00072841765 -2.9703598 0 1001368 -2.9703598 -2.9703598 2.7992808e-07 -7.5889833e-07 7.2557423e-07 8.7310836e-07 -2.9703598 0 Loop time of 2.42324 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97035395784 -2.97035975127 -2.97035975127 Force two-norm initial, final = 0.00541563 2.92924e-08 Force max component initial, final = 0.0052523 5.68797e-09 Final line search alpha, max atom move = 0.5 2.84399e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3517 | 2.3517 | 2.3517 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.05296 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001368 -2.9702915 -2.9702915 0.35115645 -0.005572463 0.10419751 0.95484429 -2.9702915 0 1001400 -2.9702918 -2.9702918 0.16617997 0.25129033 0.17760323 0.069646356 -2.9702918 0 1001500 -2.9702919 -2.9702919 0.017340638 0.029557175 0.020649255 0.001815485 -2.9702919 0 1001600 -2.9702919 -2.9702919 0.0026109593 0.0038386037 0.0039985801 -4.3060626e-06 -2.9702919 0 1001700 -2.9702919 -2.9702919 0.0019705044 0.0031241187 0.0038266599 -0.0010392653 -2.9702919 0 1001800 -2.9702919 -2.9702919 0.00062182084 0.00060297535 0.0020267841 -0.0007642969 -2.9702919 0 1001858 -2.9702919 -2.9702919 1.5298906e-06 0.0001052755 -6.0452441e-05 -4.0233392e-05 -2.9702919 0 Loop time of 3.17531 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97029149918 -2.97029186417 -2.97029186417 Force two-norm initial, final = 0.00135965 3.54097e-07 Force max component initial, final = 0.00131531 1.45022e-07 Final line search alpha, max atom move = 0.5 7.25112e-08 Iterations, force evaluations = 490 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0817 | 3.0817 | 3.0817 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.76 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.02 Other | | 0.06893 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001858 -2.9704329 -2.9704329 -0.61880043 0.10291871 -0.05846818 -1.9008518 -2.9704329 0 1001900 -2.9704343 -2.9704343 0.10158366 0.041244159 0.36321656 -0.099709727 -2.9704343 0 1002000 -2.9704344 -2.9704344 0.045367025 0.046068416 0.027079665 0.062952993 -2.9704344 0 1002100 -2.9704344 -2.9704344 -0.00070631714 0.00096949363 -0.0084089268 0.0053204817 -2.9704344 0 1002200 -2.9704344 -2.9704344 -0.0015675318 -0.0012643184 -0.0017752077 -0.0016630693 -2.9704344 0 1002217 -2.9704344 -2.9704344 3.1649348e-07 -9.8987664e-07 6.4254969e-07 1.2968074e-06 -2.9704344 0 Loop time of 2.40946 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9704329088 -2.97043436477 -2.97043436477 Force two-norm initial, final = 0.00269604 7.02287e-08 Force max component initial, final = 0.00261852 1.44902e-08 Final line search alpha, max atom move = 0.5 7.2451e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3382 | 2.3382 | 2.3382 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Other | | 0.05265 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002217 -2.9707799 -2.9707799 -1.3531046 0.45728167 -0.07009621 -4.4464993 -2.9707799 0 1002300 -2.9707883 -2.9707883 -0.097376413 -0.013126399 0.04843961 -0.32744245 -2.9707883 0 1002400 -2.9707886 -2.9707886 -0.03050636 -0.052896815 -0.04147033 0.0028480637 -2.9707886 0 1002500 -2.9707886 -2.9707886 0.0041330327 -0.0029380478 -0.0073683065 0.022705452 -2.9707886 0 1002600 -2.9707886 -2.9707886 -0.007150683 -0.0047036659 -0.010390795 -0.0063575879 -2.9707886 0 1002700 -2.9707886 -2.9707886 -3.8039456e-05 0.00044499378 -0.00043522052 -0.00012389163 -2.9707886 0 1002800 -2.9707886 -2.9707886 9.7212453e-05 -2.3190864e-05 0.00019869064 0.00011613758 -2.9707886 0 1002900 -2.9707886 -2.9707886 -6.0723616e-05 -2.3619544e-05 -9.857887e-05 -5.9972435e-05 -2.9707886 0 1002935 -2.9707886 -2.9707886 -3.4562414e-06 -1.2105305e-07 -4.6614274e-06 -5.5862438e-06 -2.9707886 0 Loop time of 4.81451 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97077993889 -2.97078857709 -2.97078857709 Force two-norm initial, final = 0.00634283 1.42331e-08 Force max component initial, final = 0.00612497 7.69494e-09 Final line search alpha, max atom move = 0.5 3.84747e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6724 | 4.6724 | 4.6724 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 0.76 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1048 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002935 -2.9713365 -2.9713365 -2.202719 0.62426667 -0.16305487 -7.0693688 -2.9713365 0 1003000 -2.971358 -2.971358 -0.038999375 0.19874668 -0.31663768 0.00089287607 -2.971358 0 1003100 -2.9713587 -2.9713587 0.0045086099 0.0037121035 -0.029569431 0.039383158 -2.9713587 0 1003200 -2.9713587 -2.9713587 0.023042407 0.021091353 0.0035074892 0.04452838 -2.9713587 0 1003300 -2.9713587 -2.9713587 0.00026586707 -0.0010606659 0.0028075665 -0.00094929933 -2.9713587 0 1003400 -2.9713587 -2.9713587 0.0008540493 0.0028326926 0.000222602 -0.0004931467 -2.9713587 0 1003500 -2.9713587 -2.9713587 0.00070511499 2.2072171e-05 0.00098934563 0.0011039272 -2.9713587 0 1003600 -2.9713587 -2.9713587 0.00012314555 0.00038502127 -0.00051296978 0.00049738516 -2.9713587 0 1003700 -2.9713587 -2.9713587 -0.0001536868 -7.4440517e-05 -0.00028414652 -0.00010247337 -2.9713587 0 1003800 -2.9713587 -2.9713587 -4.7311276e-09 4.8625109e-09 -9.1195962e-08 7.2140069e-08 -2.9713587 0 1003900 -2.9713587 -2.9713587 7.1070838e-09 -3.076914e-08 -2.7910594e-08 8.0000985e-08 -2.9713587 0 1003992 -2.9713587 -2.9713587 1.9724046e-10 -1.6882315e-10 5.7728436e-10 1.8326017e-10 -2.9713587 0 Loop time of 6.91187 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97133650625 -2.97135867292 -2.97135867292 Force two-norm initial, final = 0.0100708 1.03942e-11 Force max component initial, final = 0.00973679 2.12937e-12 Final line search alpha, max atom move = 0.5 1.06468e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7063 | 6.7063 | 6.7063 | 0.0 | 97.03 Neigh | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.03 Comm | 0.052499 | 0.052499 | 0.052499 | 0.0 | 0.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.1501 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003992 -2.9721102 -2.9721102 -3.047353 0.74649572 -0.26395352 -9.6246013 -2.9721102 0 1004000 -2.9721402 -2.9721402 -1.6376183 0.85052573 0.99955432 -6.7629349 -2.9721402 0 1004100 -2.9721521 -2.9721521 -0.086568266 -0.076029032 -0.074789915 -0.10888585 -2.9721521 0 1004200 -2.9721522 -2.9721522 0.0030005918 -0.003305679 0.0052896803 0.0070177742 -2.9721522 0 1004300 -2.9721522 -2.9721522 0.0015558998 0.0038464663 0.00093309215 -0.00011185922 -2.9721522 0 1004354 -2.9721522 -2.9721522 -8.6407139e-06 -0.0002052898 -9.4018398e-05 0.00027338606 -2.9721522 0 Loop time of 2.41282 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97211023682 -2.97215218741 -2.97215218741 Force two-norm initial, final = 0.0137022 5.66171e-07 Force max component initial, final = 0.0132537 3.76467e-07 Final line search alpha, max atom move = 0.5 1.88234e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3397 | 2.3397 | 2.3397 | 0.0 | 96.97 Neigh | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.07 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 0.76 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Other | | 0.05251 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004354 -2.9731116 -2.9731116 -3.7453785 0.99092043 -0.1996369 -12.027419 -2.9731116 0 1004400 -2.973177 -2.973177 0.084299673 0.53957048 0.5521748 -0.83884626 -2.973177 0 1004500 -2.9731791 -2.9731791 -0.033057439 -0.0062984546 -0.017196913 -0.07567695 -2.9731791 0 1004600 -2.9731791 -2.9731791 0.0021158252 0.0079574614 -0.0041202155 0.0025102296 -2.9731791 0 1004700 -2.9731791 -2.9731791 6.3729498e-06 5.8404954e-05 -0.00030235541 0.0002630693 -2.9731791 0 1004709 -2.9731791 -2.9731791 2.5628424e-07 6.3135222e-07 1.1705938e-07 2.0441116e-08 -2.9731791 0 Loop time of 2.33777 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97311162927 -2.97317912206 -2.97317912206 Force two-norm initial, final = 0.0171332 7.35596e-08 Force max component initial, final = 0.0165582 1.35604e-08 Final line search alpha, max atom move = 0.5 6.78018e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.267 | 2.267 | 2.267 | 0.0 | 96.97 Neigh | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.08 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Other | | 0.05094 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004709 -2.9743485 -2.9743485 -4.6516376 0.95913873 -0.36518096 -14.548871 -2.9743485 0 1004800 -2.9744478 -2.9744478 -0.18458504 -0.25776971 -0.27084747 -0.025137927 -2.9744478 0 1004900 -2.9744484 -2.9744484 0.010173536 -0.0071040701 0.02723435 0.010390329 -2.9744484 0 1005000 -2.9744485 -2.9744485 -0.0018945117 0.019189357 5.8966323e-05 -0.024931858 -2.9744485 0 1005100 -2.9744485 -2.9744485 0.00057365515 -0.00082781547 0.00094840097 0.0016003799 -2.9744485 0 1005200 -2.9744485 -2.9744485 7.8883358e-05 0.00013178737 6.5418297e-05 3.9444408e-05 -2.9744485 0 1005291 -2.9744485 -2.9744485 -2.7212341e-07 -1.1826821e-05 -1.0706228e-05 2.1716679e-05 -2.9744485 0 Loop time of 3.95659 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97434849795 -2.97444847544 -2.97444847544 Force two-norm initial, final = 0.0206991 4.42088e-08 Force max component initial, final = 0.020023 2.98878e-08 Final line search alpha, max atom move = 1 2.98878e-08 Iterations, force evaluations = 582 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8385 | 3.8385 | 3.8385 | 0.0 | 97.01 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.04 Comm | 0.029837 | 0.029837 | 0.029837 | 0.0 | 0.75 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.02 Other | | 0.08577 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005291 -2.9758287 -2.9758287 -5.4112589 0.93274025 -0.35758011 -16.808937 -2.9758287 0 1005300 -2.9759384 -2.9759384 0.60586991 2.0459174 4.065824 -4.2941317 -2.9759384 0 1005400 -2.9759651 -2.9759651 0.12669444 0.13111226 -0.16191037 0.41088142 -2.9759651 0 1005500 -2.9759654 -2.9759654 -0.055024374 -0.070054544 -0.0562358 -0.038782777 -2.9759654 0 1005600 -2.9759654 -2.9759654 -0.011725855 -0.0068766795 -0.0023677939 -0.025933092 -2.9759654 0 1005700 -2.9759654 -2.9759654 0.0014926927 -0.0046946928 -0.00043194149 0.0096047125 -2.9759654 0 1005800 -2.9759654 -2.9759654 -0.0031083604 -0.0056685016 -0.0016295647 -0.002027015 -2.9759654 0 1005848 -2.9759654 -2.9759654 0.00044839677 8.213194e-05 4.9906751e-05 0.0012131516 -2.9759654 0 Loop time of 3.83056 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97582867547 -2.97596543215 -2.97596543215 Force two-norm initial, final = 0.023905 1.76406e-06 Force max component initial, final = 0.0231243 1.66897e-06 Final line search alpha, max atom move = 1 1.66897e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7151 | 3.7151 | 3.7151 | 0.0 | 96.99 Neigh | 0.0024889 | 0.0024889 | 0.0024889 | 0.0 | 0.06 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 0.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.02 Other | | 0.08345 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 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 : 1005848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005848 -2.9775494 -2.9775494 -6.1542965 0.75282063 -0.3452688 -18.870441 -2.9775494 0 1005900 -2.9777119 -2.9777119 -0.87747689 -0.29381435 -1.7602588 -0.57835752 -2.9777119 0 1006000 -2.9777229 -2.9777229 0.24675702 -0.21119798 0.10414506 0.84732398 -2.9777229 0 1006100 -2.9777249 -2.9777249 0.087005858 0.053576554 0.28605201 -0.07861099 -2.9777249 0 1006200 -2.9777254 -2.9777254 0.05844283 0.19596499 -0.0013653906 -0.01927111 -2.9777254 0 1006300 -2.9777256 -2.9777256 0.020779174 0.016352617 0.047913025 -0.0019281209 -2.9777256 0 1006400 -2.9777256 -2.9777256 0.00028453694 0.00073395342 0.0001765416 -5.6884205e-05 -2.9777256 0 1006500 -2.9777256 -2.9777256 7.0501063e-06 8.5526013e-07 2.0480986e-05 -1.8592772e-07 -2.9777256 0 1006555 -2.9777256 -2.9777256 -2.4062517e-08 2.7734529e-08 -3.8031559e-08 -6.189052e-08 -2.9777256 0 Loop time of 4.70621 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97754936042 -2.97772560412 -2.97772560412 Force two-norm initial, final = 0.0268221 1.10415e-09 Force max component initial, final = 0.0259485 3.81064e-10 Final line search alpha, max atom move = 0.5 1.90532e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5637 | 4.5637 | 4.5637 | 0.0 | 96.97 Neigh | 0.0052791 | 0.0052791 | 0.0052791 | 0.0 | 0.11 Comm | 0.034875 | 0.034875 | 0.034875 | 0.0 | 0.74 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.1014 | | | 2.16 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: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 1006555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006555 -2.9794913 -2.9794913 -6.7703291 0.53863378 -0.21950158 -20.630119 -2.9794913 0 1006600 -2.9796833 -2.9796833 -1.0035016 -1.5462464 0.4156168 -1.8798751 -2.9796833 0 1006700 -2.9797023 -2.9797023 0.18802092 -0.20376447 0.69200296 0.075824261 -2.9797023 0 1006800 -2.9797043 -2.9797043 0.11679466 0.34432376 -0.11324839 0.11930861 -2.9797043 0 1006900 -2.9797049 -2.9797049 0.056343254 -0.002391081 0.00029424644 0.1711266 -2.9797049 0 1007000 -2.979705 -2.979705 0.032630547 0.040218801 0.026609605 0.031063235 -2.979705 0 1007100 -2.979705 -2.979705 0.00025857185 -0.00061846426 7.4201795e-06 0.0013867596 -2.979705 0 1007200 -2.979705 -2.979705 -4.0191903e-06 -1.8998104e-05 -5.5181443e-05 6.2121976e-05 -2.979705 0 1007259 -2.979705 -2.979705 -5.0648427e-07 -2.0103663e-06 -3.4212913e-06 3.9122048e-06 -2.979705 0 Loop time of 4.64019 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97949129128 -2.97970496544 -2.97970496544 Force two-norm initial, final = 0.029305 9.96111e-09 Force max component initial, final = 0.0283538 5.3771e-09 Final line search alpha, max atom move = 0.5 2.68855e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4987 | 4.4987 | 4.4987 | 0.0 | 96.95 Neigh | 0.0046179 | 0.0046179 | 0.0046179 | 0.0 | 0.10 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 0.76 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007259 -2.9816024 -2.9816024 -7.1218594 0.066581205 -0.052785376 -21.379374 -2.9816024 0 1007300 -2.9818222 -2.9818222 0.3951277 1.5937507 -0.15187461 -0.25649298 -2.9818222 0 1007400 -2.9818372 -2.9818372 -0.12757106 -0.13748382 -1.1155723 0.87034289 -2.9818372 0 1007500 -2.9818398 -2.9818398 0.0033521481 -0.099817667 0.074970935 0.034903177 -2.9818398 0 1007600 -2.9818399 -2.9818399 0.073354035 0.11195484 0.095828308 0.012278961 -2.9818399 0 1007700 -2.9818399 -2.9818399 0.001382779 0.053806158 -0.024267579 -0.025390242 -2.9818399 0 1007800 -2.9818399 -2.9818399 0.00030270407 0.00054761816 0.00028460118 7.589287e-05 -2.9818399 0 1007900 -2.9818399 -2.9818399 3.4821448e-06 4.0552153e-06 7.6961828e-06 -1.3049635e-06 -2.9818399 0 1007965 -2.9818399 -2.9818399 -2.0219177e-08 -3.0602671e-08 -1.257193e-09 -2.8797668e-08 -2.9818399 0 Loop time of 4.74902 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98160241778 -2.98183993836 -2.98183993836 Force two-norm initial, final = 0.0303847 7.60203e-10 Force max component initial, final = 0.0293674 1.94257e-10 Final line search alpha, max atom move = 0.5 9.71284e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6008 | 4.6008 | 4.6008 | 0.0 | 96.88 Neigh | 0.0080187 | 0.0080187 | 0.0080187 | 0.0 | 0.17 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007965 -2.9837676 -2.9837676 -7.2016627 -0.61567877 0.14223704 -21.131546 -2.9837676 0 1008000 -2.9839918 -2.9839918 0.7866193 -0.86974098 1.7319699 1.497629 -2.9839918 0 1008100 -2.9839996 -2.9839996 0.064349162 0.038869593 0.051328364 0.10284953 -2.9839996 0 1008200 -2.9840011 -2.9840011 0.13821685 0.13279747 0.26172703 0.020126032 -2.9840011 0 1008300 -2.9840018 -2.9840018 0.10150952 0.015626518 0.21643945 0.072462574 -2.9840018 0 1008400 -2.9840025 -2.9840025 -0.011180029 -0.017166693 -0.017524381 0.0011509855 -2.9840025 0 1008500 -2.9840025 -2.9840025 -0.0025090812 0.00025658591 4.949677e-05 -0.0078333264 -2.9840025 0 1008600 -2.9840025 -2.9840025 0.00077476688 0.00096924524 0.0011317769 0.00022327852 -2.9840025 0 1008671 -2.9840025 -2.9840025 -4.7528298e-09 -1.2480812e-05 1.0527255e-05 1.9392989e-06 -2.9840025 0 Loop time of 4.76727 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98376764618 -2.9840025394 -2.9840025394 Force two-norm initial, final = 0.0300577 5.24635e-08 Force max component initial, final = 0.0290107 1.71231e-08 Final line search alpha, max atom move = 0.5 8.56155e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6204 | 4.6204 | 4.6204 | 0.0 | 96.92 Neigh | 0.0059109 | 0.0059109 | 0.0059109 | 0.0 | 0.12 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.1038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008671 -2.9857937 -2.9857937 -6.5885936 -1.4578594 0.75292128 -19.060843 -2.9857937 0 1008700 -2.985972 -2.985972 0.19678528 -0.12284476 0.53491718 0.17828342 -2.985972 0 1008800 -2.9859868 -2.9859868 0.18183799 0.13654165 0.087929564 0.32104277 -2.9859868 0 1008900 -2.9859869 -2.9859869 0.028655471 0.06863125 0.046635643 -0.029300479 -2.9859869 0 1009000 -2.9859869 -2.9859869 -0.0064765996 -0.0015093982 -0.0027403745 -0.015180026 -2.9859869 0 1009100 -2.9859869 -2.9859869 -0.00028952466 0.00082342603 0.00042488609 -0.0021168861 -2.9859869 0 1009200 -2.9859869 -2.9859869 -0.0014786152 -0.0016256492 -0.001473054 -0.0013371425 -2.9859869 0 1009300 -2.9859869 -2.9859869 -1.6031713e-05 -0.00012949998 -0.00018778854 0.00026919338 -2.9859869 0 1009377 -2.9859869 -2.9859869 -1.6898839e-07 -5.2146237e-06 5.8121228e-06 -1.1044643e-06 -2.9859869 0 Loop time of 4.68372 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98579366799 -2.98598692042 -2.98598692042 Force two-norm initial, final = 0.0272109 1.13166e-07 Force max component initial, final = 0.0261537 2.00323e-08 Final line search alpha, max atom move = 0.5 1.00161e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5419 | 4.5419 | 4.5419 | 0.0 | 96.97 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.08 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.1017 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009377 -2.9874109 -2.9874109 -5.2371802 -2.4163446 1.5462434 -14.841439 -2.9874109 0 1009400 -2.9875126 -2.9875126 -0.50853883 0.40982066 -3.5921947 1.6567575 -2.9875126 0 1009500 -2.9875255 -2.9875255 0.14205528 -0.068629203 0.38003762 0.11475741 -2.9875255 0 1009600 -2.9875257 -2.9875257 -0.0040599514 -0.035970248 0.046883564 -0.02309317 -2.9875257 0 1009700 -2.9875257 -2.9875257 -0.010990928 -0.018334391 0.001994309 -0.016632702 -2.9875257 0 1009800 -2.9875257 -2.9875257 -7.6022355e-05 0.0012190563 -0.0014429075 -4.2158297e-06 -2.9875257 0 1009900 -2.9875257 -2.9875257 0.00026318037 0.00088127398 0.00011840569 -0.00021013858 -2.9875257 0 1010000 -2.9875257 -2.9875257 -2.049659e-05 -7.8002187e-05 4.1050591e-05 -2.4538175e-05 -2.9875257 0 1010100 -2.9875257 -2.9875257 -5.6614366e-06 1.6012878e-05 -1.5896098e-05 -1.7101089e-05 -2.9875257 0 1010200 -2.9875257 -2.9875257 -3.4209225e-07 -1.3946926e-06 7.6084886e-08 2.9233099e-07 -2.9875257 0 1010300 -2.9875257 -2.9875257 1.3060419e-07 2.8644114e-07 6.6735011e-08 3.8636425e-08 -2.9875257 0 1010400 -2.9875257 -2.9875257 -2.8492252e-08 -3.2811755e-08 -2.6825141e-08 -2.5839858e-08 -2.9875257 0 1010435 -2.9875257 -2.9875257 -6.5942681e-09 -6.6538642e-09 -6.5660691e-09 -6.5628712e-09 -2.9875257 0 Loop time of 7.06844 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98741094097 -2.98752573399 -2.98752573399 Force two-norm initial, final = 0.0214795 1.62854e-11 Force max component initial, final = 0.0203546 9.12211e-12 Final line search alpha, max atom move = 0.5 4.56106e-12 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8595 | 6.8595 | 6.8595 | 0.0 | 97.04 Neigh | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.03 Comm | 0.052996 | 0.052996 | 0.052996 | 0.0 | 0.75 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.02 Other | | 0.1528 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010435 -2.9883346 -2.9883346 -2.9631432 -3.1957239 2.4451845 -8.1388903 -2.9883346 0 1010500 -2.9883684 -2.9883684 -0.18900815 0.1031928 -0.13778895 -0.53242829 -2.9883684 0 1010600 -2.9883689 -2.9883689 0.019517845 0.023006652 0.038025456 -0.0024785722 -2.9883689 0 1010700 -2.9883689 -2.9883689 0.0050919079 -0.002468659 0.0039574432 0.01378694 -2.9883689 0 1010800 -2.9883689 -2.9883689 0.0023480294 0.0035313196 -4.5339657e-06 0.0035173025 -2.9883689 0 1010900 -2.9883689 -2.9883689 0.00010871016 -0.00012602145 0.00028174163 0.00017041028 -2.9883689 0 1011000 -2.9883689 -2.9883689 2.6228427e-06 1.7141598e-05 -1.5933253e-05 6.6601832e-06 -2.9883689 0 1011100 -2.9883689 -2.9883689 -3.9810842e-09 -5.8257184e-08 2.0713757e-08 2.5600174e-08 -2.9883689 0 1011140 -2.9883689 -2.9883689 -3.0689005e-10 -2.8617824e-09 3.6198741e-09 -1.6787618e-09 -2.9883689 0 Loop time of 4.5683 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98833462593 -2.98836891454 -2.98836891454 Force two-norm initial, final = 0.012837 7.61494e-12 Force max component initial, final = 0.0111583 4.96129e-12 Final line search alpha, max atom move = 0.5 2.48065e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4316 | 4.4316 | 4.4316 | 0.0 | 97.01 Neigh | 0.0025311 | 0.0025311 | 0.0025311 | 0.0 | 0.06 Comm | 0.034729 | 0.034729 | 0.034729 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.02 Other | | 0.09852 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011140 -2.9884155 -2.9884155 -0.32440044 -3.921561 3.3817405 -0.43338081 -2.9884155 0 1011200 -2.9884164 -2.9884164 -0.017059829 -0.013167871 -0.017543486 -0.020468131 -2.9884164 0 1011300 -2.9884164 -2.9884164 -0.001337806 -0.0013509915 -0.0015973104 -0.0010651162 -2.9884164 0 1011400 -2.9884164 -2.9884164 -0.0044329862 -0.0037466512 -0.0045834515 -0.0049688559 -2.9884164 0 1011500 -2.9884164 -2.9884164 2.476471e-05 -4.7627632e-06 -5.1575186e-06 8.4214412e-05 -2.9884164 0 1011600 -2.9884164 -2.9884164 7.2050429e-06 1.4945355e-05 -5.9278413e-06 1.2597614e-05 -2.9884164 0 1011700 -2.9884164 -2.9884164 -1.1872404e-05 -1.2150022e-05 -5.5952046e-06 -1.7871987e-05 -2.9884164 0 1011800 -2.9884164 -2.9884164 -1.1113738e-09 -1.0549278e-07 1.3908508e-07 -3.6926422e-08 -2.9884164 0 1011844 -2.9884164 -2.9884164 -3.6269584e-09 6.1638354e-10 -8.1653228e-09 -3.331936e-09 -2.9884164 0 Loop time of 4.77547 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98841549997 -2.98841637268 -2.98841637268 Force two-norm initial, final = 0.00712423 1.54941e-11 Force max component initial, final = 0.00537539 1.11905e-11 Final line search alpha, max atom move = 0.5 5.59524e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6354 | 4.6354 | 4.6354 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.02 Other | | 0.1035 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011844 -2.9877579 -2.9877579 2.2778024 -3.9787089 4.0476941 6.7644221 -2.9877579 0 1011900 -2.9877798 -2.9877798 -0.072383519 -0.1009939 0.046938555 -0.16309521 -2.9877798 0 1012000 -2.9877806 -2.9877806 -0.042417045 -0.021298403 -0.12192247 0.015969739 -2.9877806 0 1012100 -2.9877806 -2.9877806 0.0098245771 0.0090841507 0.0093457374 0.011043843 -2.9877806 0 1012200 -2.9877806 -2.9877806 -7.5190445e-05 -0.0020956294 0.0022818566 -0.0004117985 -2.9877806 0 1012300 -2.9877806 -2.9877806 0.0013548509 0.0013801179 0.0027247641 -4.0329453e-05 -2.9877806 0 1012400 -2.9877806 -2.9877806 0.00013830254 0.00036839523 0.00032719938 -0.00028068699 -2.9877806 0 1012500 -2.9877806 -2.9877806 1.9780875e-06 4.4223515e-05 3.2865745e-06 -4.1575827e-05 -2.9877806 0 1012569 -2.9877806 -2.9877806 -2.2834233e-08 -3.8317241e-06 3.9494602e-06 -1.8623878e-07 -2.9877806 0 Loop time of 4.98269 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98775790022 -2.98778062052 -2.98778062052 Force two-norm initial, final = 0.0123845 9.84609e-09 Force max component initial, final = 0.00927201 5.41344e-09 Final line search alpha, max atom move = 0.5 2.70672e-09 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8363 | 4.8363 | 4.8363 | 0.0 | 97.06 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.04 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.1069 | | | 2.14 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012569 -2.9866461 -2.9866461 4.0383664 -3.79906 4.2494353 11.664724 -2.9866461 0 1012600 -2.9867053 -2.9867053 0.012951291 0.10376603 0.038471927 -0.10338409 -2.9867053 0 1012700 -2.9867082 -2.9867082 0.023297034 0.0065848146 -0.0042527293 0.067559017 -2.9867082 0 1012800 -2.9867083 -2.9867083 0.0077768402 -0.0017443719 0.0055989136 0.019475979 -2.9867083 0 1012900 -2.9867083 -2.9867083 0.0068080833 0.0012495224 0.0079959383 0.011178789 -2.9867083 0 1013000 -2.9867083 -2.9867083 -0.0012218655 0.0055662781 -0.0089679013 -0.00026397316 -2.9867083 0 1013100 -2.9867083 -2.9867083 -0.0033525642 -0.00094081705 -0.005878384 -0.0032384915 -2.9867083 0 1013200 -2.9867083 -2.9867083 -0.00014453465 0.00073413049 -0.0011939422 2.6207724e-05 -2.9867083 0 1013300 -2.9867083 -2.9867083 7.4691475e-05 0.00074584657 0.00043705794 -0.00095883009 -2.9867083 0 1013400 -2.9867083 -2.9867083 -8.7126209e-05 -5.3802817e-05 -5.257219e-05 -0.00015500362 -2.9867083 0 1013500 -2.9867083 -2.9867083 -5.5540636e-06 -2.3897545e-05 -2.4431203e-05 3.1666557e-05 -2.9867083 0 1013600 -2.9867083 -2.9867083 2.4003523e-06 2.8003846e-06 2.6969563e-06 1.703716e-06 -2.9867083 0 1013631 -2.9867083 -2.9867083 7.4781326e-09 -3.9560964e-08 -7.0945734e-09 6.9089935e-08 -2.9867083 0 Loop time of 7.04135 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98664605157 -2.98670829367 -2.98670829367 Force two-norm initial, final = 0.018358 2.77943e-10 Force max component initial, final = 0.0159911 9.47087e-11 Final line search alpha, max atom move = 0.5 4.73544e-11 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8281 | 6.8281 | 6.8281 | 0.0 | 96.97 Neigh | 0.0061102 | 0.0061102 | 0.0061102 | 0.0 | 0.09 Comm | 0.053349 | 0.053349 | 0.053349 | 0.0 | 0.76 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.02 Other | | 0.1524 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013631 -2.9853623 -2.9853623 4.9578969 -3.3576297 4.0400301 14.19129 -2.9853623 0 1013700 -2.9854458 -2.9854458 0.010292718 0.030368999 0.81798489 -0.81747573 -2.9854458 0 1013800 -2.9854489 -2.9854489 0.23584234 0.32619115 0.23548089 0.14585499 -2.9854489 0 1013900 -2.985449 -2.985449 0.016992297 0.02049597 -0.00034754829 0.030828471 -2.985449 0 1014000 -2.985449 -2.985449 0.0008704605 0.00088192601 0.0019204495 -0.00019099399 -2.985449 0 1014100 -2.985449 -2.985449 0.00039584776 -0.0008535836 0.000301382 0.0017397449 -2.985449 0 1014200 -2.985449 -2.985449 -0.00050778806 -0.00068717733 0.00081570363 -0.0016518905 -2.985449 0 1014300 -2.985449 -2.985449 0.0003245536 -0.00030520954 0.00051339986 0.00076547048 -2.985449 0 1014344 -2.985449 -2.985449 8.8765517e-05 -0.00034215854 0.0001757178 0.00043273728 -2.985449 0 Loop time of 4.74222 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98536234955 -2.98544901129 -2.98544901129 Force two-norm initial, final = 0.0214266 8.12596e-07 Force max component initial, final = 0.0194594 5.93341e-07 Final line search alpha, max atom move = 0.5 2.9667e-07 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5984 | 4.5984 | 4.5984 | 0.0 | 96.97 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 0.09 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 0.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.02 Other | | 0.1027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014344 -2.9841087 -2.9841087 4.9042875 -2.9391283 3.5967662 14.055224 -2.9841087 0 1014400 -2.9841913 -2.9841913 -0.063356968 -0.26581003 -0.19913413 0.27487326 -2.9841913 0 1014500 -2.9841943 -2.9841943 0.022840807 0.11612968 0.15340174 -0.201009 -2.9841943 0 1014600 -2.9841944 -2.9841944 0.010548238 -7.4661973e-05 -0.00014839767 0.031867774 -2.9841944 0 1014700 -2.9841944 -2.9841944 -0.0027126241 0.024430752 -0.0076782497 -0.024890374 -2.9841944 0 1014800 -2.9841944 -2.9841944 2.7894368e-05 0.00088932539 -5.6596358e-05 -0.00074904593 -2.9841944 0 1014900 -2.9841944 -2.9841944 -3.6633037e-07 -7.657801e-07 -5.1185328e-07 1.7864227e-07 -2.9841944 0 1014925 -2.9841944 -2.9841944 4.6855973e-07 1.4281151e-07 2.35497e-07 1.0273707e-06 -2.9841944 0 Loop time of 3.80966 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98410870412 -2.98419439316 -2.98419439316 Force two-norm initial, final = 0.0209933 1.53598e-09 Force max component initial, final = 0.0192785 1.4091e-09 Final line search alpha, max atom move = 0.5 7.0455e-10 Iterations, force evaluations = 581 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6914 | 3.6914 | 3.6914 | 0.0 | 96.90 Neigh | 0.0056055 | 0.0056055 | 0.0056055 | 0.0 | 0.15 Comm | 0.029131 | 0.029131 | 0.029131 | 0.0 | 0.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.02 Other | | 0.08274 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014925 -2.9829942 -2.9829942 4.4217362 -2.4693104 2.9917379 12.742781 -2.9829942 0 1015000 -2.983062 -2.983062 0.25272653 0.67499363 0.92059689 -0.83741092 -2.983062 0 1015100 -2.983064 -2.983064 0.11005149 0.15220715 0.22068528 -0.042737946 -2.983064 0 1015200 -2.9830641 -2.9830641 0.016324386 0.020169234 0.016976484 0.011827441 -2.9830641 0 1015300 -2.9830641 -2.9830641 0.0066867311 0.01497373 0.01058949 -0.0055030275 -2.9830641 0 1015400 -2.9830641 -2.9830641 0.0004363138 0.00029986117 0.0012728053 -0.0002637251 -2.9830641 0 1015500 -2.9830641 -2.9830641 -0.00013634754 0.00073599655 -0.00077132293 -0.00037371625 -2.9830641 0 1015600 -2.9830641 -2.9830641 -5.0536399e-06 6.0045988e-06 -1.5127571e-05 -6.0379481e-06 -2.9830641 0 1015632 -2.9830641 -2.9830641 -2.8666696e-08 3.5757613e-10 3.5428911e-09 -8.9900556e-08 -2.9830641 0 Loop time of 4.76809 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98299418029 -2.98306411784 -2.98306411784 Force two-norm initial, final = 0.0188944 7.87672e-09 Force max component initial, final = 0.0174836 2.15566e-09 Final line search alpha, max atom move = 0.5 1.07783e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6235 | 4.6235 | 4.6235 | 0.0 | 96.97 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.08 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.1039 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015632 -2.98208 -2.98208 3.6636129 -1.8605726 2.3333453 10.518066 -2.98208 0 1015700 -2.982128 -2.982128 -0.46718382 -0.42599628 -0.37616187 -0.59939332 -2.982128 0 1015800 -2.9821285 -2.9821285 -0.028926579 0.061310264 -0.027221451 -0.12086855 -2.9821285 0 1015900 -2.9821285 -2.9821285 0.026366515 0.023026361 0.049746105 0.0063270787 -2.9821285 0 1016000 -2.9821285 -2.9821285 0.0032849595 0.0008763073 0.0036673687 0.0053112026 -2.9821285 0 1016100 -2.9821285 -2.9821285 0.0013951125 0.0019557019 0.0010815007 0.0011481348 -2.9821285 0 1016200 -2.9821285 -2.9821285 0.00053921821 -0.0010785636 0.0027477274 -5.1509219e-05 -2.9821285 0 1016300 -2.9821285 -2.9821285 -1.0492857e-05 3.7996267e-05 -1.9022769e-05 -5.045207e-05 -2.9821285 0 1016344 -2.9821285 -2.9821285 -5.1844239e-08 1.8487453e-07 -2.272631e-07 -1.1314414e-07 -2.9821285 0 Loop time of 4.73988 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98208003638 -2.98212849142 -2.98212849142 Force two-norm initial, final = 0.0155166 1.01344e-08 Force max component initial, final = 0.0144353 2.21862e-09 Final line search alpha, max atom move = 0.5 1.10931e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5961 | 4.5961 | 4.5961 | 0.0 | 96.97 Neigh | 0.0042009 | 0.0042009 | 0.0042009 | 0.0 | 0.09 Comm | 0.035903 | 0.035903 | 0.035903 | 0.0 | 0.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016344 -2.9813953 -2.9813953 2.6648094 -1.4176543 1.6678961 7.7441865 -2.9813953 0 1016400 -2.9814222 -2.9814222 0.056651821 -0.22984458 0.11622092 0.28357912 -2.9814222 0 1016500 -2.9814225 -2.9814225 0.047244962 0.060961122 0.035641178 0.045132586 -2.9814225 0 1016600 -2.9814226 -2.9814226 0.0089348546 -0.00071610992 0.017227349 0.010293324 -2.9814226 0 1016700 -2.9814226 -2.9814226 0.0002316003 0.00037976062 9.5476153e-05 0.00021956412 -2.9814226 0 1016800 -2.9814226 -2.9814226 -9.1704908e-05 -0.00025702656 -0.00058623548 0.00056814731 -2.9814226 0 1016862 -2.9814226 -2.9814226 -1.0048825e-05 -5.1557694e-06 -1.4519413e-05 -1.0471292e-05 -2.9814226 0 Loop time of 3.42768 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98139527633 -2.9814225533 -2.9814225533 Force two-norm initial, final = 0.0114365 2.60182e-08 Force max component initial, final = 0.0106309 1.99348e-08 Final line search alpha, max atom move = 1 1.99348e-08 Iterations, force evaluations = 518 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3227 | 3.3227 | 3.3227 | 0.0 | 96.94 Neigh | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 0.12 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.02 Other | | 0.07412 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016862 -2.9809506 -2.9809506 1.7697153 -0.87576299 1.0714586 5.1134503 -2.9809506 0 1016900 -2.9809618 -2.9809618 -0.22210497 -0.22952712 -0.02416338 -0.41262441 -2.9809618 0 1017000 -2.9809623 -2.9809623 -0.034609584 -0.032484127 -0.089262925 0.017918299 -2.9809623 0 1017100 -2.9809623 -2.9809623 0.0035141799 -0.0047627098 0.00092180806 0.014383442 -2.9809623 0 1017200 -2.9809623 -2.9809623 0.00065603603 0.00045055959 0.00045806047 0.001059488 -2.9809623 0 1017218 -2.9809623 -2.9809623 1.4506824e-08 3.5157014e-07 -3.8033081e-06 3.4952584e-06 -2.9809623 0 Loop time of 2.42074 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98095059169 -2.98096233936 -2.98096233936 Force two-norm initial, final = 0.00752212 2.19404e-07 Force max component initial, final = 0.00702079 4.35029e-08 Final line search alpha, max atom move = 0.5 2.17515e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3503 | 2.3503 | 2.3503 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 0.74 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Other | | 0.05202 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017218 -2.9807529 -2.9807529 0.74735369 -0.51896779 0.46026934 2.3007595 -2.9807529 0 1017300 -2.9807553 -2.9807553 -0.0099982894 -0.029571657 -0.0086912511 0.0082680396 -2.9807553 0 1017400 -2.9807553 -2.9807553 -0.00087825896 -0.0025429016 0.00017892219 -0.0002707975 -2.9807553 0 1017500 -2.9807553 -2.9807553 -1.2163207e-06 -2.1347062e-06 1.1548301e-07 -1.6297391e-06 -2.9807553 0 1017573 -2.9807553 -2.9807553 8.5982702e-10 -8.1247976e-09 5.8633668e-09 4.8409119e-09 -2.9807553 0 Loop time of 2.45178 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98075288279 -2.98075527635 -2.98075527635 Force two-norm initial, final = 0.00340927 1.42e-10 Force max component initial, final = 0.00315933 3.18878e-11 Final line search alpha, max atom move = 0.5 1.59439e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3805 | 2.3805 | 2.3805 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.02 Other | | 0.05278 | | | 2.15 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: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017573 -2.9808033 -2.9808033 -0.10100369 0.15200305 -0.030521174 -0.42449295 -2.9808033 0 1017600 -2.9808034 -2.9808034 -0.053646135 -0.018059565 -0.090481694 -0.052397146 -2.9808034 0 1017700 -2.9808034 -2.9808034 -0.00083041978 0.0013717318 -0.0025538925 -0.0013090986 -2.9808034 0 1017752 -2.9808034 -2.9808034 -1.8268011e-07 1.6171828e-05 -1.0189706e-05 -6.5301629e-06 -2.9808034 0 Loop time of 1.14007 on 1 procs for 179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98080334709 -2.98080344614 -2.98080344614 Force two-norm initial, final = 0.000645409 1.97261e-07 Force max component initial, final = 0.000582931 4.00548e-08 Final line search alpha, max atom move = 0.5 2.00274e-08 Iterations, force evaluations = 179 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086954 | 0.0086954 | 0.0086954 | 0.0 | 0.76 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Other | | 0.02463 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017752 -2.9811018 -2.9811018 -1.0864442 0.64732435 -0.61978642 -3.2868704 -2.9811018 0 1017800 -2.9811063 -2.9811063 0.16733242 0.20191507 0.18214835 0.11793384 -2.9811063 0 1017900 -2.9811066 -2.9811066 0.0098799284 0.07141254 0.014914634 -0.056687389 -2.9811066 0 1018000 -2.9811066 -2.9811066 -0.0066726171 -0.0051307953 0.00047759324 -0.015364649 -2.9811066 0 1018100 -2.9811066 -2.9811066 -0.0051772353 -0.0056608708 -0.0071695661 -0.0027012688 -2.9811066 0 1018200 -2.9811066 -2.9811066 -0.0011122685 -0.0014348471 3.9754503e-05 -0.0019417128 -2.9811066 0 1018244 -2.9811066 -2.9811066 -8.9168503e-05 -0.00014219592 -0.00018352949 5.8219897e-05 -2.9811066 0 Loop time of 3.22451 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 = -2.9811017611 -2.98110662546 -2.98110662546 Force two-norm initial, final = 0.00482769 4.28838e-07 Force max component initial, final = 0.00451363 2.52011e-07 Final line search alpha, max atom move = 1 2.52011e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1287 | 3.1287 | 3.1287 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 0.76 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.02 Other | | 0.07073 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018244 -2.9816464 -2.9816464 -1.9573411 1.0257011 -1.197078 -5.7006464 -2.9816464 0 1018300 -2.9816617 -2.9816617 -0.11345318 0.45526564 -0.32044012 -0.47518505 -2.9816617 0 1018400 -2.9816623 -2.9816623 0.017746465 0.0058347307 0.024618388 0.022786277 -2.9816623 0 1018500 -2.9816623 -2.9816623 -0.044846337 -0.041240062 -0.061940886 -0.031358064 -2.9816623 0 1018600 -2.9816623 -2.9816623 -0.0029568385 -0.0046367633 -0.00076350786 -0.0034702442 -2.9816623 0 1018700 -2.9816623 -2.9816623 0.0057974433 0.0018677023 0.0018219488 0.013702679 -2.9816623 0 1018800 -2.9816623 -2.9816623 0.0022363813 0.0036268209 0.0044645585 -0.0013822355 -2.9816623 0 1018900 -2.9816623 -2.9816623 -0.00025998703 -4.9558472e-05 -8.1931743e-05 -0.00064847088 -2.9816623 0 1018948 -2.9816623 -2.9816623 -2.6898288e-05 -3.9849879e-05 -3.7719371e-05 -3.1256142e-06 -2.9816623 0 Loop time of 4.70606 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98164640578 -2.98166230781 -2.98166230781 Force two-norm initial, final = 0.00840291 1.06221e-07 Force max component initial, final = 0.0078277 5.47097e-08 Final line search alpha, max atom move = 0.5 2.73549e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.565 | 4.565 | 4.565 | 0.0 | 97.00 Neigh | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.05 Comm | 0.035579 | 0.035579 | 0.035579 | 0.0 | 0.76 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 1018948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018948 -2.9824262 -2.9824262 -2.901596 1.3960608 -1.7855682 -8.3152805 -2.9824262 0 1019000 -2.9824572 -2.9824572 -0.17142622 0.031438537 -0.13193728 -0.41377992 -2.9824572 0 1019100 -2.982459 -2.982459 0.18653705 0.40747612 0.21264634 -0.060511316 -2.982459 0 1019200 -2.9824591 -2.9824591 -0.035058416 -0.066000911 -0.0056872367 -0.0334871 -2.9824591 0 1019300 -2.9824591 -2.9824591 -0.0028988714 0.0013939263 -0.014090458 0.0039999171 -2.9824591 0 1019400 -2.9824591 -2.9824591 -0.0030704768 -0.0040389447 -0.005505698 0.00033321244 -2.9824591 0 1019500 -2.9824591 -2.9824591 -0.00034211748 -0.00019855647 3.1615599e-05 -0.00085941158 -2.9824591 0 1019600 -2.9824591 -2.9824591 0.00017736273 0.00030440769 0.00021419325 1.3487246e-05 -2.9824591 0 1019653 -2.9824591 -2.9824591 9.6167376e-07 -2.9859396e-06 2.4605075e-06 3.4104533e-06 -2.9824591 0 Loop time of 4.68582 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98242619617 -2.98245911074 -2.98245911074 Force two-norm initial, final = 0.0122225 9.76068e-09 Force max component initial, final = 0.0114163 4.68241e-09 Final line search alpha, max atom move = 0.5 2.3412e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5453 | 4.5453 | 4.5453 | 0.0 | 97.00 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.04 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 0.76 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1022 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 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 : 1019653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019653 -2.9834218 -2.9834218 -3.5906425 1.9014959 -2.3014837 -10.37194 -2.9834218 0 1019700 -2.9834699 -2.9834699 -0.43602072 0.23188862 -0.69013588 -0.84981491 -2.9834699 0 1019800 -2.9834738 -2.9834738 -0.0025021588 0.22351034 -0.01111715 -0.21989966 -2.9834738 0 1019900 -2.9834742 -2.9834742 0.060189327 0.050637396 0.13897111 -0.009040523 -2.9834742 0 1020000 -2.9834743 -2.9834743 0.021742929 0.013666819 0.02908371 0.02247826 -2.9834743 0 1020100 -2.9834743 -2.9834743 -0.030050293 -0.0422143 -0.019013145 -0.028923435 -2.9834743 0 1020200 -2.9834743 -2.9834743 0.003345086 0.0075159236 -0.0053223373 0.0078416716 -2.9834743 0 1020300 -2.9834743 -2.9834743 -0.00018223291 -0.0021402748 0.0050659835 -0.0034724075 -2.9834743 0 1020400 -2.9834743 -2.9834743 0.00016026305 0.00027853805 -0.00015044186 0.00035269296 -2.9834743 0 1020500 -2.9834743 -2.9834743 -4.0653067e-06 2.5875183e-05 -1.6604615e-05 -2.1466488e-05 -2.9834743 0 1020543 -2.9834743 -2.9834743 -6.0591503e-05 -8.8879088e-05 -4.8357816e-06 -8.8059639e-05 -2.9834743 0 Loop time of 5.89417 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 = -2.98342180217 -2.98347429355 -2.98347429355 Force two-norm initial, final = 0.0153072 1.74612e-07 Force max component initial, final = 0.014237 1.21961e-07 Final line search alpha, max atom move = 1 1.21961e-07 Iterations, force evaluations = 890 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7165 | 5.7165 | 5.7165 | 0.0 | 96.98 Neigh | 0.0042229 | 0.0042229 | 0.0042229 | 0.0 | 0.07 Comm | 0.044522 | 0.044522 | 0.044522 | 0.0 | 0.76 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.02 Other | | 0.1278 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020543 -2.9845917 -2.9845917 -4.152552 2.2925068 -2.8271306 -11.923032 -2.9845917 0 1020600 -2.9846615 -2.9846615 0.16984477 0.070566042 0.60391239 -0.16494412 -2.9846615 0 1020700 -2.9846626 -2.9846626 0.0087200846 0.0038021903 0.0071595689 0.015198495 -2.9846626 0 1020800 -2.9846626 -2.9846626 0.00079604644 -0.0031821997 0.0059399995 -0.00036966048 -2.9846626 0 1020898 -2.9846626 -2.9846626 2.4814712e-07 9.2349373e-07 2.3501499e-07 -4.1406738e-07 -2.9846626 0 Loop time of 2.32231 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98459172421 -2.98466260521 -2.98466260521 Force two-norm initial, final = 0.017679 1.85061e-08 Force max component initial, final = 0.016362 4.29066e-09 Final line search alpha, max atom move = 0.5 2.14533e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.249 | 2.249 | 2.249 | 0.0 | 96.84 Neigh | 0.0042253 | 0.0042253 | 0.0042253 | 0.0 | 0.18 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.77 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Other | | 0.05075 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020898 -2.9858597 -2.9858597 -4.4724405 2.7378168 -3.3906026 -12.764536 -2.9858597 0 1020900 -2.9858646 -2.9858646 -1.6337818 -2.6788785 -2.0948168 -0.12765009 -2.9858646 0 1021000 -2.9859389 -2.9859389 -0.31967765 -0.52022757 0.21424137 -0.65304674 -2.9859389 0 1021100 -2.9859412 -2.9859412 0.18414199 0.20323762 0.19392183 0.15526652 -2.9859412 0 1021200 -2.9859413 -2.9859413 0.037429503 0.020527213 0.040386631 0.051374665 -2.9859413 0 1021300 -2.9859413 -2.9859413 -0.0039052552 -0.006813496 0.00032341261 -0.0052256822 -2.9859413 0 1021400 -2.9859413 -2.9859413 -0.0028569807 -0.0075039313 -0.0035672091 0.0025001982 -2.9859413 0 1021500 -2.9859413 -2.9859413 -0.0021468594 0.0031928234 -0.0061847714 -0.0034486302 -2.9859413 0 1021600 -2.9859413 -2.9859413 -0.002321991 -0.0024242234 -0.0024514292 -0.0020903204 -2.9859413 0 1021700 -2.9859413 -2.9859413 8.6726891e-06 1.3708148e-05 -6.0683019e-05 7.2992938e-05 -2.9859413 0 1021800 -2.9859413 -2.9859413 5.3203133e-05 4.1670385e-05 4.6395196e-05 7.1543818e-05 -2.9859413 0 1021900 -2.9859413 -2.9859413 -2.7455768e-06 -2.0761076e-06 -3.564897e-06 -2.5957258e-06 -2.9859413 0 1021955 -2.9859413 -2.9859413 1.8632312e-10 -8.1935423e-09 1.0246547e-08 -1.4940353e-09 -2.9859413 0 Loop time of 7.06252 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9858597308 -2.98594133704 -2.98594133704 Force two-norm initial, final = 0.0191073 3.00736e-10 Force max component initial, final = 0.0175117 6.45067e-11 Final line search alpha, max atom move = 0.5 3.22533e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8504 | 6.8504 | 6.8504 | 0.0 | 97.00 Neigh | 0.004102 | 0.004102 | 0.004102 | 0.0 | 0.06 Comm | 0.053463 | 0.053463 | 0.053463 | 0.0 | 0.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.02 Other | | 0.1532 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021955 -2.9870916 -2.9870916 -4.1924461 3.1511379 -3.6607568 -12.067719 -2.9870916 0 1022000 -2.9871598 -2.9871598 0.20751857 0.21914779 -1.0493048 1.4527127 -2.9871598 0 1022100 -2.9871656 -2.9871656 -0.036711334 -0.30584955 0.30485207 -0.10913652 -2.9871656 0 1022200 -2.987166 -2.987166 -0.0029748625 0.0510933 -0.019215065 -0.040802822 -2.987166 0 1022300 -2.987166 -2.987166 0.00061680004 -0.016498243 -0.023629591 0.041978234 -2.987166 0 1022400 -2.987166 -2.987166 0.0011794019 0.00033840748 0.00016258203 0.0030372163 -2.987166 0 1022500 -2.987166 -2.987166 6.4545194e-05 8.4603814e-05 9.5001282e-05 1.4030487e-05 -2.987166 0 1022600 -2.987166 -2.987166 -1.0385561e-05 1.3786629e-05 8.9184841e-06 -5.3861796e-05 -2.987166 0 1022661 -2.987166 -2.987166 -4.1244564e-08 -3.1931667e-07 2.4805972e-07 -5.2476743e-08 -2.987166 0 Loop time of 4.75247 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98709161569 -2.9871659871 -2.9871659871 Force two-norm initial, final = 0.0184003 1.85466e-09 Force max component initial, final = 0.0165506 4.37735e-10 Final line search alpha, max atom move = 0.5 2.18868e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6103 | 4.6103 | 4.6103 | 0.0 | 97.01 Neigh | 0.0044501 | 0.0044501 | 0.0044501 | 0.0 | 0.09 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 0.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.1018 | | | 2.14 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: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022661 -2.9880711 -2.9880711 -3.2237705 3.5250639 -3.8290391 -9.3673362 -2.9880711 0 1022700 -2.9881138 -2.9881138 -0.40578027 -0.34990134 -0.37389925 -0.49354021 -2.9881138 0 1022800 -2.9881173 -2.9881173 -0.024772159 0.0045652726 -0.0020346146 -0.076847136 -2.9881173 0 1022900 -2.9881173 -2.9881173 0.011363057 0.0096964505 0.010143148 0.014249572 -2.9881173 0 1023000 -2.9881173 -2.9881173 -0.00015379054 -0.00023565618 -0.00025034754 2.4632097e-05 -2.9881173 0 1023037 -2.9881173 -2.9881173 -2.528642e-05 8.6375079e-05 -0.00012067782 -4.1556523e-05 -2.9881173 0 Loop time of 2.49736 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98807106922 -2.988117296 -2.988117296 Force two-norm initial, final = 0.0151264 2.23277e-07 Force max component initial, final = 0.0128435 1.65449e-07 Final line search alpha, max atom move = 1 1.65449e-07 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4202 | 2.4202 | 2.4202 | 0.0 | 96.91 Neigh | 0.0036018 | 0.0036018 | 0.0036018 | 0.0 | 0.14 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 0.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Other | | 0.05408 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023037 -2.9885246 -2.9885246 -1.4232793 3.7115375 -3.7040037 -4.2773718 -2.9885246 0 1023100 -2.9885345 -2.9885345 0.34024475 0.16199904 0.38499271 0.4737425 -2.9885345 0 1023200 -2.9885348 -2.9885348 0.010376416 0.013213511 -0.0063874452 0.024303182 -2.9885348 0 1023300 -2.9885348 -2.9885348 -0.00053937552 0.0021269526 -0.0046698358 0.00092475668 -2.9885348 0 1023400 -2.9885348 -2.9885348 -0.0012217803 -0.00092923302 -0.0028735067 0.0001373989 -2.9885348 0 1023500 -2.9885348 -2.9885348 -0.0014918015 -0.00084439066 -0.0021231063 -0.0015079076 -2.9885348 0 1023600 -2.9885348 -2.9885348 -0.0004816441 -0.00068668751 -0.0002775702 -0.00048067459 -2.9885348 0 1023700 -2.9885348 -2.9885348 -5.0016693e-05 -6.9590047e-05 2.9260561e-05 -0.00010972059 -2.9885348 0 1023753 -2.9885348 -2.9885348 -7.107733e-08 -7.8597283e-08 -3.1027995e-08 -1.0360671e-07 -2.9885348 0 Loop time of 4.71427 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98852461963 -2.9885347849 -2.9885347849 Force two-norm initial, final = 0.00942224 2.87236e-09 Force max component initial, final = 0.00586343 6.06854e-10 Final line search alpha, max atom move = 0.5 3.03427e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5754 | 4.5754 | 4.5754 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023753 -2.9881992 -2.9881992 1.2535068 3.7199423 -3.1781752 3.2187533 -2.9881992 0 1023800 -2.9882047 -2.9882047 0.022542494 0.1414153 -0.084935332 0.011147515 -2.9882047 0 1023900 -2.9882048 -2.9882048 -0.0055571559 -0.004471005 -0.0041154136 -0.0080850491 -2.9882048 0 1024000 -2.9882048 -2.9882048 0.00027539189 -0.00076068725 0.0012169522 0.00036991071 -2.9882048 0 1024100 -2.9882048 -2.9882048 9.8637111e-05 0.00014322754 -3.6706974e-05 0.00018939077 -2.9882048 0 1024113 -2.9882048 -2.9882048 -3.9859919e-08 2.1377627e-07 -4.6722941e-07 1.3387338e-07 -2.9882048 0 Loop time of 2.4598 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9881992498 -2.9882048282 -2.9882048282 Force two-norm initial, final = 0.00812349 5.86871e-08 Force max component initial, final = 0.00509885 1.40058e-08 Final line search alpha, max atom move = 0.5 7.00288e-09 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3876 | 2.3876 | 2.3876 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 0.74 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Other | | 0.05348 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024113 -2.9870242 -2.9870242 4.3148657 3.3713125 -2.3395123 11.912797 -2.9870242 0 1024200 -2.9870863 -2.9870863 -0.18494411 -0.20633711 0.13866664 -0.48716186 -2.9870863 0 1024300 -2.9870883 -2.9870883 -0.10096286 0.10940973 -0.08773178 -0.32456652 -2.9870883 0 1024400 -2.9870884 -2.9870884 -0.014489915 -0.013066623 0.037817307 -0.06822043 -2.9870884 0 1024500 -2.9870884 -2.9870884 0.0041319129 0.0051865332 0.0047457361 0.0024634693 -2.9870884 0 1024590 -2.9870884 -2.9870884 0.00032861472 0.00017995688 0.00021560623 0.00059028105 -2.9870884 0 Loop time of 3.20073 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98702419842 -2.9870884198 -2.9870884198 Force two-norm initial, final = 0.0178679 1.13163e-06 Force max component initial, final = 0.0163298 8.09097e-07 Final line search alpha, max atom move = 1 8.09097e-07 Iterations, force evaluations = 477 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1027 | 3.1027 | 3.1027 | 0.0 | 96.94 Neigh | 0.0038588 | 0.0038588 | 0.0038588 | 0.0 | 0.12 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.76 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.02 Other | | 0.06914 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024590 -2.9851903 -2.9851903 6.9278883 2.5484672 -1.4162072 19.651405 -2.9851903 0 1024600 -2.9853215 -2.9853215 2.9426186 3.0633705 4.4193046 1.3451806 -2.9853215 0 1024700 -2.9853527 -2.9853527 -0.12840407 -0.36568809 -0.30480959 0.28528549 -2.9853527 0 1024800 -2.9853536 -2.9853536 0.0370127 -0.021733422 0.014089277 0.11868225 -2.9853536 0 1024900 -2.9853538 -2.9853538 0.12157822 0.06320906 0.089385221 0.21214037 -2.9853538 0 1025000 -2.9853539 -2.9853539 0.022826186 0.017506509 0.023174068 0.02779798 -2.9853539 0 1025100 -2.9853539 -2.9853539 -0.00051950451 -0.00025987234 -0.00062874017 -0.00066990103 -2.9853539 0 1025200 -2.9853539 -2.9853539 3.7238838e-07 -7.0361946e-06 5.144525e-06 3.0088348e-06 -2.9853539 0 1025300 -2.9853539 -2.9853539 1.5655456e-06 2.9041786e-06 5.9846929e-07 1.1939888e-06 -2.9853539 0 1025400 -2.9853539 -2.9853539 1.4744191e-07 -3.044446e-07 5.8976549e-07 1.5700485e-07 -2.9853539 0 1025500 -2.9853539 -2.9853539 5.9239005e-10 1.1397601e-09 -8.9000698e-11 7.2641071e-10 -2.9853539 0 1025521 -2.9853539 -2.9853539 2.3186281e-11 -7.3307751e-12 9.6218103e-11 -1.9328486e-11 -2.9853539 0 Loop time of 6.25969 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98519027773 -2.98535385897 -2.98535385897 Force two-norm initial, final = 0.0282464 2.11243e-13 Force max component initial, final = 0.0269445 1.31985e-13 Final line search alpha, max atom move = 0.5 6.59924e-14 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0658 | 6.0658 | 6.0658 | 0.0 | 96.90 Neigh | 0.0090942 | 0.0090942 | 0.0090942 | 0.0 | 0.15 Comm | 0.047313 | 0.047313 | 0.047313 | 0.0 | 0.76 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.02 Other | | 0.1362 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025521 -2.9830245 -2.9830245 8.4301529 1.4637068 -0.66534684 24.492099 -2.9830245 0 1025600 -2.9832643 -2.9832643 -0.17851341 -0.25186025 -0.48336971 0.19968972 -2.9832643 0 1025700 -2.983267 -2.983267 -0.086167059 0.16128686 -0.26449759 -0.15529045 -2.983267 0 1025800 -2.9832686 -2.9832686 -0.063530627 -0.18241433 0.020754403 -0.028931951 -2.9832686 0 1025900 -2.9832697 -2.9832697 -0.10491402 -0.15854091 -0.16968015 0.013479015 -2.9832697 0 1026000 -2.9832699 -2.9832699 0.010253107 0.0078959737 0.0079172344 0.014946113 -2.9832699 0 1026100 -2.9832699 -2.9832699 -0.0010914704 0.00061656692 0.00096027712 -0.0048512552 -2.9832699 0 1026200 -2.9832699 -2.9832699 -6.533347e-05 -0.00015920695 -0.00019028612 0.00015349267 -2.9832699 0 1026227 -2.9832699 -2.9832699 -1.9933827e-08 8.8434448e-06 -7.9500534e-06 -9.531929e-07 -2.9832699 0 Loop time of 4.6694 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98302451988 -2.98326989319 -2.98326989319 Force two-norm initial, final = 0.034924 3.66208e-08 Force max component initial, final = 0.0335953 1.21378e-08 Final line search alpha, max atom move = 0.5 6.06889e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5255 | 4.5255 | 4.5255 | 0.0 | 96.92 Neigh | 0.006295 | 0.006295 | 0.006295 | 0.0 | 0.13 Comm | 0.035537 | 0.035537 | 0.035537 | 0.0 | 0.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.02 Other | | 0.1011 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026227 -2.980813 -2.980813 8.9766468 0.48092602 -0.12748744 26.576502 -2.980813 0 1026300 -2.981083 -2.981083 0.037706988 0.94350554 -1.7063406 0.87595597 -2.981083 0 1026400 -2.9810897 -2.9810897 -0.17115391 -0.32074054 -0.061893214 -0.13082798 -2.9810897 0 1026500 -2.9810913 -2.9810913 -0.029252069 0.10555923 -0.01005434 -0.1832611 -2.9810913 0 1026600 -2.9810918 -2.9810918 0.1179314 0.13595511 0.13329501 0.084544059 -2.9810918 0 1026700 -2.9810919 -2.9810919 0.0010438445 0.0021589023 0.0014887826 -0.00051615142 -2.9810919 0 1026800 -2.9810919 -2.9810919 0.0006859288 0.0010215028 0.00084647092 0.00018981268 -2.9810919 0 1026836 -2.9810919 -2.9810919 1.8716891e-05 3.1963081e-05 4.1292676e-05 -1.7105084e-05 -2.9810919 0 Loop time of 4.12671 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.980812978 -2.98109189893 -2.98109189893 Force two-norm initial, final = 0.0378063 1.06091e-07 Force max component initial, final = 0.0364729 5.66976e-08 Final line search alpha, max atom move = 1 5.66976e-08 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9969 | 3.9969 | 3.9969 | 0.0 | 96.85 Neigh | 0.0077324 | 0.0077324 | 0.0077324 | 0.0 | 0.19 Comm | 0.03135 | 0.03135 | 0.03135 | 0.0 | 0.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.01 Other | | 0.08996 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 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 : 1026836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026836 -2.9787269 -2.9787269 8.6689121 -0.498249 0.1164072 26.388578 -2.9787269 0 1026900 -2.9789907 -2.9789907 -0.8264208 -1.3370988 -0.73485396 -0.40730968 -2.9789907 0 1027000 -2.9789948 -2.9789948 0.10412923 0.11376337 0.22448089 -0.025856568 -2.9789948 0 1027100 -2.9789954 -2.9789954 0.10123342 -0.096233012 0.13393108 0.26600218 -2.9789954 0 1027200 -2.9789957 -2.9789957 -0.043404031 -0.006261354 -0.075232389 -0.04871835 -2.9789957 0 1027300 -2.9789957 -2.9789957 -0.022210872 -0.0048330159 -0.034323014 -0.027476587 -2.9789957 0 1027400 -2.9789957 -2.9789957 -0.0015580141 -0.00079139792 -0.001923348 -0.0019592963 -2.9789957 0 1027500 -2.9789957 -2.9789957 -1.4198477e-05 -1.0413636e-05 -1.4328237e-05 -1.7853558e-05 -2.9789957 0 Loop time of 4.33331 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97872688401 -2.97899573007 -2.97899573007 Force two-norm initial, final = 0.0375135 3.48463e-08 Force max component initial, final = 0.036235 2.45139e-08 Final line search alpha, max atom move = 1 2.45139e-08 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2012 | 4.2012 | 4.2012 | 0.0 | 96.95 Neigh | 0.0050671 | 0.0050671 | 0.0050671 | 0.0 | 0.12 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 0.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.02 Other | | 0.09365 | | | 2.16 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: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027500 -2.9768528 -2.9768528 8.0074219 -0.88709584 0.27286126 24.6365 -2.9768528 0 1027600 -2.9770841 -2.9770841 0.37790971 0.17234507 0.39463732 0.56674675 -2.9770841 0 1027700 -2.9770845 -2.9770845 0.053487625 0.099015894 0.1176918 -0.056244822 -2.9770845 0 1027800 -2.9770845 -2.9770845 0.0009166262 0.0073015755 -0.0064864671 0.0019347702 -2.9770845 0 1027900 -2.9770846 -2.9770846 0.00098263658 0.0010535465 0.00092381541 0.00097054783 -2.9770846 0 1028000 -2.9770846 -2.9770846 4.3962876e-06 1.3233742e-06 -0.00098234825 0.00099421373 -2.9770846 0 1028100 -2.9770846 -2.9770846 -5.3237431e-06 -5.8206606e-06 -5.7471644e-07 -9.5758522e-06 -2.9770846 0 1028200 -2.9770846 -2.9770846 3.2728142e-07 4.3609708e-07 4.3578685e-07 1.0996034e-07 -2.9770846 0 1028206 -2.9770846 -2.9770846 -1.0332692e-10 -1.1684942e-08 8.2063385e-09 3.168623e-09 -2.9770846 0 Loop time of 4.71595 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97685281133 -2.977084559 -2.977084559 Force two-norm initial, final = 0.0350226 1.99894e-10 Force max component initial, final = 0.0338482 4.09059e-11 Final line search alpha, max atom move = 0.5 2.04529e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5717 | 4.5717 | 4.5717 | 0.0 | 96.94 Neigh | 0.0050981 | 0.0050981 | 0.0050981 | 0.0 | 0.11 Comm | 0.036024 | 0.036024 | 0.036024 | 0.0 | 0.76 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028206 -2.9775993 -2.9775993 -1.9638377 -0.44499737 0.5993176 -6.0458332 -2.9775993 0 1028300 -2.9776159 -2.9776159 -0.056608242 -0.02443829 -0.03780979 -0.10757665 -2.9776159 0 1028400 -2.9776159 -2.9776159 0.0082550325 0.026536613 0.016099226 -0.017870741 -2.9776159 0 1028500 -2.9776159 -2.9776159 0.0049065389 0.0041702953 0.00023774064 0.010311581 -2.9776159 0 1028600 -2.9776159 -2.9776159 -0.00023943233 -0.00021290919 -0.00025743474 -0.00024795307 -2.9776159 0 1028700 -2.9776159 -2.9776159 9.6107858e-05 -4.0245641e-05 0.00026387435 6.4694869e-05 -2.9776159 0 1028800 -2.9776159 -2.9776159 -3.1772e-07 -1.2826932e-06 -1.9462179e-06 2.2757511e-06 -2.9776159 0 1028900 -2.9776159 -2.9776159 -6.1954335e-10 4.6413345e-09 -5.2276588e-09 -1.2723058e-09 -2.9776159 0 1028909 -2.9776159 -2.9776159 1.0276538e-10 -5.2865152e-10 -8.0198536e-10 1.638933e-09 -2.9776159 0 Loop time of 4.57572 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97759927389 -2.97761591725 -2.97761591725 Force two-norm initial, final = 0.00864911 4.33166e-12 Force max component initial, final = 0.00831085 2.25296e-12 Final line search alpha, max atom move = 0.5 1.12648e-12 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.438 | 4.438 | 4.438 | 0.0 | 96.99 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.05 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.09964 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 1028909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028909 -2.975757 -2.975757 7.0648798 -1.0972447 0.5411295 21.750755 -2.975757 0 1029000 -2.9759385 -2.9759385 -0.57090257 -0.46850996 0.27290504 -1.5171028 -2.9759385 0 1029100 -2.9759392 -2.9759392 0.0072875588 -0.12352714 0.046963432 0.098426388 -2.9759392 0 1029200 -2.9759393 -2.9759393 0.0010687998 0.008555364 -0.0020534761 -0.0032954885 -2.9759393 0 1029300 -2.9759393 -2.9759393 -2.0388037e-05 -1.184123e-05 -1.5096599e-05 -3.422628e-05 -2.9759393 0 1029400 -2.9759393 -2.9759393 -1.2289521e-05 -3.3038839e-05 -6.2347856e-06 2.4050621e-06 -2.9759393 0 1029500 -2.9759393 -2.9759393 -1.8816422e-09 -1.7177279e-08 -1.6122697e-09 1.3144622e-08 -2.9759393 0 1029600 -2.9759393 -2.9759393 7.1289765e-09 3.1939794e-09 9.6699957e-09 8.5229544e-09 -2.9759393 0 1029655 -2.9759393 -2.9759393 -3.589241e-11 -5.2402852e-11 -2.3724105e-11 -3.1550272e-11 -2.9759393 0 Loop time of 4.84863 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 = -2.97575698918 -2.97593926684 -2.97593926684 Force two-norm initial, final = 0.0309427 1.12049e-13 Force max component initial, final = 0.0298949 7.20644e-14 Final line search alpha, max atom move = 1 7.20644e-14 Iterations, force evaluations = 746 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6988 | 4.6988 | 4.6988 | 0.0 | 96.91 Neigh | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 0.12 Comm | 0.037085 | 0.037085 | 0.037085 | 0.0 | 0.76 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.02 Other | | 0.1057 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029655 -2.9743638 -2.9743638 6.0303854 -1.2691143 0.51101061 18.84926 -2.9743638 0 1029700 -2.974497 -2.974497 -0.32628561 -0.52697269 -0.48230118 0.030417055 -2.974497 0 1029800 -2.9745007 -2.9745007 0.24711506 0.31036061 0.21961839 0.21136617 -2.9745007 0 1029900 -2.9745012 -2.9745012 0.0067018632 -0.17713893 0.096566583 0.10067794 -2.9745012 0 1030000 -2.9745014 -2.9745014 -0.11386506 -0.12757303 -0.14071101 -0.073311134 -2.9745014 0 1030100 -2.9745014 -2.9745014 -0.00024543776 0.0022165629 -0.0022142446 -0.00073863162 -2.9745014 0 1030200 -2.9745014 -2.9745014 -0.001473176 -0.0028844085 0.0010248264 -0.0025599458 -2.9745014 0 1030300 -2.9745014 -2.9745014 -0.00042085069 -0.0010557299 0.00042212089 -0.00062894308 -2.9745014 0 1030362 -2.9745014 -2.9745014 -2.1425529e-07 -2.3668664e-07 -7.3772949e-07 3.3165025e-07 -2.9745014 0 Loop time of 4.77315 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97436383391 -2.97450141015 -2.97450141015 Force two-norm initial, final = 0.0268345 4.19599e-08 Force max component initial, final = 0.0259196 8.53938e-09 Final line search alpha, max atom move = 0.5 4.26969e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6267 | 4.6267 | 4.6267 | 0.0 | 96.93 Neigh | 0.0068169 | 0.0068169 | 0.0068169 | 0.0 | 0.14 Comm | 0.035987 | 0.035987 | 0.035987 | 0.0 | 0.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.1028 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030362 -2.9732105 -2.9732105 4.9621618 -1.2982819 0.44151352 15.743254 -2.9732105 0 1030400 -2.973297 -2.973297 -1.468667 -1.6538248 -2.5474584 -0.20471758 -2.973297 0 1030500 -2.9733072 -2.9733072 0.15530307 -0.1216948 0.47146542 0.11613858 -2.9733072 0 1030600 -2.9733074 -2.9733074 0.0015053192 -0.044995719 0.059849206 -0.01033753 -2.9733074 0 1030700 -2.9733074 -2.9733074 -0.012663404 -0.021796626 0.0040383071 -0.020231893 -2.9733074 0 1030800 -2.9733074 -2.9733074 0.0049207168 0.0049694113 0.0049508136 0.0048419255 -2.9733074 0 1030900 -2.9733074 -2.9733074 0.0068227086 0.0070735638 0.0071278301 0.0062667319 -2.9733074 0 1031000 -2.9733074 -2.9733074 0.0011771251 0.001615424 0.0016104182 0.00030553294 -2.9733074 0 1031071 -2.9733074 -2.9733074 -1.8910874e-07 -1.3327895e-05 7.6053762e-06 5.1551929e-06 -2.9733074 0 Loop time of 4.63718 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97321054126 -2.97330744927 -2.97330744927 Force two-norm initial, final = 0.0224331 2.1909e-07 Force max component initial, final = 0.0216578 4.84314e-08 Final line search alpha, max atom move = 0.5 2.42157e-08 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4935 | 4.4935 | 4.4935 | 0.0 | 96.90 Neigh | 0.0063984 | 0.0063984 | 0.0063984 | 0.0 | 0.14 Comm | 0.035503 | 0.035503 | 0.035503 | 0.0 | 0.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031071 -2.9722896 -2.9722896 3.9633434 -1.1026184 0.36287739 12.629771 -2.9722896 0 1031100 -2.9723471 -2.9723471 0.33103862 -0.16737753 -0.48773994 1.6482333 -2.9723471 0 1031200 -2.9723521 -2.9723521 -0.26104172 -0.030563941 -0.20554172 -0.5470195 -2.9723521 0 1031300 -2.9723526 -2.9723526 0.058746654 0.086068796 0.070437198 0.019733969 -2.9723526 0 1031400 -2.9723527 -2.9723527 -0.0099870222 -0.05236831 0.0055582063 0.016849037 -2.9723527 0 1031500 -2.9723527 -2.9723527 0.005056629 0.017068249 0.012164293 -0.014062655 -2.9723527 0 1031600 -2.9723527 -2.9723527 -0.0053494344 -0.0094945203 -0.00781079 0.0012570072 -2.9723527 0 1031700 -2.9723527 -2.9723527 0.00042304163 0.00048372267 0.0004731476 0.00031225462 -2.9723527 0 1031800 -2.9723527 -2.9723527 -1.7829124e-05 4.3468627e-05 -4.0135194e-05 -5.6820805e-05 -2.9723527 0 1031900 -2.9723527 -2.9723527 -2.4082516e-07 -6.6369197e-06 2.2978271e-06 3.6166171e-06 -2.9723527 0 1032000 -2.9723527 -2.9723527 -1.1207253e-08 4.530957e-08 -3.6687065e-08 -4.2244264e-08 -2.9723527 0 1032100 -2.9723527 -2.9723527 -1.2458482e-10 -6.3742036e-10 4.897263e-11 2.1469328e-10 -2.9723527 0 1032187 -2.9723527 -2.9723527 -2.4924152e-10 -1.8652429e-10 -1.2860934e-10 -4.3259093e-10 -2.9723527 0 Loop time of 7.39421 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97228955276 -2.97235266717 -2.97235266717 Force two-norm initial, final = 0.0180007 6.91257e-13 Force max component initial, final = 0.017381 5.9533e-13 Final line search alpha, max atom move = 1 5.9533e-13 Iterations, force evaluations = 1116 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1716 | 7.1716 | 7.1716 | 0.0 | 96.99 Neigh | 0.0042453 | 0.0042453 | 0.0042453 | 0.0 | 0.06 Comm | 0.055905 | 0.055905 | 0.055905 | 0.0 | 0.76 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.02 Other | | 0.1611 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032187 -2.9715938 -2.9715938 2.9420743 -0.94062451 0.27201423 9.4948333 -2.9715938 0 1032200 -2.9716244 -2.9716244 -0.30341345 -1.6044452 -0.42888226 1.1230871 -2.9716244 0 1032300 -2.9716303 -2.9716303 -0.13398961 -0.061697463 -0.072509611 -0.26776175 -2.9716303 0 1032400 -2.9716303 -2.9716303 0.0061636468 0.01808831 0.0068591194 -0.0064564888 -2.9716303 0 1032500 -2.9716303 -2.9716303 5.7215428e-05 -5.6920708e-05 -2.0118889e-07 0.00022876818 -2.9716303 0 1032540 -2.9716303 -2.9716303 1.0522959e-05 -8.6879452e-07 -2.2374403e-05 5.4812075e-05 -2.9716303 0 Loop time of 2.33096 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97159383516 -2.97163032335 -2.97163032335 Force two-norm initial, final = 0.0135495 1.10276e-07 Force max component initial, final = 0.0130707 7.54551e-08 Final line search alpha, max atom move = 0.5 3.77275e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2571 | 2.2571 | 2.2571 | 0.0 | 96.83 Neigh | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 0.15 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 0.77 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.05191 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032540 -2.971114 -2.971114 2.0171149 -0.69356311 0.18365784 6.5612499 -2.971114 0 1032600 -2.971131 -2.971131 -0.28921198 -0.52778094 -0.355508 0.015653 -2.971131 0 1032700 -2.9711315 -2.9711315 0.017750055 -0.024760884 -0.01963097 0.09764202 -2.9711315 0 1032800 -2.9711315 -2.9711315 0.011888051 0.012695641 0.013278925 0.0096895873 -2.9711315 0 1032900 -2.9711315 -2.9711315 -0.0024498069 -0.0091229539 -0.0070405672 0.0088141003 -2.9711315 0 1033000 -2.9711315 -2.9711315 -0.0018476923 -0.0020455548 -0.001648489 -0.0018490332 -2.9711315 0 1033043 -2.9711315 -2.9711315 0.00015078989 -2.1184166e-05 7.0989217e-05 0.00040256463 -2.9711315 0 Loop time of 3.33514 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97111399788 -2.97113154732 -2.97113154732 Force two-norm initial, final = 0.00936547 5.77813e-07 Force max component initial, final = 0.00903439 5.54304e-07 Final line search alpha, max atom move = 1 5.54304e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2346 | 3.2346 | 3.2346 | 0.0 | 96.98 Neigh | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.05 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 0.76 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.02 Other | | 0.07293 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033043 -2.970846 -2.970846 1.2365758 -0.23486342 0.1494395 3.7951513 -2.970846 0 1033100 -2.9708514 -2.9708514 0.0013585994 -0.2652117 0.1808027 0.088484792 -2.9708514 0 1033200 -2.9708517 -2.9708517 0.013851479 0.013866587 0.062147998 -0.034460149 -2.9708517 0 1033300 -2.9708517 -2.9708517 -0.0016631949 0.0022388819 -0.01767168 0.010443213 -2.9708517 0 1033400 -2.9708517 -2.9708517 -0.003305421 -0.0058618744 -0.0011419218 -0.0029124669 -2.9708517 0 1033500 -2.9708517 -2.9708517 0.0017765406 0.0098444046 -0.0064667571 0.0019519743 -2.9708517 0 1033600 -2.9708517 -2.9708517 5.0148808e-05 0.0012969501 -0.0011972268 5.072307e-05 -2.9708517 0 1033652 -2.9708517 -2.9708517 -0.00025046084 0.00021120896 -0.00076734038 -0.00019525112 -2.9708517 0 Loop time of 4.10937 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97084596111 -2.97085171471 -2.97085171471 Force two-norm initial, final = 0.00539205 1.13288e-06 Force max component initial, final = 0.0052265 1.05684e-06 Final line search alpha, max atom move = 1 1.05684e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9894 | 3.9894 | 3.9894 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030612 | 0.030612 | 0.030612 | 0.0 | 0.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.02 Other | | 0.08859 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033652 -2.9707851 -2.9707851 0.28927797 -0.035190152 0.0041402352 0.89888383 -2.9707851 0 1033700 -2.9707854 -2.9707854 0.048037427 0.075281958 0.04193905 0.026891272 -2.9707854 0 1033800 -2.9707854 -2.9707854 -0.0034757742 -0.020722363 -0.0034962073 0.013791248 -2.9707854 0 1033900 -2.9707854 -2.9707854 -0.0015171912 0.00062462584 -0.0014816529 -0.0036945464 -2.9707854 0 1034000 -2.9707854 -2.9707854 0.001251438 0.0010474126 0.0017783755 0.00092852587 -2.9707854 0 1034100 -2.9707854 -2.9707854 4.4032779e-05 -4.3760193e-05 0.00021320815 -3.734962e-05 -2.9707854 0 1034200 -2.9707854 -2.9707854 7.4487093e-06 -9.9325325e-06 2.696957e-05 5.3090902e-06 -2.9707854 0 1034212 -2.9707854 -2.9707854 2.4677191e-05 5.6954456e-05 5.580577e-05 -3.8728653e-05 -2.9707854 0 Loop time of 3.58053 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97078509224 -2.9707854243 -2.9707854243 Force two-norm initial, final = 0.00127517 1.27461e-07 Force max component initial, final = 0.00123802 7.84446e-08 Final line search alpha, max atom move = 1 7.84446e-08 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4744 | 3.4744 | 3.4744 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 0.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.02 Other | | 0.07787 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034212 -2.9709301 -2.9709301 -0.57735389 0.18471551 -0.0098605777 -1.9069166 -2.9709301 0 1034300 -2.9709316 -2.9709316 -0.058295121 -0.062459773 -0.086382583 -0.026043007 -2.9709316 0 1034400 -2.9709316 -2.9709316 -1.3887165e-05 -0.0010713253 0.0042064485 -0.0031767847 -2.9709316 0 1034500 -2.9709316 -2.9709316 0.0052913144 0.0026921554 0.0063157193 0.0068660684 -2.9709316 0 1034565 -2.9709316 -2.9709316 3.0508511e-06 -7.3747073e-05 3.9479954e-05 4.3419672e-05 -2.9709316 0 Loop time of 2.31468 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9709301382 -2.97093162615 -2.97093162615 Force two-norm initial, final = 0.00271334 1.63826e-07 Force max component initial, final = 0.00262644 1.01568e-07 Final line search alpha, max atom move = 0.5 5.07841e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2464 | 2.2464 | 2.2464 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.76 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Other | | 0.05042 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034565 -2.9712841 -2.9712841 -1.4097055 0.42511506 -0.13654298 -4.5176885 -2.9712841 0 1034600 -2.9712923 -2.9712923 -0.066127172 0.022157592 0.021885534 -0.24242464 -2.9712923 0 1034700 -2.9712929 -2.9712929 -0.018886489 -0.029423743 -0.0021467939 -0.02508893 -2.9712929 0 1034800 -2.971293 -2.971293 0.00071858731 -0.01344796 -0.0041517373 0.01975546 -2.971293 0 1034900 -2.971293 -2.971293 -0.0072846387 -0.0029737169 -0.014429522 -0.0044506766 -2.971293 0 1035000 -2.971293 -2.971293 2.5920167e-05 3.4588339e-05 4.2307336e-05 8.6482664e-07 -2.971293 0 1035100 -2.971293 -2.971293 1.6730121e-06 1.5209112e-06 1.8627856e-06 1.6353394e-06 -2.971293 0 1035200 -2.971293 -2.971293 4.6274477e-10 2.8865173e-10 3.621738e-10 7.3740879e-10 -2.971293 0 1035219 -2.971293 -2.971293 -2.7554159e-10 -1.5884109e-10 1.8067318e-11 -6.85851e-10 -2.971293 0 Loop time of 4.27455 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97128412585 -2.97129301463 -2.97129301463 Force two-norm initial, final = 0.00643999 1.70252e-12 Force max component initial, final = 0.00622201 9.4459e-13 Final line search alpha, max atom move = 1 9.4459e-13 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1487 | 4.1487 | 4.1487 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.09273 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035219 -2.9718497 -2.9718497 -2.2275809 0.64615101 -0.20815304 -7.1207407 -2.9718497 0 1035300 -2.9718719 -2.9718719 0.14737869 0.12251038 0.096066188 0.2235595 -2.9718719 0 1035400 -2.9718722 -2.9718722 -0.040365978 -0.044951986 -0.054891147 -0.021254801 -2.9718722 0 1035500 -2.9718722 -2.9718722 0.012966678 0.027500253 0.038961377 -0.027561597 -2.9718722 0 1035600 -2.9718722 -2.9718722 -0.00069570466 -0.0011090177 -0.00033271261 -0.00064538365 -2.9718722 0 1035700 -2.9718722 -2.9718722 -0.00010693399 -0.00022063742 -0.0002117938 0.00011162926 -2.9718722 0 1035800 -2.9718722 -2.9718722 -3.9085916e-08 -1.3666609e-07 -2.2837339e-07 2.4778174e-07 -2.9718722 0 1035900 -2.9718722 -2.9718722 8.9032944e-10 1.0224282e-09 -2.6382783e-09 4.2868383e-09 -2.9718722 0 1035924 -2.9718722 -2.9718722 6.8554748e-10 -6.9343485e-09 3.7050686e-09 5.2859223e-09 -2.9718722 0 Loop time of 4.66498 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97184970748 -2.97187224863 -2.97187224863 Force two-norm initial, final = 0.0101482 1.50214e-11 Force max component initial, final = 0.00980591 9.54728e-12 Final line search alpha, max atom move = 0.5 4.77364e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5252 | 4.5252 | 4.5252 | 0.0 | 97.00 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.04 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 0.76 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035924 -2.9726341 -2.9726341 -3.0565678 0.78684955 -0.28472286 -9.6718301 -2.9726341 0 1036000 -2.9726759 -2.9726759 -0.033781641 -0.077107152 0.065673826 -0.089911597 -2.9726759 0 1036100 -2.9726765 -2.9726765 -0.0198062 -0.0012120245 -0.024501518 -0.033705059 -2.9726765 0 1036200 -2.9726765 -2.9726765 0.0060591969 0.021028927 -0.0093019467 0.0064506105 -2.9726765 0 1036300 -2.9726765 -2.9726765 -0.0055317249 -0.0089686943 -0.0079972495 0.00037076914 -2.9726765 0 1036400 -2.9726765 -2.9726765 0.0017912257 0.00014347694 0.0024928763 0.0027373238 -2.9726765 0 1036481 -2.9726765 -2.9726765 -1.0129473e-06 -7.4595043e-06 3.0395178e-06 1.3811446e-06 -2.9726765 0 Loop time of 3.76453 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 = -2.97263407642 -2.97267653796 -2.97267653796 Force two-norm initial, final = 0.0137749 1.29934e-08 Force max component initial, final = 0.0133165 1.02676e-08 Final line search alpha, max atom move = 1 1.02676e-08 Iterations, force evaluations = 557 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6526 | 3.6526 | 3.6526 | 0.0 | 97.03 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.06 Comm | 0.02816 | 0.02816 | 0.02816 | 0.0 | 0.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.01 Other | | 0.08094 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036481 -2.9736465 -2.9736465 -3.8072736 1.0152013 -0.36427121 -12.072751 -2.9736465 0 1036500 -2.9737086 -2.9737086 -0.089624974 0.18257051 -0.24554454 -0.20590089 -2.9737086 0 1036600 -2.9737146 -2.9737146 0.046735963 -0.015258976 0.093839939 0.061626925 -2.9737146 0 1036700 -2.9737148 -2.9737148 0.04667512 0.037854239 0.093210808 0.0089603135 -2.9737148 0 1036800 -2.9737149 -2.9737149 -0.016184262 0.018432599 -0.062679837 -0.0043055488 -2.9737149 0 1036900 -2.9737149 -2.9737149 0.0041121833 0.0035569988 0.0057066246 0.0030729265 -2.9737149 0 1037000 -2.9737149 -2.9737149 -0.0023943407 -0.0033093577 -0.0025189884 -0.0013546759 -2.9737149 0 1037086 -2.9737149 -2.9737149 -7.1976135e-05 2.7806746e-05 -4.7776754e-05 -0.0001959584 -2.9737149 0 Loop time of 3.98529 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97364652787 -2.97371485357 -2.97371485357 Force two-norm initial, final = 0.0172065 3.1236e-07 Force max component initial, final = 0.0166178 2.69731e-07 Final line search alpha, max atom move = 1 2.69731e-07 Iterations, force evaluations = 605 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.865 | 3.865 | 3.865 | 0.0 | 96.98 Neigh | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.06 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 0.76 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.02 Other | | 0.08675 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52042 ave 52042 max 52042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52042 Ave neighs/atom = 448.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037086 -2.974895 -2.974895 -4.5814044 1.0927134 -0.3797336 -14.457193 -2.974895 0 1037100 -2.974981 -2.974981 -1.4211556 -3.4754382 -3.4808674 2.6928387 -2.974981 0 1037200 -2.9749935 -2.9749935 -0.070147347 -0.096871745 0.01611598 -0.12968628 -2.9749935 0 1037300 -2.9749944 -2.9749944 -0.12703873 -0.17237522 -0.26679519 0.05805422 -2.9749944 0 1037400 -2.9749947 -2.9749947 -0.069066703 -0.053870348 -0.028788678 -0.12454108 -2.9749947 0 1037500 -2.9749948 -2.9749948 -0.001643778 -0.0035780831 0.00052133725 -0.0018745883 -2.9749948 0 1037600 -2.9749948 -2.9749948 0.0033762981 0.0047335612 0.0020013564 0.0033939766 -2.9749948 0 1037700 -2.9749948 -2.9749948 -0.00077892586 -0.0020395507 0.00066031987 -0.00095754672 -2.9749948 0 1037793 -2.9749948 -2.9749948 -6.4564275e-07 -1.1829656e-07 -7.1953914e-07 -1.0990926e-06 -2.9749948 0 Loop time of 4.77674 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97489495407 -2.97499476098 -2.97499476098 Force two-norm initial, final = 0.0205916 4.51372e-08 Force max component initial, final = 0.0198934 1.21467e-08 Final line search alpha, max atom move = 0.5 6.07335e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6342 | 4.6342 | 4.6342 | 0.0 | 97.02 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.05 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 0.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.01 Other | | 0.1036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037793 -2.9763818 -2.9763818 -5.4122018 0.99030111 -0.45133478 -16.775572 -2.9763818 0 1037800 -2.9764738 -2.9764738 1.8762424 3.4229136 -0.071509504 2.2773229 -2.9764738 0 1037900 -2.976518 -2.976518 0.089396804 0.17087555 -0.085056212 0.18237107 -2.976518 0 1038000 -2.9765182 -2.9765182 0.047152576 0.10675501 -0.028154659 0.062857379 -2.9765182 0 1038100 -2.9765182 -2.9765182 0.00049721201 0.0004229988 9.6216286e-05 0.00097242094 -2.9765182 0 1038148 -2.9765182 -2.9765182 7.7523794e-07 -3.1924253e-06 2.6295479e-06 2.8885913e-06 -2.9765182 0 Loop time of 2.25682 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97638179758 -2.97651817284 -2.97651817284 Force two-norm initial, final = 0.0238656 1.43128e-07 Force max component initial, final = 0.0230746 2.68416e-08 Final line search alpha, max atom move = 0.5 1.34208e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1882 | 2.1882 | 2.1882 | 0.0 | 96.96 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.08 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 0.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Other | | 0.04909 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038148 -2.9781014 -2.9781014 -6.1214361 0.80321454 -0.45516801 -18.712355 -2.9781014 0 1038200 -2.9782685 -2.9782685 0.30865317 0.34296364 0.42633306 0.15666282 -2.9782685 0 1038300 -2.9782742 -2.9782742 -0.075505932 -0.082475369 0.041908381 -0.18595081 -2.9782742 0 1038400 -2.9782749 -2.9782749 0.065475581 0.071844684 0.016726931 0.10785513 -2.9782749 0 1038500 -2.9782751 -2.9782751 0.0073006115 0.0006801509 0.062617263 -0.041395579 -2.9782751 0 1038600 -2.9782752 -2.9782752 0.036913928 0.033492402 0.030187864 0.047061519 -2.9782752 0 1038700 -2.9782752 -2.9782752 0.0045246354 0.0052017777 0.0047081893 0.0036639391 -2.9782752 0 1038798 -2.9782752 -2.9782752 -0.00015335683 -0.00023412265 -0.00018344088 -4.2506951e-05 -2.9782752 0 Loop time of 4.32358 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97810141851 -2.97827519269 -2.97827519269 Force two-norm initial, final = 0.0266062 4.18117e-07 Force max component initial, final = 0.025727 3.21699e-07 Final line search alpha, max atom move = 1 3.21699e-07 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1922 | 4.1922 | 4.1922 | 0.0 | 96.96 Neigh | 0.0053263 | 0.0053263 | 0.0053263 | 0.0 | 0.12 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 0.74 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.01 Other | | 0.09323 | | | 2.16 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: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038798 -2.9800244 -2.9800244 -6.6744121 0.62530505 -0.36199598 -20.286545 -2.9800244 0 1038800 -2.9800352 -2.9800352 -2.6587832 -3.9406188 -3.8902638 -0.14546715 -2.9800352 0 1038900 -2.9802294 -2.9802294 -0.46661002 -0.11270148 0.20772321 -1.4948518 -2.9802294 0 1039000 -2.980231 -2.980231 -0.13544907 -0.061246604 -0.085970577 -0.25913003 -2.980231 0 1039100 -2.9802311 -2.9802311 -0.067031971 -0.043747095 -0.054653111 -0.10269571 -2.9802311 0 1039200 -2.9802312 -2.9802312 0.0024461354 -0.0085608252 0.0003725857 0.015526646 -2.9802312 0 1039300 -2.9802312 -2.9802312 0.0011264198 0.0012062949 0.0024793951 -0.00030643055 -2.9802312 0 1039400 -2.9802312 -2.9802312 -0.00013005706 -1.1889871e-05 -6.7083782e-05 -0.00031119752 -2.9802312 0 1039500 -2.9802312 -2.9802312 1.0393317e-05 1.4725659e-05 1.6229735e-05 2.2455615e-07 -2.9802312 0 1039502 -2.9802312 -2.9802312 -3.7019188e-07 -8.5324577e-07 -5.8443573e-07 3.2710585e-07 -2.9802312 0 Loop time of 4.6669 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98002437101 -2.98023117097 -2.98023117097 Force two-norm initial, final = 0.0288259 6.60466e-09 Force max component initial, final = 0.0278772 1.38604e-09 Final line search alpha, max atom move = 0.5 6.93018e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5239 | 4.5239 | 4.5239 | 0.0 | 96.94 Neigh | 0.0067871 | 0.0067871 | 0.0067871 | 0.0 | 0.15 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.76 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09995 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039502 -2.9820828 -2.9820828 -6.8444621 0.24297981 -0.14954582 -20.62682 -2.9820828 0 1039600 -2.9822995 -2.9822995 -0.44419393 0.73843484 -0.8915406 -1.179476 -2.9822995 0 1039700 -2.9823043 -2.9823043 0.038178155 0.14533454 0.13671098 -0.16751106 -2.9823043 0 1039800 -2.9823047 -2.9823047 -0.029800195 -0.11551141 0.11584165 -0.089730826 -2.9823047 0 1039900 -2.9823048 -2.9823048 -0.0013472843 -0.023937393 0.061973526 -0.042077986 -2.9823048 0 1040000 -2.9823048 -2.9823048 0.00080922326 -0.00063891044 0.0033727229 -0.00030614268 -2.9823048 0 1040100 -2.9823048 -2.9823048 0.00032875158 0.00034459422 0.00045683093 0.00018482958 -2.9823048 0 1040200 -2.9823048 -2.9823048 4.0560905e-06 5.3095326e-06 4.6956149e-06 2.1631239e-06 -2.9823048 0 1040212 -2.9823048 -2.9823048 -2.5760389e-08 3.6095468e-08 -2.0692595e-08 -9.268404e-08 -2.9823048 0 Loop time of 4.79394 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98208275001 -2.98230477429 -2.98230477429 Force two-norm initial, final = 0.0293289 1.1761e-09 Force max component initial, final = 0.0283295 3.08799e-10 Final line search alpha, max atom move = 0.5 1.54399e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.647 | 4.647 | 4.647 | 0.0 | 96.94 Neigh | 0.0054801 | 0.0054801 | 0.0054801 | 0.0 | 0.11 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 0.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.1043 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040212 -2.9841368 -2.9841368 -6.7098535 -0.42083501 0.16390444 -19.87263 -2.9841368 0 1040300 -2.984342 -2.984342 0.55088902 0.51881208 0.41044373 0.72341124 -2.984342 0 1040400 -2.984345 -2.984345 -0.17773231 -0.2897227 -0.1672137 -0.076260522 -2.984345 0 1040500 -2.9843453 -2.9843453 0.055763894 0.03827855 0.099617833 0.029395299 -2.9843453 0 1040600 -2.9843454 -2.9843454 0.0042893579 0.0066092468 0.036392196 -0.030133369 -2.9843454 0 1040700 -2.9843454 -2.9843454 0.027539979 0.0095942083 0.044849489 0.02817624 -2.9843454 0 1040800 -2.9843454 -2.9843454 0.0030912523 -0.01493181 -0.0022941028 0.02649967 -2.9843454 0 1040900 -2.9843454 -2.9843454 -0.0011456702 -0.0014449857 -0.0019976525 5.6276349e-06 -2.9843454 0 1040970 -2.9843454 -2.9843454 0.00016561725 -3.9222437e-05 -7.5724154e-05 0.00061179835 -2.9843454 0 Loop time of 5.11807 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98413682957 -2.98434539898 -2.98434539898 Force two-norm initial, final = 0.0282735 8.57848e-07 Force max component initial, final = 0.0272791 8.39884e-07 Final line search alpha, max atom move = 1 8.39884e-07 Iterations, force evaluations = 758 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9639 | 4.9639 | 4.9639 | 0.0 | 96.99 Neigh | 0.003829 | 0.003829 | 0.003829 | 0.0 | 0.07 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.75 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.02 Other | | 0.1109 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040970 -2.9859714 -2.9859714 -5.961371 -1.2370903 0.5824371 -17.22946 -2.9859714 0 1041000 -2.9861176 -2.9861176 0.72612296 0.83052136 0.039750055 1.3080975 -2.9861176 0 1041100 -2.9861277 -2.9861277 0.1862309 0.13937734 0.029840359 0.389475 -2.9861277 0 1041200 -2.9861278 -2.9861278 0.018827902 0.032143651 0.02006896 0.0042710964 -2.9861278 0 1041300 -2.9861278 -2.9861278 5.242468e-05 -1.751198e-05 0.00016037099 1.4415026e-05 -2.9861278 0 1041341 -2.9861278 -2.9861278 4.1384864e-05 5.8112283e-05 2.0903578e-05 4.5138732e-05 -2.9861278 0 Loop time of 2.4387 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98597144248 -2.98612777901 -2.98612777901 Force two-norm initial, final = 0.024586 1.35062e-07 Force max component initial, final = 0.023639 7.96902e-08 Final line search alpha, max atom move = 0.5 3.98451e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3628 | 2.3628 | 2.3628 | 0.0 | 96.89 Neigh | 0.0035887 | 0.0035887 | 0.0035887 | 0.0 | 0.15 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 0.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Other | | 0.05313 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041341 -2.9873027 -2.9873027 -4.4160107 -2.1932278 1.2813474 -12.336152 -2.9873027 0 1041400 -2.9873745 -2.9873745 -0.25468735 -0.93197997 0.33924675 -0.17132883 -2.9873745 0 1041500 -2.9873795 -2.9873795 -0.097097613 0.055001143 -0.33274265 -0.013551332 -2.9873795 0 1041600 -2.9873799 -2.9873799 -0.00061467848 0.017319122 -0.032640506 0.013477349 -2.9873799 0 1041700 -2.9873799 -2.9873799 -0.012501787 -0.0074878426 -0.0064847881 -0.02353273 -2.9873799 0 1041800 -2.9873799 -2.9873799 -0.014441241 -0.035017346 -0.024709866 0.016403489 -2.9873799 0 1041900 -2.9873799 -2.9873799 0.0065671328 0.0035250301 0.0047301795 0.011446189 -2.9873799 0 1042000 -2.9873799 -2.9873799 0.00043510924 0.00077558767 0.00077420289 -0.00024446283 -2.9873799 0 1042047 -2.9873799 -2.9873799 -5.8581814e-06 -5.3174068e-06 -8.4267701e-06 -3.8303674e-06 -2.9873799 0 Loop time of 4.64107 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98730272197 -2.98737992092 -2.98737992092 Force two-norm initial, final = 0.0178848 2.29497e-07 Force max component initial, final = 0.0169182 5.94632e-08 Final line search alpha, max atom move = 0.5 2.97316e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5023 | 4.5023 | 4.5023 | 0.0 | 97.01 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.05 Comm | 0.035238 | 0.035238 | 0.035238 | 0.0 | 0.76 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.02 Other | | 0.1004 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042047 -2.9878749 -2.9878749 -1.8354553 -2.8108134 2.2549014 -4.950454 -2.9878749 0 1042100 -2.9878872 -2.9878872 -0.041199253 -0.065918586 -0.088911392 0.031232218 -2.9878872 0 1042200 -2.9878875 -2.9878875 -0.010009836 -0.0098825061 -0.029804408 0.0096574061 -2.9878875 0 1042300 -2.9878875 -2.9878875 -0.0019415663 -0.00057686887 -0.0083120607 0.0030642306 -2.9878875 0 1042400 -2.9878875 -2.9878875 -0.00013371874 0.0032924394 -0.0065045625 0.0028109669 -2.9878875 0 1042500 -2.9878875 -2.9878875 0.00027706778 0.00010472986 0.00013466052 0.00059181296 -2.9878875 0 1042600 -2.9878875 -2.9878875 8.3660727e-05 0.00036927848 0.0004700442 -0.0005883405 -2.9878875 0 1042700 -2.9878875 -2.9878875 -1.8459433e-06 -2.1856872e-06 -2.5566983e-06 -7.9544439e-07 -2.9878875 0 1042751 -2.9878875 -2.9878875 -2.786791e-07 -1.6566152e-07 -1.5950577e-07 -5.1086999e-07 -2.9878875 0 Loop time of 4.69426 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98787492126 -2.98788751508 -2.98788751508 Force two-norm initial, final = 0.00860916 1.18545e-09 Force max component initial, final = 0.00678724 7.00437e-10 Final line search alpha, max atom move = 0.5 3.50218e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5582 | 4.5582 | 4.5582 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035004 | 0.035004 | 0.035004 | 0.0 | 0.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.02 Other | | 0.1002 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042751 -2.9876143 -2.9876143 0.81945909 -3.4550383 3.0972494 2.8161662 -2.9876143 0 1042800 -2.9876189 -2.9876189 0.020053763 0.036486586 0.014604935 0.0090697688 -2.9876189 0 1042900 -2.987619 -2.987619 0.0020773934 -0.00085202922 0.0045278701 0.0025563394 -2.987619 0 1043000 -2.987619 -2.987619 0.0014321593 0.00055563103 -5.6762066e-05 0.003797609 -2.987619 0 1043100 -2.987619 -2.987619 3.2476315e-05 8.9163326e-05 -1.4575984e-05 2.2841602e-05 -2.987619 0 1043106 -2.987619 -2.987619 -1.2963499e-08 2.3906244e-08 -2.1884251e-08 -4.0912491e-08 -2.987619 0 Loop time of 2.36243 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9876143441 -2.98761900456 -2.98761900456 Force two-norm initial, final = 0.00752395 7.73766e-09 Force max component initial, final = 0.00473643 1.51593e-09 Final line search alpha, max atom move = 0.5 7.57966e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2928 | 2.2928 | 2.2928 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.77 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.02 Other | | 0.05102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52277 ave 52277 max 52277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52277 Ave neighs/atom = 450.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043106 -2.9867002 -2.9867002 3.3268925 -3.3715315 3.6529419 9.6992672 -2.9867002 0 1043200 -2.9867429 -2.9867429 0.0085033568 0.0087529661 0.0018679656 0.014889139 -2.9867429 0 1043300 -2.986743 -2.986743 0.0046685178 0.011287551 0.0032375823 -0.00051957975 -2.986743 0 1043400 -2.986743 -2.986743 0.0006334022 0.0012712972 -7.5490451e-05 0.00070439991 -2.986743 0 1043462 -2.986743 -2.986743 1.2278344e-08 8.9687076e-07 1.725218e-08 -8.7728791e-07 -2.986743 0 Loop time of 2.42325 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98670017684 -2.98674296299 -2.98674296299 Force two-norm initial, final = 0.0153858 2.27571e-08 Force max component initial, final = 0.0132972 4.78707e-09 Final line search alpha, max atom move = 0.5 2.39353e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3494 | 2.3494 | 2.3494 | 0.0 | 96.95 Neigh | 0.0039549 | 0.0039549 | 0.0039549 | 0.0 | 0.16 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 0.74 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Other | | 0.05154 | | | 2.13 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043462 -2.9854355 -2.9854355 4.5823242 -3.50966 3.7462295 13.510403 -2.9854355 0 1043500 -2.9855139 -2.9855139 0.29209986 0.44321902 0.44769394 -0.014613373 -2.9855139 0 1043600 -2.9855169 -2.9855169 -0.060563341 0.028243146 -0.081145341 -0.12878783 -2.9855169 0 1043700 -2.9855173 -2.9855173 -0.043599343 -0.20127161 0.084620899 -0.014147323 -2.9855173 0 1043800 -2.9855173 -2.9855173 0.015446889 0.0087980217 0.013073687 0.024468957 -2.9855173 0 1043900 -2.9855173 -2.9855173 5.1621521e-05 0.00018929914 -0.00031848325 0.00028404868 -2.9855173 0 1044000 -2.9855173 -2.9855173 8.4788986e-06 -3.0469251e-06 3.4045702e-05 -5.5620811e-06 -2.9855173 0 1044100 -2.9855173 -2.9855173 -1.0878167e-06 -7.2502459e-07 -2.3795968e-06 -1.5882861e-07 -2.9855173 0 1044168 -2.9855173 -2.9855173 3.0466784e-11 -1.0783781e-09 3.7545506e-10 7.9432338e-10 -2.9855173 0 Loop time of 4.72782 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98543554864 -2.98551733986 -2.98551733986 Force two-norm initial, final = 0.0204901 2.63823e-11 Force max component initial, final = 0.0185258 5.233e-12 Final line search alpha, max atom move = 0.5 2.6165e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5827 | 4.5827 | 4.5827 | 0.0 | 96.93 Neigh | 0.0057042 | 0.0057042 | 0.0057042 | 0.0 | 0.12 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 0.76 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044168 -2.9840774 -2.9840774 5.3369774 -2.9428585 3.5408673 15.412923 -2.9840774 0 1044200 -2.984168 -2.984168 0.96211088 0.61907571 0.97001456 1.2972424 -2.984168 0 1044300 -2.9841743 -2.9841743 0.32882136 0.12383987 0.49935008 0.36327413 -2.9841743 0 1044400 -2.9841761 -2.9841761 0.18956439 0.098539694 0.244472 0.22568147 -2.9841761 0 1044500 -2.9841769 -2.9841769 0.11841267 0.20813581 -0.0034327147 0.15053493 -2.9841769 0 1044600 -2.9841774 -2.9841774 0.002593114 0.0063999285 -0.029990104 0.031369517 -2.9841774 0 1044700 -2.9841774 -2.9841774 0.00020355945 -6.3597304e-05 0.00029157961 0.00038269604 -2.9841774 0 1044767 -2.9841774 -2.9841774 8.2641115e-06 0.00018637077 -7.4731146e-05 -8.6847287e-05 -2.9841774 0 Loop time of 4.10133 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98407735973 -2.98417744839 -2.98417744839 Force two-norm initial, final = 0.0228036 3.02766e-07 Force max component initial, final = 0.0211404 2.55746e-07 Final line search alpha, max atom move = 1 2.55746e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9754 | 3.9754 | 3.9754 | 0.0 | 96.93 Neigh | 0.0051422 | 0.0051422 | 0.0051422 | 0.0 | 0.13 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.02 Other | | 0.08918 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044767 -2.9827961 -2.9827961 5.0373894 -2.7106853 3.0843792 14.738474 -2.9827961 0 1044800 -2.9828844 -2.9828844 -0.028556185 0.4122803 -0.45600219 -0.041946666 -2.9828844 0 1044900 -2.9828883 -2.9828883 -0.31733556 -0.46833956 -0.1537651 -0.32990202 -2.9828883 0 1045000 -2.9828886 -2.9828886 -0.015488737 -0.066615685 0.043375116 -0.023225643 -2.9828886 0 1045100 -2.9828886 -2.9828886 0.018008911 0.024398796 0.031779075 -0.002151139 -2.9828886 0 1045200 -2.9828886 -2.9828886 -0.004384896 -0.0067410934 0.00091869255 -0.0073322873 -2.9828886 0 1045300 -2.9828886 -2.9828886 7.2095054e-05 -6.3848257e-05 6.5848175e-05 0.00021428524 -2.9828886 0 1045327 -2.9828886 -2.9828886 5.8799043e-05 0.00011198514 7.6736919e-05 -1.2324934e-05 -2.9828886 0 Loop time of 3.68375 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98279614893 -2.9828886339 -2.9828886339 Force two-norm initial, final = 0.0217121 2.42761e-07 Force max component initial, final = 0.0202219 1.53714e-07 Final line search alpha, max atom move = 0.5 7.68572e-08 Iterations, force evaluations = 560 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5731 | 3.5731 | 3.5731 | 0.0 | 97.00 Neigh | 0.0035529 | 0.0035529 | 0.0035529 | 0.0 | 0.10 Comm | 0.027681 | 0.027681 | 0.027681 | 0.0 | 0.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.02 Other | | 0.07871 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045327 -2.9816785 -2.9816785 4.5138576 -2.1633318 2.5837567 13.121148 -2.9816785 0 1045400 -2.9817513 -2.9817513 -0.079118375 -0.20547887 0.015590356 -0.047466612 -2.9817513 0 1045500 -2.9817513 -2.9817513 0.0086728323 0.013852266 0.012324073 -0.00015784214 -2.9817513 0 1045600 -2.9817513 -2.9817513 -0.0019213254 -0.0011103609 -0.0025696424 -0.0020839729 -2.9817513 0 1045700 -2.9817513 -2.9817513 -0.00010949375 4.9461385e-05 -2.4752304e-05 -0.00035319034 -2.9817513 0 1045800 -2.9817513 -2.9817513 -7.8842198e-06 -9.6668973e-06 -1.0359829e-05 -3.6259329e-06 -2.9817513 0 1045823 -2.9817513 -2.9817513 1.1060315e-06 -5.4774116e-07 7.9310624e-07 3.0727295e-06 -2.9817513 0 Loop time of 3.37008 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 = -2.98167852121 -2.98175134138 -2.98175134138 Force two-norm initial, final = 0.0192243 5.04874e-09 Force max component initial, final = 0.0180086 4.21714e-09 Final line search alpha, max atom move = 1 4.21714e-09 Iterations, force evaluations = 496 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2669 | 3.2669 | 3.2669 | 0.0 | 96.94 Neigh | 0.0035532 | 0.0035532 | 0.0035532 | 0.0 | 0.11 Comm | 0.025708 | 0.025708 | 0.025708 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.01 Other | | 0.07328 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045823 -2.9807716 -2.9807716 3.7166292 -1.7279777 2.0533125 10.824553 -2.9807716 0 1045900 -2.9808204 -2.9808204 0.33950762 -0.14717056 0.36602097 0.79967245 -2.9808204 0 1046000 -2.980821 -2.980821 -0.001186313 -0.020117578 -0.0008912931 0.017449932 -2.980821 0 1046100 -2.980821 -2.980821 -0.032080544 -0.045290186 -0.0340805 -0.016870946 -2.980821 0 1046200 -2.980821 -2.980821 0.00051406004 0.0021570936 -0.0071030858 0.0064881723 -2.980821 0 1046300 -2.980821 -2.980821 2.5980584e-06 0.00032103961 -0.00012481289 -0.00018843254 -2.980821 0 1046400 -2.980821 -2.980821 -1.0109692e-05 2.7906224e-05 -0.00011070846 5.2473163e-05 -2.980821 0 1046500 -2.980821 -2.980821 8.1997897e-07 2.1069234e-06 2.176207e-07 1.3539278e-07 -2.980821 0 1046530 -2.980821 -2.980821 4.1846991e-10 -3.3091519e-08 3.0217286e-08 4.129642e-09 -2.980821 0 Loop time of 4.57963 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98077164354 -2.98082099136 -2.98082099136 Force two-norm initial, final = 0.0158195 3.91484e-10 Force max component initial, final = 0.0148608 7.76176e-11 Final line search alpha, max atom move = 0.5 3.88088e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4406 | 4.4406 | 4.4406 | 0.0 | 96.96 Neigh | 0.0034831 | 0.0034831 | 0.0034831 | 0.0 | 0.08 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.76 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.09967 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046530 -2.9800958 -2.9800958 2.7701444 -1.2550245 1.4998764 8.0655813 -2.9800958 0 1046600 -2.9801227 -2.9801227 -0.29014133 -0.19261821 -0.24378773 -0.43401804 -2.9801227 0 1046700 -2.9801236 -2.9801236 -0.019782305 -0.03032279 -0.026927148 -0.0020969772 -2.9801236 0 1046800 -2.9801236 -2.9801236 9.5624911e-05 -0.0058809746 -0.0036514895 0.0098193388 -2.9801236 0 1046900 -2.9801236 -2.9801236 -0.00011152845 0.0016853454 -0.0026403734 0.00062044264 -2.9801236 0 1047000 -2.9801236 -2.9801236 0.00045117241 0.00092941991 2.6967918e-05 0.00039712939 -2.9801236 0 1047100 -2.9801236 -2.9801236 6.8195373e-06 2.4890098e-05 -1.5032137e-05 1.060065e-05 -2.9801236 0 1047200 -2.9801236 -2.9801236 1.2052937e-05 7.8190135e-06 -2.6657552e-07 2.8606373e-05 -2.9801236 0 1047218 -2.9801236 -2.9801236 -2.3098803e-07 2.6862821e-08 -1.298044e-06 5.7821709e-07 -2.9801236 0 Loop time of 4.57611 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98009579083 -2.9801236 -2.9801236 Force two-norm initial, final = 0.0117747 2.98133e-09 Force max component initial, final = 0.0110758 1.7828e-09 Final line search alpha, max atom move = 0.5 8.914e-10 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4374 | 4.4374 | 4.4374 | 0.0 | 96.97 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.08 Comm | 0.034709 | 0.034709 | 0.034709 | 0.0 | 0.76 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.02 Other | | 0.09926 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047218 -2.9796599 -2.9796599 1.7251167 -0.82377983 0.86573761 5.1333923 -2.9796599 0 1047300 -2.9796712 -2.9796712 -0.24923093 -0.17163709 -0.29124766 -0.28480805 -2.9796712 0 1047400 -2.9796715 -2.9796715 -0.06083517 -0.053049636 -0.079908622 -0.049547253 -2.9796715 0 1047500 -2.9796715 -2.9796715 -0.013506613 -0.016334505 -0.024706331 0.00052099711 -2.9796715 0 1047600 -2.9796715 -2.9796715 -0.00050851772 -0.00072709381 -0.0033738499 0.0025753906 -2.9796715 0 1047700 -2.9796715 -2.9796715 -0.0064098673 -0.0012101364 -0.0024898251 -0.01552964 -2.9796715 0 1047800 -2.9796715 -2.9796715 0.00043443019 0.00069387374 0.00027741242 0.00033200441 -2.9796715 0 1047900 -2.9796715 -2.9796715 -5.2165726e-05 -4.9232457e-05 -0.00015016947 4.2904744e-05 -2.9796715 0 1047922 -2.9796715 -2.9796715 -2.3967352e-06 4.1152038e-05 -2.5277277e-05 -2.3064966e-05 -2.9796715 0 Loop time of 4.65603 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97965986533 -2.97967147502 -2.97967147502 Force two-norm initial, final = 0.00748389 1.02461e-07 Force max component initial, final = 0.00705061 5.65293e-08 Final line search alpha, max atom move = 0.5 2.82647e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5163 | 4.5163 | 4.5163 | 0.0 | 97.00 Neigh | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.04 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 0.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.02 Other | | 0.1016 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047922 -2.9794674 -2.9794674 0.69198577 -0.49160407 0.37568238 2.191879 -2.9794674 0 1048000 -2.9794697 -2.9794697 -0.022351531 -0.08866098 0.092705111 -0.071098725 -2.9794697 0 1048100 -2.9794697 -2.9794697 -0.015431374 -0.024377428 -0.0028214154 -0.01909528 -2.9794697 0 1048200 -2.9794697 -2.9794697 0.0058231372 0.012708447 -0.00047467247 0.0052356367 -2.9794697 0 1048300 -2.9794697 -2.9794697 0.00047674699 -0.0033594144 0.0012932447 0.0034964107 -2.9794697 0 1048328 -2.9794697 -2.9794697 2.4952732e-05 -0.00040383589 0.00010079905 0.00037789503 -2.9794697 0 Loop time of 2.6265 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97946742776 -2.97946971541 -2.97946971541 Force two-norm initial, final = 0.00323861 9.60561e-07 Force max component initial, final = 0.00301086 5.54762e-07 Final line search alpha, max atom move = 1 5.54762e-07 Iterations, force evaluations = 406 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5519 | 2.5519 | 2.5519 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 0.73 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Other | | 0.05503 | | | 2.10 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048328 -2.9795194 -2.9795194 -0.12681589 0.099934463 -0.023510749 -0.45687139 -2.9795194 0 1048400 -2.9795195 -2.9795195 0.0093359793 0.0017755679 0.019650502 0.0065818681 -2.9795195 0 1048500 -2.9795195 -2.9795195 0.00036076097 0.00055202033 0.00014041976 0.00038984283 -2.9795195 0 1048600 -2.9795195 -2.9795195 1.4358025e-05 4.0113919e-05 -5.0263652e-07 3.4627939e-06 -2.9795195 0 1048683 -2.9795195 -2.9795195 1.4052311e-10 3.4120641e-09 -1.0088435e-09 -1.9816513e-09 -2.9795195 0 Loop time of 2.3181 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97951943578 -2.97951954769 -2.97951954769 Force two-norm initial, final = 0.000670133 3.47521e-11 Force max component initial, final = 0.000627612 7.39824e-12 Final line search alpha, max atom move = 0.5 3.69912e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2492 | 2.2492 | 2.2492 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017668 | 0.017668 | 0.017668 | 0.0 | 0.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Other | | 0.05075 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048683 -2.979816 -2.979816 -1.0834748 0.60934581 -0.52899765 -3.3307724 -2.979816 0 1048700 -2.9798204 -2.9798204 0.058140047 0.0024345498 0.092503689 0.079481903 -2.9798204 0 1048800 -2.979821 -2.979821 -0.021696736 -0.011602679 -0.033726111 -0.019761418 -2.979821 0 1048900 -2.979821 -2.979821 0.00077177688 0.00083797837 0.00087760449 0.00059974779 -2.979821 0 1048943 -2.979821 -2.979821 0.00044101108 0.00011752088 4.1541763e-05 0.0011639706 -2.979821 0 Loop time of 1.74499 on 1 procs for 260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97981602509 -2.97982096574 -2.97982096574 Force two-norm initial, final = 0.00485728 1.67852e-06 Force max component initial, final = 0.0045755 1.59896e-06 Final line search alpha, max atom move = 1 1.59896e-06 Iterations, force evaluations = 260 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6936 | 1.6936 | 1.6936 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 0.75 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Other | | 0.03798 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048943 -2.9803559 -2.9803559 -1.9837937 0.95430036 -0.98228453 -5.923397 -2.9803559 0 1049000 -2.9803714 -2.9803714 0.46857732 0.79605036 0.41172728 0.19795432 -2.9803714 0 1049100 -2.9803722 -2.9803722 0.043177915 0.054968509 0.021937137 0.0526281 -2.9803722 0 1049200 -2.9803722 -2.9803722 0.0098361656 -0.039050991 0.017779233 0.050780254 -2.9803722 0 1049300 -2.9803722 -2.9803722 0.004405733 0.023735535 -0.016525336 0.0060069999 -2.9803722 0 1049400 -2.9803722 -2.9803722 0.00042874096 -0.00072422473 0.0006312104 0.0013792372 -2.9803722 0 1049495 -2.9803722 -2.9803722 -0.00020667264 -0.00032839061 0.00020554449 -0.00049717179 -2.9803722 0 Loop time of 3.62104 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9803559473 -2.98037222391 -2.98037222391 Force two-norm initial, final = 0.00862645 8.68731e-07 Force max component initial, final = 0.00813634 6.8292e-07 Final line search alpha, max atom move = 1 6.8292e-07 Iterations, force evaluations = 552 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5117 | 3.5117 | 3.5117 | 0.0 | 96.98 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.06 Comm | 0.027476 | 0.027476 | 0.027476 | 0.0 | 0.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.02 Other | | 0.07908 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049495 -2.9811308 -2.9811308 -2.8964152 1.2791122 -1.5385796 -8.4297783 -2.9811308 0 1049500 -2.981153 -2.981153 1.1938405 -0.12398983 4.990093 -1.2845815 -2.981153 0 1049600 -2.9811637 -2.9811637 0.019548653 0.1010211 -0.10382278 0.061447647 -2.9811637 0 1049700 -2.9811643 -2.9811643 0.013213163 0.0076768952 0.046953105 -0.01499051 -2.9811643 0 1049800 -2.9811643 -2.9811643 -0.022938114 -0.030265027 -0.039149706 0.000600392 -2.9811643 0 1049900 -2.9811643 -2.9811643 0.0026516963 0.0021754469 0.0026168575 0.0031627846 -2.9811643 0 1050000 -2.9811643 -2.9811643 4.0183258e-05 0.0015199838 0.00015565676 -0.0015550908 -2.9811643 0 1050100 -2.9811643 -2.9811643 -0.0002813968 -0.00023316634 -0.00016109847 -0.00044992558 -2.9811643 0 1050200 -2.9811643 -2.9811643 -1.134021e-06 2.8205016e-05 -3.9130417e-05 7.5233374e-06 -2.9811643 0 1050204 -2.9811643 -2.9811643 3.8426957e-05 -0.00010814119 -3.4523035e-05 0.0002579451 -2.9811643 0 Loop time of 4.59149 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 = -2.98113083512 -2.98116429835 -2.98116429835 Force two-norm initial, final = 0.0122902 4.67204e-07 Force max component initial, final = 0.0115774 3.54266e-07 Final line search alpha, max atom move = 1 3.54266e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4538 | 4.4538 | 4.4538 | 0.0 | 97.00 Neigh | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.04 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 0.76 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.02 Other | | 0.09994 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52180 ave 52180 max 52180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52180 Ave neighs/atom = 449.828 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 : 1050204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050204 -2.9821274 -2.9821274 -3.609195 1.7321573 -1.9788396 -10.580903 -2.9821274 0 1050300 -2.9821804 -2.9821804 0.014778016 -0.2693402 0.14824562 0.16542862 -2.9821804 0 1050400 -2.9821814 -2.9821814 0.033541169 -0.012126176 -0.0029046384 0.11565432 -2.9821814 0 1050500 -2.9821814 -2.9821814 0.0040141122 0.0051231378 -0.0014599322 0.0083791309 -2.9821814 0 1050600 -2.9821814 -2.9821814 0.00072061623 0.00026386421 0.0023440002 -0.00044601571 -2.9821814 0 1050643 -2.9821814 -2.9821814 -4.7273083e-05 -0.00016076581 1.5598669e-05 3.3478886e-06 -2.9821814 0 Loop time of 2.94658 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 = -2.98212740297 -2.98218144781 -2.98218144781 Force two-norm initial, final = 0.0154686 3.13316e-07 Force max component initial, final = 0.0145287 2.20677e-07 Final line search alpha, max atom move = 1 2.20677e-07 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8567 | 2.8567 | 2.8567 | 0.0 | 96.95 Neigh | 0.0036933 | 0.0036933 | 0.0036933 | 0.0 | 0.13 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.75 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.02 Other | | 0.06352 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050643 -2.983313 -2.983313 -4.2248462 2.0609297 -2.4330836 -12.302385 -2.983313 0 1050700 -2.9833858 -2.9833858 -0.27638236 -0.25423006 -0.15534429 -0.41957275 -2.9833858 0 1050800 -2.9833876 -2.9833876 -0.026569411 -0.034773976 -0.053067531 0.0081332737 -2.9833876 0 1050900 -2.9833877 -2.9833877 0.0092946398 -0.00017927677 -0.0041766916 0.032239888 -2.9833877 0 1051000 -2.9833877 -2.9833877 0.00047947588 0.0070292138 -0.0036644719 -0.0019263143 -2.9833877 0 1051100 -2.9833877 -2.9833877 4.6456674e-05 0.00025195924 0.00056355599 -0.0006761452 -2.9833877 0 1051197 -2.9833877 -2.9833877 1.3166128e-05 9.3539584e-05 7.9347102e-05 -0.0001333883 -2.9833877 0 Loop time of 3.67096 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.983313015 -2.98338768538 -2.98338768538 Force two-norm initial, final = 0.0180321 3.37845e-07 Force max component initial, final = 0.016888 1.83115e-07 Final line search alpha, max atom move = 1 1.83115e-07 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5572 | 3.5572 | 3.5572 | 0.0 | 96.90 Neigh | 0.0050559 | 0.0050559 | 0.0050559 | 0.0 | 0.14 Comm | 0.028019 | 0.028019 | 0.028019 | 0.0 | 0.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.02 Other | | 0.08 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051197 -2.9846252 -2.9846252 -4.5349969 2.4869926 -2.8166759 -13.275307 -2.9846252 0 1051200 -2.984636 -2.984636 3.2814044 -7.3888458 5.5578766 11.675182 -2.984636 0 1051300 -2.9847107 -2.9847107 -0.44302377 -1.0241071 -0.37107259 0.066108327 -2.9847107 0 1051400 -2.9847133 -2.9847133 -0.15797267 -0.06267931 -0.36086945 -0.050369242 -2.9847133 0 1051500 -2.9847141 -2.9847141 -0.16200577 -0.22752614 -0.17936931 -0.07912187 -2.9847141 0 1051600 -2.9847143 -2.9847143 -0.029389644 -0.10266718 0.062356737 -0.047858489 -2.9847143 0 1051700 -2.9847143 -2.9847143 0.0018282743 0.0057898472 0.00090869715 -0.0012137214 -2.9847143 0 1051800 -2.9847143 -2.9847143 -2.1554984e-05 -2.7334258e-05 -9.8238215e-05 6.0907521e-05 -2.9847143 0 1051900 -2.9847143 -2.9847143 -1.3888189e-07 -2.3404584e-07 2.4875801e-07 -4.3135784e-07 -2.9847143 0 1051911 -2.9847143 -2.9847143 -1.3149987e-10 -1.0084693e-07 7.7476418e-08 2.2976015e-08 -2.9847143 0 Loop time of 4.81051 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98462524688 -2.98471430775 -2.98471430775 Force two-norm initial, final = 0.0195736 4.95834e-10 Force max component initial, final = 0.0182181 1.38333e-10 Final line search alpha, max atom move = 0.5 6.91666e-11 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6643 | 4.6643 | 4.6643 | 0.0 | 96.96 Neigh | 0.0042484 | 0.0042484 | 0.0042484 | 0.0 | 0.09 Comm | 0.036519 | 0.036519 | 0.036519 | 0.0 | 0.76 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.1045 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051911 -2.9859511 -2.9859511 -4.5668334 2.7375536 -3.1661997 -13.271854 -2.9859511 0 1052000 -2.9860357 -2.9860357 -0.8803437 -0.9316714 -1.4906728 -0.21868693 -2.9860357 0 1052100 -2.9860391 -2.9860391 0.12924666 -0.039396491 0.25851543 0.16862103 -2.9860391 0 1052200 -2.9860394 -2.9860394 0.010500669 0.023895907 0.049557215 -0.041951114 -2.9860394 0 1052300 -2.9860395 -2.9860395 0.027058161 0.035977231 -0.032050596 0.077247849 -2.9860395 0 1052400 -2.9860395 -2.9860395 -0.0042750657 -0.0060762096 0.0089661397 -0.015715127 -2.9860395 0 1052474 -2.9860395 -2.9860395 -8.5964858e-05 -8.4363306e-05 -6.0868369e-05 -0.0001126629 -2.9860395 0 Loop time of 3.70277 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98595110836 -2.98603948347 -2.98603948347 Force two-norm initial, final = 0.0197211 2.17139e-07 Force max component initial, final = 0.0182074 1.5457e-07 Final line search alpha, max atom move = 1 1.5457e-07 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5912 | 3.5912 | 3.5912 | 0.0 | 96.99 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 0.10 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 0.74 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.01 Other | | 0.07966 | | | 2.15 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: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052474 -2.9871022 -2.9871022 -3.8104552 3.0384391 -3.3325675 -11.137237 -2.9871022 0 1052500 -2.987159 -2.987159 -0.040755746 0.13188023 -1.2091619 0.95501441 -2.987159 0 1052600 -2.987166 -2.987166 0.081376442 0.22890278 0.28854024 -0.2733137 -2.987166 0 1052700 -2.9871666 -2.9871666 0.013788404 0.00069545186 0.0018605309 0.038809228 -2.9871666 0 1052800 -2.9871666 -2.9871666 0.0010551426 -0.0052319748 0.01214072 -0.0037433178 -2.9871666 0 1052900 -2.9871666 -2.9871666 0.00063164123 0.0019489239 -0.002854301 0.0028003008 -2.9871666 0 1053000 -2.9871666 -2.9871666 0.0002248668 0.0014461817 -0.00042473018 -0.00034685109 -2.9871666 0 1053100 -2.9871666 -2.9871666 0.00034351595 0.0014692993 0.001662489 -0.0021012405 -2.9871666 0 1053200 -2.9871666 -2.9871666 0.0019321127 0.0033235672 0.00036317283 0.0021095981 -2.9871666 0 1053300 -2.9871666 -2.9871666 -0.0003292561 -0.00077107572 0.00019878824 -0.00041548082 -2.9871666 0 1053400 -2.9871666 -2.9871666 3.0449701e-05 0.00011656937 -7.4196568e-05 4.89763e-05 -2.9871666 0 1053500 -2.9871666 -2.9871666 -2.2685435e-06 -3.736119e-05 4.1342912e-05 -1.0787353e-05 -2.9871666 0 1053600 -2.9871666 -2.9871666 -9.5535396e-06 -3.7656217e-05 -1.0915136e-05 1.9910735e-05 -2.9871666 0 1053700 -2.9871666 -2.9871666 -6.478619e-06 -1.0296729e-05 -6.8721312e-06 -2.2669967e-06 -2.9871666 0 1053800 -2.9871666 -2.9871666 -2.2833913e-05 -2.4058978e-05 -1.4716274e-05 -2.9726487e-05 -2.9871666 0 1053818 -2.9871666 -2.9871666 3.6482729e-05 3.225916e-05 5.6023043e-05 2.1165985e-05 -2.9871666 0 Loop time of 9.06985 on 1 procs for 1344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98710217694 -2.98716659733 -2.98716659733 Force two-norm initial, final = 0.0170162 9.64009e-08 Force max component initial, final = 0.0152742 7.68227e-08 Final line search alpha, max atom move = 1 7.68227e-08 Iterations, force evaluations = 1344 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7988 | 8.7988 | 8.7988 | 0.0 | 97.01 Neigh | 0.0042651 | 0.0042651 | 0.0042651 | 0.0 | 0.05 Comm | 0.068202 | 0.068202 | 0.068202 | 0.0 | 0.75 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.02 Other | | 0.1969 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053818 -2.9878181 -2.9878181 -2.3824269 3.1207256 -3.2601751 -7.0078313 -2.9878181 0 1053900 -2.9878412 -2.9878412 -0.077157266 0.078501545 -0.33312901 0.023155669 -2.9878412 0 1054000 -2.9878424 -2.9878424 -0.1147407 -0.098137562 -0.026374217 -0.21971031 -2.9878424 0 1054100 -2.9878427 -2.9878427 -0.096668127 -0.094469256 -0.08007948 -0.11545565 -2.9878427 0 1054200 -2.9878428 -2.9878428 -0.0076161802 -0.01404195 0.010609673 -0.019416263 -2.9878428 0 1054300 -2.9878428 -2.9878428 0.0018741952 0.0027068072 0.0013219514 0.0015938269 -2.9878428 0 1054400 -2.9878428 -2.9878428 0.00015166091 0.00010282782 0.00024509422 0.00010706068 -2.9878428 0 1054500 -2.9878428 -2.9878428 1.4797642e-06 2.6436659e-06 1.0920928e-06 7.0353383e-07 -2.9878428 0 1054522 -2.9878428 -2.9878428 -3.4342754e-08 6.7281515e-09 2.2192473e-08 -1.3194889e-07 -2.9878428 0 Loop time of 4.77071 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98781813641 -2.98784283743 -2.98784283743 Force two-norm initial, final = 0.0117266 5.78993e-10 Force max component initial, final = 0.00960843 1.80924e-10 Final line search alpha, max atom move = 0.5 9.0462e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6283 | 4.6283 | 4.6283 | 0.0 | 97.01 Neigh | 0.004247 | 0.004247 | 0.004247 | 0.0 | 0.09 Comm | 0.035569 | 0.035569 | 0.035569 | 0.0 | 0.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.01 Other | | 0.1017 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054522 -2.9878273 -2.9878273 0.10989673 3.1491135 -2.8140866 -0.0053367435 -2.9878273 0 1054600 -2.9878278 -2.9878278 -0.00032101327 -0.0010172625 -0.0013263888 0.0013806115 -2.9878278 0 1054614 -2.9878278 -2.9878278 -0.00049704121 -0.00032101279 -0.00018111743 -0.0009889934 -2.9878278 0 Loop time of 0.581832 on 1 procs for 92 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98782729276 -2.98782783373 -2.98782783373 Force two-norm initial, final = 0.00578964 1.50295e-06 Force max component initial, final = 0.00431709 1.35581e-06 Final line search alpha, max atom move = 1 1.35581e-06 Iterations, force evaluations = 92 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56485 | 0.56485 | 0.56485 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004457 | 0.004457 | 0.004457 | 0.0 | 0.77 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Other | | 0.01241 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054614 -2.9869885 -2.9869885 3.0988378 2.8651071 -2.0613386 8.492745 -2.9869885 0 1054700 -2.9870213 -2.9870213 0.21023306 0.10353873 0.010788728 0.51637171 -2.9870213 0 1054800 -2.9870216 -2.9870216 -0.013218483 -0.0033272912 -0.032350731 -0.0039774258 -2.9870216 0 1054900 -2.9870217 -2.9870217 -0.012659175 -0.0071167972 -0.005322024 -0.025538705 -2.9870217 0 1055000 -2.9870217 -2.9870217 0.00037746067 -0.00036094891 0.00045000414 0.0010433268 -2.9870217 0 1055100 -2.9870217 -2.9870217 -1.8398568e-05 -1.9048494e-05 -3.8063448e-05 1.9162378e-06 -2.9870217 0 1055130 -2.9870217 -2.9870217 1.4583615e-05 1.3025209e-05 9.0819576e-06 2.1643678e-05 -2.9870217 0 Loop time of 3.48314 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98698850718 -2.98702166076 -2.98702166076 Force two-norm initial, final = 0.0130198 4.05747e-08 Force max component initial, final = 0.0116427 2.967e-08 Final line search alpha, max atom move = 1 2.967e-08 Iterations, force evaluations = 516 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.377 | 3.377 | 3.377 | 0.0 | 96.95 Neigh | 0.003581 | 0.003581 | 0.003581 | 0.0 | 0.10 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.07579 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055130 -2.9854152 -2.9854152 5.8769972 2.1641531 -1.1898292 16.656668 -2.9854152 0 1055200 -2.9855339 -2.9855339 0.10378081 -0.03211862 0.0066110832 0.33684997 -2.9855339 0 1055300 -2.9855345 -2.9855345 0.0051335026 0.00023790458 -0.00048748308 0.015650086 -2.9855345 0 1055400 -2.9855345 -2.9855345 0.0010085353 0.0013363864 -0.0011378094 0.002827029 -2.9855345 0 1055500 -2.9855345 -2.9855345 1.110279e-05 5.5161484e-06 2.3406919e-05 4.3853035e-06 -2.9855345 0 Loop time of 2.55702 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98541522165 -2.98553453701 -2.98553453701 Force two-norm initial, final = 0.0239385 1.08731e-07 Force max component initial, final = 0.0228388 3.21065e-08 Final line search alpha, max atom move = 0.5 1.60533e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4751 | 2.4751 | 2.4751 | 0.0 | 96.80 Neigh | 0.006597 | 0.006597 | 0.006597 | 0.0 | 0.26 Comm | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.76 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.02 Other | | 0.05552 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055500 -2.9834114 -2.9834114 7.6718887 1.2391294 -0.5002296 22.276766 -2.9834114 0 1055600 -2.9836168 -2.9836168 0.031843923 0.17182 -0.030117402 -0.046170829 -2.9836168 0 1055700 -2.9836175 -2.9836175 0.012111458 0.091736418 0.050213043 -0.10561509 -2.9836175 0 1055800 -2.9836175 -2.9836175 0.00074075625 0.0058003651 0.0014710882 -0.0050491846 -2.9836175 0 1055900 -2.9836175 -2.9836175 0.0001035129 0.0017618746 0.00022262069 -0.0016739566 -2.9836175 0 1056000 -2.9836175 -2.9836175 -8.2070637e-05 -0.00034357351 -9.8107414e-05 0.00019546901 -2.9836175 0 1056100 -2.9836175 -2.9836175 0.00012816487 0.00036637531 0.00017725802 -0.00015913871 -2.9836175 0 1056200 -2.9836175 -2.9836175 -1.9794038e-05 -4.0051026e-05 -3.7689288e-05 1.83582e-05 -2.9836175 0 1056204 -2.9836175 -2.9836175 9.614836e-07 2.7827713e-06 2.7044726e-06 -2.6027931e-06 -2.9836175 0 Loop time of 4.70405 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98341142266 -2.98361753655 -2.98361753655 Force two-norm initial, final = 0.0317565 1.42372e-08 Force max component initial, final = 0.0305553 3.81908e-09 Final line search alpha, max atom move = 0.5 1.90954e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5592 | 4.5592 | 4.5592 | 0.0 | 96.92 Neigh | 0.0056729 | 0.0056729 | 0.0056729 | 0.0 | 0.12 Comm | 0.035737 | 0.035737 | 0.035737 | 0.0 | 0.76 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.02 Other | | 0.1025 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056204 -2.9812841 -2.9812841 8.5033503 0.33708922 -0.017114556 25.190076 -2.9812841 0 1056300 -2.9815355 -2.9815355 0.88115732 0.95231373 0.93968355 0.75147467 -2.9815355 0 1056400 -2.9815369 -2.9815369 -0.013794005 0.014685291 0.0016959871 -0.057763294 -2.9815369 0 1056500 -2.9815369 -2.9815369 -0.051557278 -0.067493571 -0.1074688 0.020290538 -2.9815369 0 1056600 -2.981537 -2.981537 -0.073020735 -0.091900187 -0.017505563 -0.10965646 -2.981537 0 1056700 -2.981537 -2.981537 9.268334e-05 0.00017518189 -3.8029655e-05 0.00014089779 -2.981537 0 1056800 -2.981537 -2.981537 -0.00010052097 7.6066784e-05 -0.00022575795 -0.00015187174 -2.981537 0 1056832 -2.981537 -2.981537 2.5781083e-06 -2.3379359e-06 8.4088411e-06 1.6634197e-06 -2.981537 0 Loop time of 4.25228 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98128411229 -2.98153696399 -2.98153696399 Force two-norm initial, final = 0.0358295 1.60439e-08 Force max component initial, final = 0.0345673 1.15446e-08 Final line search alpha, max atom move = 0.5 5.77231e-09 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1201 | 4.1201 | 4.1201 | 0.0 | 96.89 Neigh | 0.0080974 | 0.0080974 | 0.0080974 | 0.0 | 0.19 Comm | 0.03212 | 0.03212 | 0.03212 | 0.0 | 0.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.01 Other | | 0.09119 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 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 : 1056832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056832 -2.979236 -2.979236 8.3862609 -0.60038507 0.3791356 25.380032 -2.979236 0 1056900 -2.9794846 -2.9794846 -0.94352667 -0.68289541 -0.29791681 -1.8497678 -2.9794846 0 1057000 -2.979489 -2.979489 -0.039129163 -0.060023476 -0.044335185 -0.013028828 -2.979489 0 1057100 -2.9794891 -2.9794891 -0.0034328541 0.0043432658 -0.021654265 0.0070124372 -2.9794891 0 1057200 -2.9794891 -2.9794891 0.0012768886 1.6352435e-05 0.0023758313 0.0014384821 -2.9794891 0 1057300 -2.9794891 -2.9794891 0.00022050577 -5.0334336e-05 -3.8702676e-05 0.00075055433 -2.9794891 0 1057400 -2.9794891 -2.9794891 4.1298121e-05 -6.2479863e-06 -4.3011624e-07 0.00013057247 -2.9794891 0 1057500 -2.9794891 -2.9794891 8.7535857e-05 0.00012793562 -7.4922637e-05 0.00020959459 -2.9794891 0 1057538 -2.9794891 -2.9794891 -3.5158877e-08 -6.4083589e-05 6.087413e-05 3.1039823e-06 -2.9794891 0 Loop time of 4.68261 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97923603859 -2.9794890965 -2.9794890965 Force two-norm initial, final = 0.0361048 1.49981e-07 Force max component initial, final = 0.0348461 8.8043e-08 Final line search alpha, max atom move = 0.5 4.40215e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5411 | 4.5411 | 4.5411 | 0.0 | 96.98 Neigh | 0.0049868 | 0.0049868 | 0.0049868 | 0.0 | 0.11 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 0.74 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.02 Other | | 0.1009 | | | 2.15 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057538 -2.9773723 -2.9773723 7.9522748 -0.91325203 0.51649019 24.253586 -2.9773723 0 1057600 -2.9775939 -2.9775939 -0.28813706 0.66247725 -0.22930106 -1.2975874 -2.9775939 0 1057700 -2.9775975 -2.9775975 -0.0034466335 0.0070178982 -0.023019429 0.00566163 -2.9775975 0 1057800 -2.9775975 -2.9775975 -0.00026946171 0.0010782967 -0.0016705716 -0.00021611022 -2.9775975 0 1057879 -2.9775975 -2.9775975 5.0049173e-05 0.00020233146 -0.00027573312 0.00022354918 -2.9775975 0 Loop time of 2.30966 on 1 procs for 341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97737234995 -2.97759749853 -2.97759749853 Force two-norm initial, final = 0.0344831 5.84587e-07 Force max component initial, final = 0.0333175 3.78957e-07 Final line search alpha, max atom move = 1 3.78957e-07 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 96.66 Neigh | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 0.38 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Other | | 0.04997 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057879 -2.9781852 -2.9781852 -2.2367419 -0.48416992 0.62096775 -6.8470236 -2.9781852 0 1057900 -2.9782046 -2.9782046 0.22857933 0.10955291 0.11310058 0.4630845 -2.9782046 0 1058000 -2.9782068 -2.9782068 -0.084346727 -0.16979254 -0.062594064 -0.020653576 -2.9782068 0 1058100 -2.9782068 -2.9782068 0.0055847932 0.022090533 -0.011297903 0.0059617496 -2.9782068 0 1058200 -2.9782068 -2.9782068 0.0026851961 -0.0084199951 0.0011296053 0.015345978 -2.9782068 0 1058300 -2.9782068 -2.9782068 -0.00021339298 -0.0001535672 -0.00036745833 -0.00011915343 -2.9782068 0 1058400 -2.9782068 -2.9782068 4.6086587e-05 4.3909668e-05 3.8624344e-05 5.5725748e-05 -2.9782068 0 1058500 -2.9782068 -2.9782068 -2.9432633e-07 -5.0170164e-07 -5.1344788e-08 -3.2993258e-07 -2.9782068 0 1058585 -2.9782068 -2.9782068 5.4819164e-11 1.6651165e-11 -8.5033427e-12 1.5630967e-10 -2.9782068 0 Loop time of 4.70121 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97818521059 -2.97820678292 -2.97820678292 Force two-norm initial, final = 0.00978715 6.75407e-12 Force max component initial, final = 0.00941082 1.33896e-12 Final line search alpha, max atom move = 0.5 6.69478e-13 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5604 | 4.5604 | 4.5604 | 0.0 | 97.01 Neigh | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.04 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 0.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 1058585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058585 -2.9763575 -2.9763575 7.0329503 -1.1510227 0.73882098 21.511053 -2.9763575 0 1058600 -2.9765158 -2.9765158 -3.5445648 -4.8455182 -4.4750367 -1.3131395 -2.9765158 0 1058700 -2.9765363 -2.9765363 -0.0058488984 -0.0077268796 0.011981259 -0.021801075 -2.9765363 0 1058800 -2.9765364 -2.9765364 0.0033895423 0.0036665015 0.0023858788 0.0041162466 -2.9765364 0 1058900 -2.9765364 -2.9765364 -4.3159986e-05 0.00010945781 -0.00037431832 0.00013538056 -2.9765364 0 1058940 -2.9765364 -2.9765364 -2.7400467e-07 -2.6238302e-06 3.4697333e-06 -1.6679171e-06 -2.9765364 0 Loop time of 2.31295 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97635754653 -2.97653635982 -2.97653635982 Force two-norm initial, final = 0.0306138 2.29002e-07 Force max component initial, final = 0.0295605 4.70549e-08 Final line search alpha, max atom move = 0.5 2.35274e-08 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2385 | 2.2385 | 2.2385 | 0.0 | 96.78 Neigh | 0.0059698 | 0.0059698 | 0.0059698 | 0.0 | 0.26 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Other | | 0.05013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058940 -2.9749593 -2.9749593 5.973185 -1.4220563 0.65862518 18.682986 -2.9749593 0 1059000 -2.9750909 -2.9750909 -0.35354986 -0.34894337 -0.18052931 -0.53117691 -2.9750909 0 1059100 -2.9750951 -2.9750951 -0.070615871 -0.21496033 0.17803542 -0.17492271 -2.9750951 0 1059200 -2.9750952 -2.9750952 -0.008477727 0.0059100046 0.027623677 -0.058966863 -2.9750952 0 1059300 -2.9750953 -2.9750953 -0.0061124634 -0.006912634 -0.01259492 0.0011701637 -2.9750953 0 1059400 -2.9750953 -2.9750953 -0.0025528518 -0.0004610624 -0.0037772179 -0.0034202752 -2.9750953 0 1059500 -2.9750953 -2.9750953 -1.0890113e-05 2.6885366e-05 -2.5299316e-06 -5.7025773e-05 -2.9750953 0 1059528 -2.9750953 -2.9750953 7.8772048e-06 2.6138947e-06 1.9185953e-05 1.8317662e-06 -2.9750953 0 Loop time of 3.93039 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9749592713 -2.97509527437 -2.97509527437 Force two-norm initial, final = 0.0266242 2.70155e-08 Force max component initial, final = 0.0256865 2.63879e-08 Final line search alpha, max atom move = 1 2.63879e-08 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.809 | 3.809 | 3.809 | 0.0 | 96.91 Neigh | 0.005336 | 0.005336 | 0.005336 | 0.0 | 0.14 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.08538 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059528 -2.9737981 -2.9737981 4.9830549 -1.3074868 0.56800015 15.688651 -2.9737981 0 1059600 -2.9738911 -2.9738911 0.58676741 0.86175779 1.674507 -0.7759626 -2.9738911 0 1059700 -2.9738945 -2.9738945 0.096115252 0.023943063 0.062610178 0.20179251 -2.9738945 0 1059800 -2.9738947 -2.9738947 0.016831285 0.0021039537 0.0077595787 0.040630321 -2.9738947 0 1059900 -2.9738947 -2.9738947 -0.0054979197 -0.00098815365 -0.01609688 0.00059127407 -2.9738947 0 1060000 -2.9738947 -2.9738947 -0.0010458216 0.007572071 -0.0042344668 -0.006475069 -2.9738947 0 1060100 -2.9738947 -2.9738947 -0.00016480901 0.00094026597 -0.0046533462 0.0032186532 -2.9738947 0 1060200 -2.9738947 -2.9738947 -5.4309699e-05 0.00080146127 -0.00015424368 -0.00081014668 -2.9738947 0 1060300 -2.9738947 -2.9738947 -7.3915581e-05 -0.00078769473 -0.0011783545 0.0017443025 -2.9738947 0 1060400 -2.9738947 -2.9738947 -0.0001492434 -6.5935813e-05 -0.00013474583 -0.00024704857 -2.9738947 0 1060491 -2.9738947 -2.9738947 -0.00011579745 -0.00011725814 -0.00016268996 -6.744424e-05 -2.9738947 0 Loop time of 6.4669 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97379805305 -2.9738947404 -2.9738947404 Force two-norm initial, final = 0.0223645 2.92064e-07 Force max component initial, final = 0.0215788 2.23843e-07 Final line search alpha, max atom move = 1 2.23843e-07 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2691 | 6.2691 | 6.2691 | 0.0 | 96.94 Neigh | 0.0065644 | 0.0065644 | 0.0065644 | 0.0 | 0.10 Comm | 0.04915 | 0.04915 | 0.04915 | 0.0 | 0.76 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.02 Other | | 0.1408 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060491 -2.9728703 -2.9728703 3.9547378 -1.1458275 0.45987385 12.550167 -2.9728703 0 1060500 -2.9729185 -2.9729185 -1.3377796 3.9228911 -5.7692178 -2.1670123 -2.9729185 0 1060600 -2.9729322 -2.9729322 0.42565576 0.65125956 0.60613619 0.019571524 -2.9729322 0 1060700 -2.9729332 -2.9729332 0.058492484 0.054748308 0.13262062 -0.011891473 -2.9729332 0 1060800 -2.9729332 -2.9729332 0.013071316 0.037488889 0.014656069 -0.01293101 -2.9729332 0 1060900 -2.9729333 -2.9729333 0.0012543843 0.03857714 -0.0089222226 -0.025891765 -2.9729333 0 1061000 -2.9729333 -2.9729333 -0.00013651569 0.00019900096 0.00052242841 -0.0011309764 -2.9729333 0 1061100 -2.9729333 -2.9729333 -4.5258083e-05 -6.6394926e-05 -1.6722305e-05 -5.2657019e-05 -2.9729333 0 1061200 -2.9729333 -2.9729333 -3.9943513e-06 9.4597909e-06 -2.7429806e-06 -1.8699864e-05 -2.9729333 0 1061300 -2.9729333 -2.9729333 -1.0127282e-06 -8.6139908e-07 6.7782777e-07 -2.8546132e-06 -2.9729333 0 1061392 -2.9729333 -2.9729333 8.0469113e-11 5.3030064e-11 9.0694795e-11 9.7682482e-11 -2.9729333 0 Loop time of 5.89197 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97287032346 -2.97293325556 -2.97293325556 Force two-norm initial, final = 0.0179038 2.45367e-13 Force max component initial, final = 0.0172683 1.34406e-13 Final line search alpha, max atom move = 1 1.34406e-13 Iterations, force evaluations = 901 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7144 | 5.7144 | 5.7144 | 0.0 | 96.99 Neigh | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 0.06 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Other | | 0.1281 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061392 -2.9721684 -2.9721684 2.9895705 -0.92230319 0.34991691 9.5410978 -2.9721684 0 1061400 -2.9721937 -2.9721937 0.92149383 0.76239403 0.52090365 1.4811838 -2.9721937 0 1061500 -2.9722045 -2.9722045 -0.13137381 -0.15846619 -0.21995534 -0.015699923 -2.9722045 0 1061600 -2.972205 -2.972205 0.011436411 0.010535144 -0.0062307279 0.030004818 -2.972205 0 1061700 -2.9722051 -2.9722051 0.0068485164 0.0067282185 0.014211535 -0.00039420464 -2.9722051 0 1061800 -2.9722051 -2.9722051 -0.0011803045 0.0036740187 0.0037793622 -0.010994294 -2.9722051 0 1061900 -2.9722051 -2.9722051 0.0013532454 0.0020051631 0.00067242167 0.0013821516 -2.9722051 0 1062000 -2.9722051 -2.9722051 -9.7819818e-05 6.4857827e-05 -0.00035349457 -4.8227093e-06 -2.9722051 0 1062012 -2.9722051 -2.9722051 7.3241033e-07 9.4810962e-05 -4.8794336e-05 -4.3819395e-05 -2.9722051 0 Loop time of 4.08147 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 = -2.97216838197 -2.97220506193 -2.97220506193 Force two-norm initial, final = 0.0136134 1.71897e-07 Force max component initial, final = 0.0131319 1.30527e-07 Final line search alpha, max atom move = 1 1.30527e-07 Iterations, force evaluations = 620 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9554 | 3.9554 | 3.9554 | 0.0 | 96.91 Neigh | 0.003932 | 0.003932 | 0.003932 | 0.0 | 0.10 Comm | 0.032197 | 0.032197 | 0.032197 | 0.0 | 0.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Other | | 0.0892 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062012 -2.9716842 -2.9716842 2.0431486 -0.69584446 0.24390958 6.5813806 -2.9716842 0 1062100 -2.9717018 -2.9717018 -0.35856069 -0.19571699 -0.47166686 -0.40829822 -2.9717018 0 1062200 -2.9717019 -2.9717019 0.0010790968 -0.00188575 -0.00067745289 0.0058004934 -2.9717019 0 1062300 -2.9717019 -2.9717019 0.0018872426 0.0045648712 0.0039948157 -0.0028979592 -2.9717019 0 1062400 -2.9717019 -2.9717019 -3.6145309e-05 -0.00034155917 0.00032004397 -8.6920734e-05 -2.9717019 0 1062500 -2.9717019 -2.9717019 -8.7112189e-06 -3.6531034e-05 -0.00012285545 0.00013325282 -2.9717019 0 1062600 -2.9717019 -2.9717019 3.706353e-05 0.00011045415 1.1390091e-06 -4.0257202e-07 -2.9717019 0 1062700 -2.9717019 -2.9717019 -3.8136865e-06 9.3138567e-07 1.6721069e-05 -2.9093514e-05 -2.9717019 0 1062800 -2.9717019 -2.9717019 -8.0544609e-06 -1.3472872e-05 -1.1511639e-05 8.2112783e-07 -2.9717019 0 1062900 -2.9717019 -2.9717019 -2.4883801e-08 -2.5312889e-07 5.9151011e-08 1.1932648e-07 -2.9717019 0 1063000 -2.9717019 -2.9717019 2.6775178e-08 -8.9349487e-09 1.1989521e-07 -3.0634731e-08 -2.9717019 0 1063069 -2.9717019 -2.9717019 3.2094874e-11 -3.5678376e-11 -2.5306529e-13 1.3221606e-10 -2.9717019 0 Loop time of 7.10863 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97168419145 -2.97170189617 -2.97170189617 Force two-norm initial, final = 0.00939527 4.76631e-12 Force max component initial, final = 0.00906042 1.18102e-12 Final line search alpha, max atom move = 0.5 5.9051e-13 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8965 | 6.8965 | 6.8965 | 0.0 | 97.02 Neigh | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.03 Comm | 0.05377 | 0.05377 | 0.05377 | 0.0 | 0.76 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.02 Other | | 0.1549 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063069 -2.9714152 -2.9714152 1.1638754 -0.31976057 0.11955579 3.6918309 -2.9714152 0 1063100 -2.9714205 -2.9714205 -0.027537982 0.13369984 -0.48721938 0.2709056 -2.9714205 0 1063200 -2.9714208 -2.9714208 -0.014758429 -0.026577315 0.00047650438 -0.018174477 -2.9714208 0 1063300 -2.9714208 -2.9714208 -8.4215533e-05 8.7089458e-05 -0.0012223261 0.00088259 -2.9714208 0 1063400 -2.9714208 -2.9714208 0.0001524525 0.00016223898 0.00029044338 4.675136e-06 -2.9714208 0 1063424 -2.9714208 -2.9714208 -3.1440699e-08 1.7063839e-07 7.4900261e-08 -3.3986075e-07 -2.9714208 0 Loop time of 2.37986 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97141519615 -2.97142081102 -2.97142081102 Force two-norm initial, final = 0.00525925 1.33899e-08 Force max component initial, final = 0.00508328 3.08396e-09 Final line search alpha, max atom move = 0.5 1.54198e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3098 | 2.3098 | 2.3098 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Other | | 0.05175 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063424 -2.9713554 -2.9713554 0.30131063 -0.0064151016 0.032879018 0.87746796 -2.9713554 0 1063500 -2.9713557 -2.9713557 -0.032160015 -0.056590721 -0.066413967 0.026524643 -2.9713557 0 1063600 -2.9713557 -2.9713557 -0.0005225331 0.017811331 0.020456155 -0.039835086 -2.9713557 0 1063700 -2.9713557 -2.9713557 0.001421234 0.00016523244 0.0001344384 0.0039640312 -2.9713557 0 1063800 -2.9713557 -2.9713557 -0.00029407381 -0.00015984496 -0.0010956813 0.00037330486 -2.9713557 0 1063900 -2.9713557 -2.9713557 -0.00042456762 -9.347987e-05 -0.00089640558 -0.00028381743 -2.9713557 0 1064000 -2.9713557 -2.9713557 -2.5248674e-05 -1.7801346e-05 -3.8411682e-05 -1.9532994e-05 -2.9713557 0 1064038 -2.9713557 -2.9713557 6.9695145e-06 2.1018029e-05 -1.8209123e-06 1.7114264e-06 -2.9713557 0 Loop time of 4.01909 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97135542694 -2.97135574389 -2.97135574389 Force two-norm initial, final = 0.00124478 3.39635e-08 Force max component initial, final = 0.0012083 2.89431e-08 Final line search alpha, max atom move = 1 2.89431e-08 Iterations, force evaluations = 614 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9001 | 3.9001 | 3.9001 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 0.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.02 Other | | 0.08759 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064038 -2.9715047 -2.9715047 -0.60967902 0.16525104 -0.047114756 -1.9471734 -2.9715047 0 1064100 -2.9715062 -2.9715062 -0.042313061 -0.05149202 -0.068237298 -0.0072098644 -2.9715062 0 1064200 -2.9715063 -2.9715063 0.0083438945 -0.0015410994 0.020769521 0.0058032616 -2.9715063 0 1064300 -2.9715063 -2.9715063 0.00074375108 0.0030961274 0.00019876768 -0.0010636418 -2.9715063 0 1064400 -2.9715063 -2.9715063 -0.0008086507 -0.001050132 0.0010845995 -0.0024604197 -2.9715063 0 1064500 -2.9715063 -2.9715063 6.6762933e-05 -3.1524331e-05 0.00015437218 7.7440953e-05 -2.9715063 0 1064600 -2.9715063 -2.9715063 -4.8108112e-06 -6.0484586e-06 -2.7887601e-06 -5.5952149e-06 -2.9715063 0 1064700 -2.9715063 -2.9715063 3.3522134e-08 6.0581799e-08 2.12119e-08 1.8772704e-08 -2.9715063 0 1064744 -2.9715063 -2.9715063 -5.1393064e-10 1.0895126e-09 -1.8300971e-09 -8.0120743e-10 -2.9715063 0 Loop time of 4.67883 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97150469627 -2.97150625323 -2.97150625323 Force two-norm initial, final = 0.00276877 1.33411e-11 Force max component initial, final = 0.00268138 3.83782e-12 Final line search alpha, max atom move = 0.5 1.91891e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5414 | 4.5414 | 4.5414 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 0.76 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.01 Other | | 0.1012 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064744 -2.971866 -2.971866 -1.413016 0.47055427 -0.14875303 -4.5608494 -2.971866 0 1064800 -2.9718745 -2.9718745 0.074603644 0.016209139 -0.063711628 0.27131342 -2.9718745 0 1064900 -2.971875 -2.971875 0.14484351 0.19371278 0.1936356 0.047182163 -2.971875 0 1065000 -2.9718751 -2.9718751 -0.0019974752 0.0011627661 0.0022505637 -0.0094057556 -2.9718751 0 1065100 -2.9718751 -2.9718751 0.0022669461 0.00026044779 0.0011576757 0.0053827147 -2.9718751 0 1065200 -2.9718751 -2.9718751 -0.0012135471 -0.0024173443 -0.0014598872 0.00023659032 -2.9718751 0 1065300 -2.9718751 -2.9718751 2.0501859e-07 8.6593529e-07 1.1268336e-06 -1.3777132e-06 -2.9718751 0 1065400 -2.9718751 -2.9718751 1.2514976e-08 2.0043129e-08 -4.3506985e-08 6.1008784e-08 -2.9718751 0 1065410 -2.9718751 -2.9718751 1.9136949e-09 2.4766512e-09 3.6509042e-09 -3.8647068e-10 -2.9718751 0 Loop time of 4.41178 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97186598185 -2.97187506537 -2.97187506537 Force two-norm initial, final = 0.00650785 7.39081e-12 Force max component initial, final = 0.00628026 5.02673e-12 Final line search alpha, max atom move = 0.5 2.51336e-12 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2816 | 4.2816 | 4.2816 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033233 | 0.033233 | 0.033233 | 0.0 | 0.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.09609 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065410 -2.9724414 -2.9724414 -2.2544457 0.67215635 -0.26243231 -7.173061 -2.9724414 0 1065500 -2.972464 -2.972464 0.1030001 0.23953906 -0.0098161143 0.079277346 -2.972464 0 1065600 -2.9724643 -2.9724643 0.00040466473 0.011208477 0.014116191 -0.024110674 -2.9724643 0 1065700 -2.9724643 -2.9724643 -0.0028177877 -0.008210112 0.0041432397 -0.0043864906 -2.9724643 0 1065800 -2.9724643 -2.9724643 -0.0014512982 -0.0018203383 0.00036279689 -0.002896353 -2.9724643 0 1065900 -2.9724643 -2.9724643 6.1329563e-05 0.00029092129 -0.00019408266 8.7150063e-05 -2.9724643 0 1066000 -2.9724643 -2.9724643 9.0295335e-06 -2.0937648e-05 2.9736518e-05 1.828973e-05 -2.9724643 0 1066100 -2.9724643 -2.9724643 -8.8957482e-06 4.4132546e-07 -1.3286621e-05 -1.3841949e-05 -2.9724643 0 1066117 -2.9724643 -2.9724643 1.2491199e-08 7.0783368e-09 2.0250689e-08 1.0144572e-08 -2.9724643 0 Loop time of 4.60111 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9724413767 -2.97246431164 -2.97246431164 Force two-norm initial, final = 0.0102285 1.32088e-09 Force max component initial, final = 0.00987608 2.86283e-10 Final line search alpha, max atom move = 0.5 1.43141e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4628 | 4.4628 | 4.4628 | 0.0 | 96.99 Neigh | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.05 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.02 Other | | 0.1002 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066117 -2.9732376 -2.9732376 -3.0861781 0.82253633 -0.35896987 -9.7221008 -2.9732376 0 1066200 -2.97328 -2.97328 0.27233081 0.14004229 -0.30368664 0.98063679 -2.97328 0 1066300 -2.9732806 -2.9732806 0.013881917 0.02670961 0.066093584 -0.051157443 -2.9732806 0 1066400 -2.9732806 -2.9732806 -0.00015968046 -0.00051161363 -0.0010187205 0.0010512927 -2.9732806 0 1066500 -2.9732806 -2.9732806 0.00015732309 0.00089790455 0.00038014252 -0.0008060778 -2.9732806 0 1066600 -2.9732806 -2.9732806 5.18219e-05 9.7097658e-05 5.5054371e-05 3.313671e-06 -2.9732806 0 1066700 -2.9732806 -2.9732806 3.3729371e-05 2.7486113e-05 1.6001643e-05 5.7700358e-05 -2.9732806 0 1066800 -2.9732806 -2.9732806 3.0682952e-06 -1.2866754e-06 -2.0464573e-06 1.2538018e-05 -2.9732806 0 1066821 -2.9732806 -2.9732806 1.3936085e-07 -5.1795198e-08 -1.9646808e-07 6.6634581e-07 -2.9732806 0 Loop time of 4.65109 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97323755613 -2.97328057798 -2.97328057798 Force two-norm initial, final = 0.0138543 2.47171e-09 Force max component initial, final = 0.0133831 9.17269e-10 Final line search alpha, max atom move = 0.5 4.58634e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5117 | 4.5117 | 4.5117 | 0.0 | 97.00 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.04 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 0.76 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.1013 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066821 -2.9742625 -2.9742625 -3.8710706 1.0110974 -0.43902352 -12.185286 -2.9742625 0 1066900 -2.9743313 -2.9743313 -0.14374074 -0.31039552 0.072131214 -0.1929579 -2.9743313 0 1067000 -2.9743316 -2.9743316 -0.059676397 -0.12407136 -0.094864763 0.039906934 -2.9743316 0 1067100 -2.9743316 -2.9743316 -0.00061414424 0.00048574185 -0.0012890007 -0.0010391739 -2.9743316 0 1067200 -2.9743316 -2.9743316 2.1753667e-05 0.00015773261 -7.0868468e-05 -2.1603136e-05 -2.9743316 0 1067225 -2.9743316 -2.9743316 -3.0803073e-05 -5.8046563e-05 -3.476361e-05 4.0095515e-07 -2.9743316 0 Loop time of 2.65079 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97426250637 -2.97433156762 -2.97433156762 Force two-norm initial, final = 0.0173639 9.58156e-08 Force max component initial, final = 0.0167695 7.98555e-08 Final line search alpha, max atom move = 1 7.98555e-08 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5708 | 2.5708 | 2.5708 | 0.0 | 96.98 Neigh | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.08 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 0.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Other | | 0.05726 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067225 -2.975522 -2.975522 -4.6166309 1.1407662 -0.53501128 -14.455648 -2.975522 0 1067300 -2.9756165 -2.9756165 -0.3937244 -0.97096061 -0.71085446 0.50064189 -2.9756165 0 1067400 -2.9756212 -2.9756212 -0.081916627 -0.050663206 0.10680024 -0.30188691 -2.9756212 0 1067500 -2.9756219 -2.9756219 -0.064890216 0.12913482 -0.1818613 -0.14194417 -2.9756219 0 1067600 -2.9756221 -2.9756221 -0.01115952 0.054626396 -0.02932924 -0.058775717 -2.9756221 0 1067700 -2.9756221 -2.9756221 -0.0030231197 0.0073696363 -0.012887207 -0.0035517887 -2.9756221 0 1067800 -2.9756221 -2.9756221 -1.1716063e-05 -1.1920011e-05 -2.6311351e-05 3.0831733e-06 -2.9756221 0 1067834 -2.9756221 -2.9756221 -1.0035174e-05 -1.2993231e-05 -6.4775043e-06 -1.0634787e-05 -2.9756221 0 Loop time of 4.05332 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97552199881 -2.97562208927 -2.97562208927 Force two-norm initial, final = 0.0206031 2.47983e-08 Force max component initial, final = 0.0198875 1.78678e-08 Final line search alpha, max atom move = 1 1.78678e-08 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9309 | 3.9309 | 3.9309 | 0.0 | 96.98 Neigh | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.06 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 0.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Other | | 0.08831 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067834 -2.977015 -2.977015 -5.4614526 0.99850417 -0.65787348 -16.724989 -2.977015 0 1067900 -2.9771463 -2.9771463 0.1679122 -0.050327649 -0.51052969 1.0645939 -2.9771463 0 1068000 -2.9771497 -2.9771497 0.087568389 -0.12105468 0.18600479 0.19775506 -2.9771497 0 1068100 -2.9771504 -2.9771504 0.052834849 -0.044846676 0.047968439 0.15538278 -2.9771504 0 1068200 -2.9771507 -2.9771507 -0.14260293 -0.21484211 0.00084309113 -0.21380978 -2.9771507 0 1068300 -2.9771508 -2.9771508 -0.0056672235 -0.0061706133 -0.0027239143 -0.0081071429 -2.9771508 0 1068400 -2.9771508 -2.9771508 0.00014152176 0.00012370103 0.00029575092 5.1133384e-06 -2.9771508 0 1068500 -2.9771508 -2.9771508 2.5157227e-06 7.2711758e-06 -2.2363063e-06 2.5122985e-06 -2.9771508 0 1068545 -2.9771508 -2.9771508 -2.9256974e-08 3.1990846e-08 -6.0180291e-08 -5.9581478e-08 -2.9771508 0 Loop time of 4.7965 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97701503451 -2.97715076123 -2.97715076123 Force two-norm initial, final = 0.0238046 1.85999e-09 Force max component initial, final = 0.0230007 4.07319e-10 Final line search alpha, max atom move = 0.5 2.03659e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6513 | 4.6513 | 4.6513 | 0.0 | 96.97 Neigh | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 0.08 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.75 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.1043 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068545 -2.9787304 -2.9787304 -6.0734464 0.95387365 -0.64409008 -18.530123 -2.9787304 0 1068600 -2.9788865 -2.9788865 -0.61241755 0.53730227 -2.216709 -0.1578459 -2.9788865 0 1068700 -2.9788992 -2.9788992 -0.17892991 0.19578676 -0.54504852 -0.18752798 -2.9788992 0 1068800 -2.9789007 -2.9789007 -0.0167314 0.063494524 -0.098152384 -0.015536339 -2.9789007 0 1068900 -2.9789008 -2.9789008 0.11119802 0.084896516 0.10374749 0.14495006 -2.9789008 0 1069000 -2.9789009 -2.9789009 0.034311978 0.059289282 0.011999007 0.031647645 -2.9789009 0 1069100 -2.9789009 -2.9789009 -0.0008338098 0.00065525119 -0.0065710835 0.0034144029 -2.9789009 0 1069200 -2.9789009 -2.9789009 -0.00024875025 -0.00034726622 -0.00013999239 -0.00025899214 -2.9789009 0 1069258 -2.9789009 -2.9789009 -2.6971648e-07 1.2802986e-05 9.5238695e-06 -2.3136005e-05 -2.9789009 0 Loop time of 4.71299 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97873041847 -2.97890086273 -2.97890086273 Force two-norm initial, final = 0.0263652 8.91441e-08 Force max component initial, final = 0.0254718 3.1804e-08 Final line search alpha, max atom move = 0.5 1.5902e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5709 | 4.5709 | 4.5709 | 0.0 | 96.99 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.09 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.74 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 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: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069258 -2.9806256 -2.9806256 -6.6002305 0.69640202 -0.52744204 -19.969652 -2.9806256 0 1069300 -2.9808136 -2.9808136 -0.66911175 -0.90577256 -0.94207662 -0.15948608 -2.9808136 0 1069400 -2.9808235 -2.9808235 0.1905498 0.040883103 0.092291627 0.43847467 -2.9808235 0 1069500 -2.980824 -2.980824 0.098798576 0.12657139 0.14289144 0.026932905 -2.980824 0 1069600 -2.9808241 -2.9808241 -0.011843424 0.005298803 -0.0010906021 -0.039738473 -2.9808241 0 1069700 -2.9808241 -2.9808241 -0.00010857743 0.005655782 -0.0074178528 0.0014363386 -2.9808241 0 1069800 -2.9808241 -2.9808241 0.00071903888 0.00082854585 -0.00049840692 0.0018269777 -2.9808241 0 1069900 -2.9808241 -2.9808241 2.5836378e-05 2.8590966e-05 2.33858e-05 2.5532368e-05 -2.9808241 0 1069968 -2.9808241 -2.9808241 8.6319474e-08 3.4663774e-07 1.404021e-09 -8.9083342e-08 -2.9808241 0 Loop time of 4.81167 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9806255727 -2.9808241175 -2.9808241175 Force two-norm initial, final = 0.0283762 5.5337e-09 Force max component initial, final = 0.027437 1.31224e-09 Final line search alpha, max atom move = 0.5 6.56118e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6648 | 4.6648 | 4.6648 | 0.0 | 96.95 Neigh | 0.0056744 | 0.0056744 | 0.0056744 | 0.0 | 0.12 Comm | 0.036233 | 0.036233 | 0.036233 | 0.0 | 0.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.01 Other | | 0.1041 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069968 -2.9826144 -2.9826144 -6.5266289 0.41136365 -0.22078679 -19.770464 -2.9826144 0 1070000 -2.982803 -2.982803 -0.83817826 -1.2047231 -0.74133415 -0.56847758 -2.982803 0 1070100 -2.9828151 -2.9828151 0.75198421 0.70203327 0.86937382 0.68454553 -2.9828151 0 1070200 -2.9828177 -2.9828177 -0.067528233 -0.24506031 -0.039353774 0.081829381 -2.9828177 0 1070300 -2.9828182 -2.9828182 0.074423072 0.031727714 0.18150672 0.010034788 -2.9828182 0 1070400 -2.9828184 -2.9828184 -0.0070687764 0.056567925 -0.023966701 -0.053807553 -2.9828184 0 1070500 -2.9828184 -2.9828184 -9.4671216e-05 -0.00040202689 -0.00021246085 0.00033047408 -2.9828184 0 1070600 -2.9828184 -2.9828184 -6.5321941e-07 1.0500585e-06 2.4414354e-05 -2.742407e-05 -2.9828184 0 1070629 -2.9828184 -2.9828184 -2.5248934e-06 -2.2781699e-05 1.6873782e-05 -1.666764e-06 -2.9828184 0 Loop time of 4.35282 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 = -2.98261443394 -2.98281835863 -2.98281835863 Force two-norm initial, final = 0.0281218 3.99875e-08 Force max component initial, final = 0.0271492 3.12646e-08 Final line search alpha, max atom move = 1 3.12646e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2213 | 4.2213 | 4.2213 | 0.0 | 96.98 Neigh | 0.003567 | 0.003567 | 0.003567 | 0.0 | 0.08 Comm | 0.032892 | 0.032892 | 0.032892 | 0.0 | 0.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.09427 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070629 -2.9845315 -2.9845315 -6.3314502 -0.30873869 -0.085601407 -18.600011 -2.9845315 0 1070700 -2.9846991 -2.9846991 -0.45560657 -0.43765488 -0.54541313 -0.38375171 -2.9846991 0 1070800 -2.9847087 -2.9847087 -0.43741687 -0.65518912 -0.52105998 -0.13600153 -2.9847087 0 1070900 -2.9847107 -2.9847107 -0.19660671 -0.20020236 -0.28926738 -0.10035039 -2.9847107 0 1071000 -2.9847116 -2.9847116 0.0030822496 -0.011072196 -0.0077016678 0.028020613 -2.9847116 0 1071100 -2.9847117 -2.9847117 0.006056756 0.0047024409 0.0056415751 0.0078262521 -2.9847117 0 1071200 -2.9847117 -2.9847117 0.00036580441 0.00093529991 0.00069315463 -0.00053104129 -2.9847117 0 1071300 -2.9847117 -2.9847117 -9.381266e-05 -8.359047e-05 -5.3708809e-05 -0.0001441387 -2.9847117 0 1071333 -2.9847117 -2.9847117 -1.2930008e-06 -4.000002e-06 -4.7494159e-06 4.8704155e-06 -2.9847117 0 Loop time of 4.60598 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98453145447 -2.98471167446 -2.98471167446 Force two-norm initial, final = 0.0264523 2.14778e-08 Force max component initial, final = 0.025529 6.68533e-09 Final line search alpha, max atom move = 0.5 3.34266e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4659 | 4.4659 | 4.4659 | 0.0 | 96.96 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.08 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 0.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1002 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071333 -2.9861392 -2.9861392 -5.2168234 -1.0243594 0.44117113 -15.067282 -2.9861392 0 1071400 -2.9862552 -2.9862552 -0.34897013 0.78230553 -1.4619026 -0.36731332 -2.9862552 0 1071500 -2.9862577 -2.9862577 0.00019998149 -0.11287745 0.043097243 0.070380147 -2.9862577 0 1071600 -2.9862577 -2.9862577 0.00027856026 0.0013690254 -0.00014802607 -0.00038531859 -2.9862577 0 1071700 -2.9862577 -2.9862577 0.00024588822 0.00022955113 0.00025234627 0.00025576726 -2.9862577 0 1071742 -2.9862577 -2.9862577 -1.4210918e-08 -1.1851792e-06 1.7010148e-06 -5.5846833e-07 -2.9862577 0 Loop time of 2.6944 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98613916155 -2.98625770732 -2.98625770732 Force two-norm initial, final = 0.0214947 2.37538e-08 Force max component initial, final = 0.0206707 5.10412e-09 Final line search alpha, max atom move = 0.5 2.55206e-09 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6135 | 2.6135 | 2.6135 | 0.0 | 97.00 Neigh | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.06 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 0.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.05806 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 1071742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071742 -2.9871494 -2.9871494 -3.2560073 -1.7552005 1.1741992 -9.1870205 -2.9871494 0 1071800 -2.9871916 -2.9871916 -0.23610201 -0.56179404 -0.6559742 0.50946219 -2.9871916 0 1071900 -2.9871925 -2.9871925 0.0068660093 0.0081108783 0.0082404396 0.0042467099 -2.9871925 0 1072000 -2.9871925 -2.9871925 0.00011805124 0.0016133847 0.0014011923 -0.0026604233 -2.9871925 0 1072100 -2.9871925 -2.9871925 -7.1972855e-06 -2.0405715e-05 5.1717601e-06 -6.3579012e-06 -2.9871925 0 1072157 -2.9871925 -2.9871925 -4.5703666e-07 -5.1000867e-07 -4.1095176e-08 -8.2000613e-07 -2.9871925 0 Loop time of 2.8024 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98714937857 -2.98719246362 -2.98719246362 Force two-norm initial, final = 0.0133956 1.55518e-09 Force max component initial, final = 0.012599 1.12461e-09 Final line search alpha, max atom move = 0.5 5.62304e-10 Iterations, force evaluations = 415 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7178 | 2.7178 | 2.7178 | 0.0 | 96.98 Neigh | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 0.07 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.02 Other | | 0.06128 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 1072157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072157 -2.9873515 -2.9873515 -0.70134468 -2.4472648 1.9167993 -1.5735686 -2.9873515 0 1072200 -2.9873529 -2.9873529 0.069491809 -0.050727046 0.11473856 0.14446392 -2.9873529 0 1072300 -2.987353 -2.987353 0.0032363151 0.0010770168 0.0020911206 0.0065408081 -2.987353 0 1072400 -2.987353 -2.987353 0.0038052931 0.0057752501 -0.0016040171 0.0072446464 -2.987353 0 1072500 -2.987353 -2.987353 3.6370832e-05 7.3757787e-05 -0.00028139563 0.00031675034 -2.987353 0 1072513 -2.987353 -2.987353 3.0031965e-07 -8.9971605e-07 4.7291113e-06 -2.9284363e-06 -2.987353 0 Loop time of 2.30333 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9873515428 -2.98735298872 -2.98735298872 Force two-norm initial, final = 0.00481415 1.25897e-07 Force max component initial, final = 0.00335545 2.48785e-08 Final line search alpha, max atom move = 0.5 1.24392e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2347 | 2.2347 | 2.2347 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.02 Other | | 0.05041 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072513 -2.9867613 -2.9867613 1.9833598 -2.9472629 2.7985498 6.0987923 -2.9867613 0 1072600 -2.9867794 -2.9867794 -0.096707348 -0.1182497 -0.18266438 0.010792035 -2.9867794 0 1072700 -2.9867797 -2.9867797 -0.0057073772 -0.0099240768 0.013079407 -0.020277461 -2.9867797 0 1072800 -2.9867798 -2.9867798 0.011863879 0.007482887 0.013062602 0.015046149 -2.9867798 0 1072900 -2.9867798 -2.9867798 -0.00038646977 -0.0026586187 0.00086668713 0.00063252224 -2.9867798 0 1073000 -2.9867798 -2.9867798 -0.0010207531 -0.0010979844 -0.0013464638 -0.0006178112 -2.9867798 0 1073100 -2.9867798 -2.9867798 4.6804399e-05 -8.9469025e-05 7.9266859e-06 0.00022195554 -2.9867798 0 1073130 -2.9867798 -2.9867798 1.0238487e-05 -4.6499821e-05 -2.4097876e-06 7.962507e-05 -2.9867798 0 Loop time of 4.16553 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 = -2.98676134817 -2.98677975502 -2.98677975502 Force two-norm initial, final = 0.0103248 1.3811e-07 Force max component initial, final = 0.00836171 1.09164e-07 Final line search alpha, max atom move = 1 1.09164e-07 Iterations, force evaluations = 617 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0414 | 4.0414 | 4.0414 | 0.0 | 97.02 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.05 Comm | 0.031422 | 0.031422 | 0.031422 | 0.0 | 0.75 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.02 Other | | 0.08978 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073130 -2.9856196 -2.9856196 4.1718359 -2.8981174 3.2227764 12.190849 -2.9856196 0 1073200 -2.9856846 -2.9856846 -0.31197271 -0.21249937 -0.26480996 -0.45860881 -2.9856846 0 1073300 -2.9856857 -2.9856857 -0.15966614 -0.26391356 -0.23196831 0.016883438 -2.9856857 0 1073400 -2.9856859 -2.9856859 -0.002009357 0.058054269 -0.031034362 -0.033047977 -2.9856859 0 1073500 -2.9856859 -2.9856859 0.071326755 0.069460195 0.13446429 0.010055778 -2.9856859 0 1073569 -2.9856859 -2.9856859 -0.001124442 -0.00034533657 -0.0022572223 -0.00077076716 -2.9856859 0 Loop time of 2.85658 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98561962408 -2.9856859125 -2.9856859125 Force two-norm initial, final = 0.0183385 3.70538e-06 Force max component initial, final = 0.0167163 3.09556e-06 Final line search alpha, max atom move = 1 3.09556e-06 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.77 | 2.77 | 2.77 | 0.0 | 96.97 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.14 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 0.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Other | | 0.06091 | | | 2.13 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: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073569 -2.9842266 -2.9842266 5.1491178 -3.0952006 3.2631794 15.279374 -2.9842266 0 1073600 -2.9843206 -2.9843206 0.35791323 -0.36658368 -0.57211496 2.0124383 -2.9843206 0 1073700 -2.9843277 -2.9843277 0.032057379 -0.0072133421 -0.014567122 0.1179526 -2.9843277 0 1073800 -2.9843282 -2.9843282 0.032411147 0.072319754 0.064514235 -0.039600549 -2.9843282 0 1073900 -2.9843283 -2.9843283 -0.040834828 -0.047472693 -0.045593913 -0.029437878 -2.9843283 0 1074000 -2.9843284 -2.9843284 -0.0012075794 -0.0020154729 0.00093631761 -0.0025435828 -2.9843284 0 1074100 -2.9843284 -2.9843284 -0.001260417 -0.00069050116 -0.0004335972 -0.0026571526 -2.9843284 0 1074185 -2.9843284 -2.9843284 2.6264014e-05 8.9968806e-05 3.9642252e-05 -5.0819018e-05 -2.9843284 0 Loop time of 3.95223 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98422656525 -2.9843283788 -2.9843283788 Force two-norm initial, final = 0.0226125 1.53118e-07 Force max component initial, final = 0.0209566 1.23457e-07 Final line search alpha, max atom move = 1 1.23457e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8316 | 3.8316 | 3.8316 | 0.0 | 96.95 Neigh | 0.004303 | 0.004303 | 0.004303 | 0.0 | 0.11 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 0.76 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.02 Other | | 0.08543 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074185 -2.9828118 -2.9828118 5.6422813 -2.6030595 3.0534716 16.476432 -2.9828118 0 1074200 -2.9829033 -2.9829033 0.31448875 0.28404551 0.17882554 0.4805952 -2.9829033 0 1074300 -2.9829217 -2.9829217 0.19477451 0.15195455 0.2767989 0.15557008 -2.9829217 0 1074400 -2.9829237 -2.9829237 0.091369353 0.19731033 -0.0051851601 0.081982885 -2.9829237 0 1074500 -2.982924 -2.982924 0.11508445 0.20369771 0.030281888 0.11127374 -2.982924 0 1074600 -2.982924 -2.982924 0.0026491096 0.0040775654 -0.033463476 0.03733324 -2.982924 0 1074700 -2.982924 -2.982924 0.001073038 0.0020170445 -0.0085811812 0.0097832508 -2.982924 0 1074800 -2.982924 -2.982924 0.00092421127 0.00061680785 -0.0061512023 0.0083070283 -2.982924 0 1074900 -2.982924 -2.982924 -0.00083118457 0.00013607089 -0.00089804872 -0.0017315759 -2.982924 0 1075000 -2.982924 -2.982924 -0.00077819176 -0.00027662019 -0.00057701992 -0.0014809352 -2.982924 0 1075100 -2.982924 -2.982924 -0.00031843769 0.00018866352 -0.0011072 -3.6776633e-05 -2.982924 0 1075136 -2.982924 -2.982924 -0.0001516604 -0.00027687645 -1.6004024e-05 -0.00016210074 -2.982924 0 Loop time of 6.1606 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 = -2.98281178619 -2.98292403483 -2.98292403483 Force two-norm initial, final = 0.0240566 4.66549e-07 Force max component initial, final = 0.0226055 3.80054e-07 Final line search alpha, max atom move = 1 3.80054e-07 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9744 | 5.9744 | 5.9744 | 0.0 | 96.98 Neigh | 0.0044966 | 0.0044966 | 0.0044966 | 0.0 | 0.07 Comm | 0.046946 | 0.046946 | 0.046946 | 0.0 | 0.76 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.02 Other | | 0.1335 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075136 -2.9815129 -2.9815129 5.1713482 -2.4417236 2.6380646 15.317704 -2.9815129 0 1075200 -2.9816051 -2.9816051 -0.80391437 0.2283173 -1.1526502 -1.4874102 -2.9816051 0 1075300 -2.9816105 -2.9816105 0.07452813 0.20543623 -0.0014131347 0.019561298 -2.9816105 0 1075400 -2.981611 -2.981611 -0.099713614 -0.091420102 -0.034773002 -0.17294774 -2.981611 0 1075500 -2.9816111 -2.9816111 0.078309359 0.068600274 0.061155942 0.10517186 -2.9816111 0 1075600 -2.9816111 -2.9816111 -0.0025001112 -0.0013547344 -0.0013695199 -0.0047760793 -2.9816111 0 1075700 -2.9816111 -2.9816111 0.00015331291 -5.4356384e-07 4.6456534e-05 0.00041402576 -2.9816111 0 1075800 -2.9816111 -2.9816111 -2.2269179e-06 -5.9541982e-07 -1.807519e-07 -5.904582e-06 -2.9816111 0 1075842 -2.9816111 -2.9816111 7.6664728e-10 2.7448704e-07 -2.9178642e-07 1.9599322e-08 -2.9816111 0 Loop time of 4.71153 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9815128733 -2.98161105855 -2.98161105855 Force two-norm initial, final = 0.0223371 8.57778e-10 Force max component initial, final = 0.0210231 4.00579e-10 Final line search alpha, max atom move = 0.5 2.0029e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5668 | 4.5668 | 4.5668 | 0.0 | 96.93 Neigh | 0.0055068 | 0.0055068 | 0.0055068 | 0.0 | 0.12 Comm | 0.03597 | 0.03597 | 0.03597 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.1024 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075842 -2.9803977 -2.9803977 4.5672828 -1.9165581 2.2112063 13.4072 -2.9803977 0 1075900 -2.9804698 -2.9804698 -0.052300418 -0.27529382 0.015937236 0.10245533 -2.9804698 0 1076000 -2.9804717 -2.9804717 0.13438952 0.24054083 0.010727098 0.15190062 -2.9804717 0 1076100 -2.9804722 -2.9804722 0.0053794805 0.11719826 -0.032275823 -0.068783991 -2.9804722 0 1076200 -2.9804725 -2.9804725 0.12469105 0.20383814 0.29226496 -0.12202995 -2.9804725 0 1076300 -2.9804726 -2.9804726 0.0092043455 0.0069805062 0.0029790075 0.017653523 -2.9804726 0 1076400 -2.9804726 -2.9804726 -0.0013427091 -0.0021366764 -0.0015365044 -0.00035494651 -2.9804726 0 1076500 -2.9804726 -2.9804726 -0.0011411458 0.00091005752 -0.0004053932 -0.0039281017 -2.9804726 0 1076551 -2.9804726 -2.9804726 1.149227e-07 -9.0115853e-05 -6.7654428e-05 0.00015811505 -2.9804726 0 Loop time of 4.67402 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98039765197 -2.98047259668 -2.98047259668 Force two-norm initial, final = 0.0194794 3.08205e-07 Force max component initial, final = 0.0184071 2.17075e-07 Final line search alpha, max atom move = 0.5 1.08538e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5323 | 4.5323 | 4.5323 | 0.0 | 96.97 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.08 Comm | 0.035845 | 0.035845 | 0.035845 | 0.0 | 0.77 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.02 Other | | 0.1015 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076551 -2.9795006 -2.9795006 3.7050326 -1.5778415 1.7507493 10.94219 -2.9795006 0 1076600 -2.9795492 -2.9795492 -0.49296711 -0.97192623 -1.1291796 0.62220449 -2.9795492 0 1076700 -2.9795504 -2.9795504 -0.011488136 0.00419244 -0.021728145 -0.016928704 -2.9795504 0 1076800 -2.9795504 -2.9795504 0.0065011413 0.006095521 0.0072175039 0.0061903991 -2.9795504 0 1076900 -2.9795504 -2.9795504 -0.00065000141 -0.0017971778 7.4361336e-05 -0.00022718776 -2.9795504 0 1077000 -2.9795504 -2.9795504 -0.00042546497 -0.000448853 -0.00043223264 -0.00039530927 -2.9795504 0 1077100 -2.9795504 -2.9795504 -5.3317076e-07 -3.6325577e-06 1.939387e-06 9.3658445e-08 -2.9795504 0 1077200 -2.9795504 -2.9795504 1.7466792e-08 3.7658066e-09 1.9761506e-08 2.8873062e-08 -2.9795504 0 1077265 -2.9795504 -2.9795504 1.7810872e-09 8.7289792e-10 2.8287812e-09 1.6415824e-09 -2.9795504 0 Loop time of 4.71529 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950064074 -2.97955043013 -2.97955043013 Force two-norm initial, final = 0.0158805 4.99402e-12 Force max component initial, final = 0.0150274 3.88574e-12 Final line search alpha, max atom move = 0.5 1.94287e-12 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5728 | 4.5728 | 4.5728 | 0.0 | 96.98 Neigh | 0.0038404 | 0.0038404 | 0.0038404 | 0.0 | 0.08 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 0.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.1021 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077265 -2.9788361 -2.9788361 2.7416222 -1.1502281 1.2787244 8.0963702 -2.9788361 0 1077300 -2.9788624 -2.9788624 -0.093910462 -0.23571841 -0.14809482 0.10208185 -2.9788624 0 1077400 -2.9788638 -2.9788638 -0.061697345 -0.013403703 -0.075538556 -0.096149776 -2.9788638 0 1077500 -2.9788638 -2.9788638 -9.7864044e-05 0.0075612122 0.0032894614 -0.011144266 -2.9788638 0 1077600 -2.9788638 -2.9788638 8.7456072e-05 8.5346673e-05 0.00014833661 2.8684939e-05 -2.9788638 0 1077620 -2.9788638 -2.9788638 -4.2166451e-08 -1.3071442e-06 6.9950089e-07 4.8114393e-07 -2.9788638 0 Loop time of 2.36465 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97883607643 -2.9788637765 -2.9788637765 Force two-norm initial, final = 0.0117449 5.95281e-08 Force max component initial, final = 0.0111219 1.70683e-08 Final line search alpha, max atom move = 0.5 8.53416e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2909 | 2.2909 | 2.2909 | 0.0 | 96.88 Neigh | 0.0039883 | 0.0039883 | 0.0039883 | 0.0 | 0.17 Comm | 0.018024 | 0.018024 | 0.018024 | 0.0 | 0.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.02 Other | | 0.05133 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077620 -2.9784094 -2.9784094 1.7516441 -0.73098949 0.78184942 5.2040724 -2.9784094 0 1077700 -2.9784206 -2.9784206 -0.084145294 -0.15967387 0.028457626 -0.12121964 -2.9784206 0 1077800 -2.978421 -2.978421 -0.045546068 -0.022962001 -0.13211273 0.018436528 -2.978421 0 1077900 -2.978421 -2.978421 0.0052453353 0.011800985 0.0034766253 0.00045839573 -2.978421 0 1078000 -2.978421 -2.978421 -0.0030805339 -0.0044163143 -0.00031066431 -0.004514623 -2.978421 0 1078100 -2.978421 -2.978421 0.00036337925 0.00056936842 0.0011411532 -0.00062038388 -2.978421 0 1078200 -2.978421 -2.978421 0.00046944003 0.00045937157 0.00030486813 0.00064408041 -2.978421 0 1078300 -2.978421 -2.978421 -5.0982358e-06 -0.00011227902 5.7898929e-05 3.9085388e-05 -2.978421 0 1078330 -2.978421 -2.978421 4.0094548e-06 9.7665884e-06 -9.9060376e-06 1.2167814e-05 -2.978421 0 Loop time of 4.58769 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97840935021 -2.9784209885 -2.9784209885 Force two-norm initial, final = 0.00753827 2.74978e-08 Force max component initial, final = 0.00715012 1.67178e-08 Final line search alpha, max atom move = 0.5 8.35892e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4507 | 4.4507 | 4.4507 | 0.0 | 97.01 Neigh | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.05 Comm | 0.034751 | 0.034751 | 0.034751 | 0.0 | 0.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.09923 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078330 -2.9782232 -2.9782232 0.70825767 -0.42610381 0.27753216 2.2733447 -2.9782232 0 1078400 -2.9782254 -2.9782254 -0.009817799 -0.024779494 0.0046634472 -0.0093373499 -2.9782254 0 1078500 -2.9782254 -2.9782254 0.0011261941 0.00046837763 0.0020815681 0.00082863663 -2.9782254 0 1078600 -2.9782254 -2.9782254 -1.3612021e-05 -8.6333531e-05 2.0144291e-05 2.5353177e-05 -2.9782254 0 1078700 -2.9782254 -2.9782254 -1.2436776e-09 -1.2826076e-06 8.1680993e-07 4.6206666e-07 -2.9782254 0 1078726 -2.9782254 -2.9782254 -6.2448002e-06 -9.6971246e-06 -1.5458319e-06 -7.4914441e-06 -2.9782254 0 Loop time of 2.63407 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97822318541 -2.97822543536 -2.97822543536 Force two-norm initial, final = 0.00330615 1.70284e-08 Force max component initial, final = 0.00312385 1.33258e-08 Final line search alpha, max atom move = 1 1.33258e-08 Iterations, force evaluations = 396 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5578 | 2.5578 | 2.5578 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 0.73 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Other | | 0.05657 | | | 2.15 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: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078726 -2.9782764 -2.9782764 -0.18824748 0.080896711 -0.082349126 -0.56329002 -2.9782764 0 1078800 -2.9782765 -2.9782765 0.0086270244 -0.005013446 0.022764934 0.0081295853 -2.9782765 0 1078900 -2.9782765 -2.9782765 -0.0045183991 -0.0026354879 -0.0075566435 -0.0033630658 -2.9782765 0 1079000 -2.9782765 -2.9782765 0.00030985231 0.0021312386 0.00095791748 -0.0021595992 -2.9782765 0 1079083 -2.9782765 -2.9782765 9.3434144e-06 1.3616895e-05 1.1903419e-05 2.5099292e-06 -2.9782765 0 Loop time of 2.39534 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97827639817 -2.97827653592 -2.97827653592 Force two-norm initial, final = 0.000815132 3.65201e-08 Force max component initial, final = 0.000774069 1.87119e-08 Final line search alpha, max atom move = 1 1.87119e-08 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3254 | 2.3254 | 2.3254 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Other | | 0.05163 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079083 -2.9785696 -2.9785696 -1.1324931 0.56151558 -0.46838747 -3.4906073 -2.9785696 0 1079100 -2.978574 -2.978574 0.14995416 0.24024383 0.3265252 -0.11690656 -2.978574 0 1079200 -2.9785746 -2.9785746 -0.051257819 -0.067457606 -0.042997025 -0.043318827 -2.9785746 0 1079300 -2.9785747 -2.9785747 0.0041657763 0.00059967753 0.0039170412 0.0079806103 -2.9785747 0 1079400 -2.9785747 -2.9785747 -0.00021130888 9.1022247e-05 0.00056278182 -0.0012877307 -2.9785747 0 1079403 -2.9785747 -2.9785747 -0.0005492661 -0.00052962018 -0.00039469174 -0.00072348637 -2.9785747 0 Loop time of 2.12346 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97856956302 -2.97857465805 -2.97857465805 Force two-norm initial, final = 0.00504573 1.42399e-06 Force max component initial, final = 0.0047967 9.94203e-07 Final line search alpha, max atom move = 1 9.94203e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.061 | 2.061 | 2.061 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 0.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.02 Other | | 0.0461 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079403 -2.9791033 -2.9791033 -1.9725148 0.88656992 -0.8299783 -5.9741359 -2.9791033 0 1079500 -2.9791195 -2.9791195 -0.017008289 0.058521175 -0.017878256 -0.091667786 -2.9791195 0 1079600 -2.9791197 -2.9791197 -0.0018957998 0.0085185171 -0.0092674531 -0.0049384634 -2.9791197 0 1079700 -2.9791197 -2.9791197 -0.0044724413 0.0034787255 -0.0208459 0.0039498503 -2.9791197 0 1079800 -2.9791197 -2.9791197 0.0010831798 0.0014880092 0.0013927042 0.0003688261 -2.9791197 0 1079900 -2.9791197 -2.9791197 -0.0019453917 -0.00069253489 -0.0045436078 -0.00060003246 -2.9791197 0 1080000 -2.9791197 -2.9791197 -5.4598572e-05 -0.00013425692 -2.4512618e-05 -5.0261778e-06 -2.9791197 0 1080100 -2.9791197 -2.9791197 -1.8967234e-05 -9.0821543e-06 2.4200996e-05 -7.2020542e-05 -2.9791197 0 1080118 -2.9791197 -2.9791197 6.3067765e-08 1.1331631e-06 -4.4849923e-07 -4.9546061e-07 -2.9791197 0 Loop time of 4.65972 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97910330849 -2.97911969959 -2.97911969959 Force two-norm initial, final = 0.00865112 5.13525e-09 Force max component initial, final = 0.00820881 1.55677e-09 Final line search alpha, max atom move = 0.5 7.78384e-10 Iterations, force evaluations = 715 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5202 | 4.5202 | 4.5202 | 0.0 | 97.01 Neigh | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.04 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 0.76 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.1014 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080118 -2.9798715 -2.9798715 -2.8500075 1.2374299 -1.2938964 -8.493556 -2.9798715 0 1080200 -2.9799044 -2.9799044 -0.50940692 -0.92089422 0.035442231 -0.64276877 -2.9799044 0 1080300 -2.9799053 -2.9799053 -0.0026007476 -0.026763587 -0.0052282874 0.024189632 -2.9799053 0 1080400 -2.9799053 -2.9799053 0.01152332 0.019636513 0.0056692676 0.0092641788 -2.9799053 0 1080500 -2.9799053 -2.9799053 -0.00025224797 -0.00015167465 -0.001030853 0.00042578377 -2.9799053 0 1080600 -2.9799053 -2.9799053 4.6384672e-05 -0.00016716424 9.6483035e-05 0.00020983522 -2.9799053 0 1080700 -2.9799053 -2.9799053 0.00046385123 0.00043906789 0.00027433917 0.00067814663 -2.9799053 0 1080800 -2.9799053 -2.9799053 2.5163672e-05 4.7608876e-05 1.0926275e-05 1.6955865e-05 -2.9799053 0 1080835 -2.9799053 -2.9799053 4.5907199e-07 2.5901715e-06 -2.4913723e-06 1.2784168e-06 -2.9799053 0 Loop time of 4.72601 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97987152435 -2.97990527567 -2.97990527567 Force two-norm initial, final = 0.0123164 7.60786e-09 Force max component initial, final = 0.0116689 3.55764e-09 Final line search alpha, max atom move = 0.5 1.77882e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5849 | 4.5849 | 4.5849 | 0.0 | 97.01 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.04 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 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 : 1080835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080835 -2.9808653 -2.9808653 -3.6542435 1.5201574 -1.7105908 -10.772297 -2.9808653 0 1080900 -2.9809175 -2.9809175 -0.59101341 -0.1786006 -0.75964735 -0.83479227 -2.9809175 0 1081000 -2.9809203 -2.9809203 -0.11606554 -0.07160156 0.13809736 -0.41469243 -2.9809203 0 1081100 -2.9809207 -2.9809207 -0.019116042 -0.084258395 0.043113637 -0.016203367 -2.9809207 0 1081200 -2.9809207 -2.9809207 -0.0098222111 -0.011978582 -0.020997436 0.0035093852 -2.9809207 0 1081300 -2.9809207 -2.9809207 -0.004076461 -0.022997143 0.017957112 -0.0071893516 -2.9809207 0 1081400 -2.9809207 -2.9809207 0.01215701 0.018515874 0.0069195539 0.011035602 -2.9809207 0 1081500 -2.9809207 -2.9809207 0.00018800162 -0.00065864449 0.001021896 0.00020075332 -2.9809207 0 1081600 -2.9809207 -2.9809207 3.46808e-05 1.1552322e-05 8.2211613e-05 1.0278466e-05 -2.9809207 0 1081700 -2.9809207 -2.9809207 2.4662503e-05 6.233564e-05 -5.9152584e-06 1.7567128e-05 -2.9809207 0 1081800 -2.9809207 -2.9809207 4.1278972e-07 6.0808041e-07 3.2709482e-07 3.0319392e-07 -2.9809207 0 1081878 -2.9809207 -2.9809207 3.502471e-07 7.8602368e-07 2.665518e-07 -1.8341883e-09 -2.9809207 0 Loop time of 6.8455 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9808653292 -2.98092070124 -2.98092070124 Force two-norm initial, final = 0.0156268 1.22062e-09 Force max component initial, final = 0.0147964 1.0793e-09 Final line search alpha, max atom move = 1 1.0793e-09 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6402 | 6.6402 | 6.6402 | 0.0 | 97.00 Neigh | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.03 Comm | 0.052419 | 0.052419 | 0.052419 | 0.0 | 0.77 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.02 Other | | 0.1494 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1081878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081878 -2.9820609 -2.9820609 -4.2616517 1.8884398 -2.0574081 -12.615987 -2.9820609 0 1081900 -2.9821317 -2.9821317 -0.18922508 -0.75879889 0.16691358 0.024210066 -2.9821317 0 1082000 -2.9821384 -2.9821384 -0.036805984 -0.10275681 -0.077946784 0.070285646 -2.9821384 0 1082100 -2.9821386 -2.9821386 -0.053268308 0.037846394 -0.086232172 -0.11141915 -2.9821386 0 1082200 -2.9821387 -2.9821387 0.024248411 0.043816536 0.049688335 -0.020759637 -2.9821387 0 1082300 -2.9821387 -2.9821387 0.0062610696 0.0069299981 0.0068366254 0.0050165852 -2.9821387 0 1082400 -2.9821387 -2.9821387 -0.0019535392 0.0022816212 -0.0055381619 -0.0026040767 -2.9821387 0 1082500 -2.9821387 -2.9821387 -0.0025943925 -0.0076672338 0.0017100018 -0.0018259455 -2.9821387 0 1082600 -2.9821387 -2.9821387 -7.7725155e-07 -4.705122e-06 2.5635608e-05 -2.3262241e-05 -2.9821387 0 1082604 -2.9821387 -2.9821387 3.7368743e-06 5.6709815e-06 3.2913306e-06 2.2483108e-06 -2.9821387 0 Loop time of 4.76648 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98206086624 -2.98213866906 -2.98213866906 Force two-norm initial, final = 0.018339 6.43567e-08 Force max component initial, final = 0.0173242 1.22288e-08 Final line search alpha, max atom move = 0.5 6.11441e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6223 | 4.6223 | 4.6223 | 0.0 | 96.98 Neigh | 0.0034895 | 0.0034895 | 0.0034895 | 0.0 | 0.07 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 0.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.1036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082604 -2.9834079 -2.9834079 -4.6960962 2.184411 -2.4221222 -13.850577 -2.9834079 0 1082700 -2.9835031 -2.9835031 -0.034854688 0.039909553 -0.16716888 0.022695269 -2.9835031 0 1082800 -2.9835036 -2.9835036 0.0092348041 0.082061588 -0.074773328 0.020416152 -2.9835036 0 1082900 -2.9835036 -2.9835036 -0.0097810226 -0.01133715 -0.012626466 -0.005379452 -2.9835036 0 1083000 -2.9835036 -2.9835036 0.0017438048 0.0011784954 0.0021915235 0.0018613955 -2.9835036 0 1083099 -2.9835036 -2.9835036 0.00010403166 -0.00013622487 0.00020700268 0.00024131716 -2.9835036 0 Loop time of 3.30097 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98340785725 -2.98350364241 -2.98350364241 Force two-norm initial, final = 0.020197 5.22513e-07 Force max component initial, final = 0.0190135 3.31286e-07 Final line search alpha, max atom move = 0.5 1.65643e-07 Iterations, force evaluations = 495 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1986 | 3.1986 | 3.1986 | 0.0 | 96.90 Neigh | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 0.14 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 0.76 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.02 Other | | 0.07191 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083099 -2.9848118 -2.9848118 -4.9119855 2.3374085 -2.743831 -14.329534 -2.9848118 0 1083100 -2.9848165 -2.9848165 2.2830736 4.2270368 2.3054711 0.316713 -2.9848165 0 1083200 -2.9849124 -2.9849124 0.57971523 0.28628313 0.21725065 1.2356119 -2.9849124 0 1083300 -2.9849135 -2.9849135 0.024213001 0.041463421 0.040453441 -0.0092778579 -2.9849135 0 1083400 -2.9849136 -2.9849136 -0.0010001347 0.0021124873 0.0048191649 -0.0099320564 -2.9849136 0 1083500 -2.9849136 -2.9849136 0.00033673136 -0.0014602252 0.00083052453 0.0016398947 -2.9849136 0 1083600 -2.9849136 -2.9849136 0.0014291269 0.003584377 -0.00058087234 0.0012838761 -2.9849136 0 1083700 -2.9849136 -2.9849136 -0.00043202403 0.00031709623 -0.0011551309 -0.00045803744 -2.9849136 0 1083800 -2.9849136 -2.9849136 2.5582265e-05 0.00014330442 -6.8072322e-05 1.5146977e-06 -2.9849136 0 1083806 -2.9849136 -2.9849136 -7.839538e-07 -4.3337618e-06 -9.5927068e-06 1.1574607e-05 -2.9849136 0 Loop time of 4.76055 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98481183332 -2.9849135594 -2.9849135594 Force two-norm initial, final = 0.0209515 1.91742e-07 Force max component initial, final = 0.0196643 3.89661e-08 Final line search alpha, max atom move = 0.5 1.9483e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6173 | 4.6173 | 4.6173 | 0.0 | 96.99 Neigh | 0.004251 | 0.004251 | 0.004251 | 0.0 | 0.09 Comm | 0.035446 | 0.035446 | 0.035446 | 0.0 | 0.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.1026 | | | 2.16 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: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083806 -2.9861139 -2.9861139 -4.3335067 2.6046532 -2.8659883 -12.739185 -2.9861139 0 1083900 -2.9861947 -2.9861947 0.060771715 0.61013464 -0.53611237 0.10829287 -2.9861947 0 1084000 -2.9861972 -2.9861972 -0.10283609 -0.18780577 0.15602049 -0.27672297 -2.9861972 0 1084100 -2.9861973 -2.9861973 -0.064097851 -0.05450308 -0.10964451 -0.028145963 -2.9861973 0 1084200 -2.9861973 -2.9861973 0.067900421 0.07010648 0.047862838 0.085731944 -2.9861973 0 1084300 -2.9861973 -2.9861973 0.0043301736 0.0067958922 0.0053711166 0.0008235121 -2.9861973 0 1084400 -2.9861973 -2.9861973 -7.3727209e-05 -0.00060826541 -0.0004930824 0.00088016618 -2.9861973 0 1084500 -2.9861973 -2.9861973 -0.00028300785 -0.00023069279 3.4080673e-05 -0.00065241142 -2.9861973 0 1084512 -2.9861973 -2.9861973 -5.1869202e-08 5.9477758e-06 -4.2886561e-06 -1.8147273e-06 -2.9861973 0 Loop time of 4.6038 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98611392482 -2.98619733325 -2.98619733325 Force two-norm initial, final = 0.0188894 5.77527e-08 Force max component initial, final = 0.0174758 1.02492e-08 Final line search alpha, max atom move = 0.5 5.12461e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4633 | 4.4633 | 4.4633 | 0.0 | 96.95 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.09 Comm | 0.035166 | 0.035166 | 0.035166 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.02 Other | | 0.1003 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084512 -2.9870711 -2.9870711 -3.1647451 2.6265896 -2.8190844 -9.3017405 -2.9870711 0 1084600 -2.9871137 -2.9871137 0.020233218 -0.23455874 0.30608868 -0.01083029 -2.9871137 0 1084700 -2.9871152 -2.9871152 0.092720721 0.036106639 0.10165264 0.14040288 -2.9871152 0 1084800 -2.9871153 -2.9871153 0.0017243412 0.062825877 -0.050492609 -0.0071602446 -2.9871153 0 1084900 -2.9871153 -2.9871153 0.011652689 0.02658196 0.021606614 -0.013230507 -2.9871153 0 1085000 -2.9871153 -2.9871153 0.001631195 0.0033788869 0.0020864841 -0.000571786 -2.9871153 0 1085100 -2.9871153 -2.9871153 8.0344627e-06 1.3351897e-05 3.345395e-05 -2.2702459e-05 -2.9871153 0 1085200 -2.9871153 -2.9871153 2.2420698e-05 4.9471661e-05 7.1119345e-05 -5.3328913e-05 -2.9871153 0 1085219 -2.9871153 -2.9871153 2.3579699e-07 3.0678779e-07 2.1115463e-07 1.8944854e-07 -2.9871153 0 Loop time of 4.70904 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98707113068 -2.98711532337 -2.98711532337 Force two-norm initial, final = 0.0142491 5.79145e-09 Force max component initial, final = 0.0127565 1.11889e-09 Final line search alpha, max atom move = 0.5 5.59447e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.566 | 4.566 | 4.566 | 0.0 | 96.96 Neigh | 0.0039282 | 0.0039282 | 0.0039282 | 0.0 | 0.08 Comm | 0.035668 | 0.035668 | 0.035668 | 0.0 | 0.76 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1025 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085219 -2.9874079 -2.9874079 -1.0008667 2.6011292 -2.4448667 -3.1588625 -2.9874079 0 1085300 -2.9874134 -2.9874134 0.0083102992 -0.0040415138 -0.0082526286 0.03722504 -2.9874134 0 1085400 -2.9874134 -2.9874134 -0.0048102111 -0.008091243 -0.0052400364 -0.0010993538 -2.9874134 0 1085500 -2.9874134 -2.9874134 -5.0993625e-05 2.1422487e-06 0.00013981127 -0.00029493439 -2.9874134 0 1085589 -2.9874134 -2.9874134 -6.9240053e-07 -5.5363345e-06 5.5757183e-06 -2.1165854e-06 -2.9874134 0 Loop time of 2.42717 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98740794106 -2.98741337009 -2.98741337009 Force two-norm initial, final = 0.00664767 2.24795e-08 Force max component initial, final = 0.00433117 7.64533e-09 Final line search alpha, max atom move = 0.5 3.82266e-09 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3557 | 2.3557 | 2.3557 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Other | | 0.0527 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085589 -2.9869241 -2.9869241 1.8471169 2.3500859 -1.7687111 4.9599759 -2.9869241 0 1085600 -2.9869336 -2.9869336 0.16552025 0.23276942 0.043940561 0.21985076 -2.9869336 0 1085700 -2.9869356 -2.9869356 0.052030735 -0.093601958 0.31161184 -0.061917677 -2.9869356 0 1085800 -2.9869356 -2.9869356 0.0037700943 -0.0028070469 0.012787439 0.0013298907 -2.9869356 0 1085900 -2.9869356 -2.9869356 0.0097651372 -0.0026716407 0.019201916 0.012765137 -2.9869356 0 1086000 -2.9869356 -2.9869356 -0.00029595989 0.0014049275 -0.0019381961 -0.00035461107 -2.9869356 0 1086100 -2.9869356 -2.9869356 -0.0001797817 -0.0012814265 0.00024346747 0.00049861392 -2.9869356 0 1086141 -2.9869356 -2.9869356 -0.0004365699 -0.00072792584 -0.00014912128 -0.00043266258 -2.9869356 0 Loop time of 3.73917 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98692414791 -2.98693564671 -2.98693564671 Force two-norm initial, final = 0.00812642 1.18089e-06 Force max component initial, final = 0.00680028 9.98063e-07 Final line search alpha, max atom move = 1 9.98063e-07 Iterations, force evaluations = 552 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6292 | 3.6292 | 3.6292 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 0.74 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Other | | 0.08149 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086141 -2.9856483 -2.9856483 4.6185422 1.6970907 -1.0244479 13.182984 -2.9856483 0 1086200 -2.9857224 -2.9857224 -0.22259956 -1.1279379 0.058916238 0.40122297 -2.9857224 0 1086300 -2.985726 -2.985726 0.21469701 0.28050403 0.20174543 0.16184157 -2.985726 0 1086400 -2.9857262 -2.9857262 -0.044573158 -0.057835826 0.054101506 -0.12998515 -2.9857262 0 1086500 -2.9857263 -2.9857263 0.01624937 0.053478267 0.040468736 -0.045198893 -2.9857263 0 1086600 -2.9857263 -2.9857263 0.0035584215 -0.010920314 -0.010940778 0.032536357 -2.9857263 0 1086700 -2.9857263 -2.9857263 -2.8555571e-05 -1.3728768e-05 -1.8374885e-06 -7.0100457e-05 -2.9857263 0 1086800 -2.9857263 -2.9857263 1.2022817e-07 9.182397e-08 1.5160095e-07 1.1725959e-07 -2.9857263 0 1086846 -2.9857263 -2.9857263 -1.1307797e-08 2.6821198e-07 -4.3955024e-08 -2.5818035e-07 -2.9857263 0 Loop time of 4.62718 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98564826165 -2.98572630996 -2.98572630996 Force two-norm initial, final = 0.0189663 5.48866e-10 Force max component initial, final = 0.0180763 3.67884e-10 Final line search alpha, max atom move = 0.5 1.83942e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4855 | 4.4855 | 4.4855 | 0.0 | 96.94 Neigh | 0.0052199 | 0.0052199 | 0.0052199 | 0.0 | 0.11 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086846 -2.983841 -2.983841 6.8201772 0.93218066 -0.23756971 19.765921 -2.983841 0 1086900 -2.9840042 -2.9840042 0.37788578 1.2802261 0.11009143 -0.25666019 -2.9840042 0 1087000 -2.9840058 -2.9840058 -0.032415975 -0.13417052 -0.024703688 0.061626286 -2.9840058 0 1087100 -2.9840058 -2.9840058 0.0024131363 -0.0026473074 0.041513388 -0.031626672 -2.9840058 0 1087200 -2.9840058 -2.9840058 -6.6419656e-05 0.0003572166 -0.00028786749 -0.00026860808 -2.9840058 0 1087300 -2.9840058 -2.9840058 0.00020403865 0.0002940845 -0.0001876364 0.00050566785 -2.9840058 0 1087400 -2.9840058 -2.9840058 -0.00036892384 -0.00032706558 -0.00039267553 -0.00038703042 -2.9840058 0 1087500 -2.9840058 -2.9840058 9.7745054e-05 0.00016329041 0.00019644724 -6.6502491e-05 -2.9840058 0 1087552 -2.9840058 -2.9840058 -1.3711438e-07 -9.064078e-07 2.6280379e-06 -2.1329732e-06 -2.9840058 0 Loop time of 4.69272 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98384097316 -2.9840058363 -2.9840058363 Force two-norm initial, final = 0.0281611 1.35974e-07 Force max component initial, final = 0.0271103 2.58754e-08 Final line search alpha, max atom move = 0.5 1.29377e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5482 | 4.5482 | 4.5482 | 0.0 | 96.92 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 0.12 Comm | 0.035801 | 0.035801 | 0.035801 | 0.0 | 0.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.02 Other | | 0.1021 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087552 -2.9818188 -2.9818188 7.9814791 0.15176484 0.2669547 23.525718 -2.9818188 0 1087600 -2.9820348 -2.9820348 0.28459862 0.044435465 1.110208 -0.30084763 -2.9820348 0 1087700 -2.9820419 -2.9820419 0.1253554 -0.080484352 0.45110046 0.0054500801 -2.9820419 0 1087800 -2.9820422 -2.9820422 -0.011134613 0.041173118 -0.099093857 0.0245169 -2.9820422 0 1087900 -2.9820422 -2.9820422 -0.0016815245 -0.015349736 0.036817268 -0.026512106 -2.9820422 0 1088000 -2.9820422 -2.9820422 0.012098477 -0.0040056944 0.011625716 0.028675409 -2.9820422 0 1088100 -2.9820422 -2.9820422 -0.00058317222 -0.00067573192 -0.00040522155 -0.00066856318 -2.9820422 0 1088139 -2.9820422 -2.9820422 8.1623176e-06 1.5988219e-05 1.5362667e-05 -6.8639329e-06 -2.9820422 0 Loop time of 3.87185 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9818188089 -2.98204222907 -2.98204222907 Force two-norm initial, final = 0.0334633 3.94607e-08 Force max component initial, final = 0.0322803 2.19513e-08 Final line search alpha, max atom move = 0.5 1.09756e-08 Iterations, force evaluations = 587 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7503 | 3.7503 | 3.7503 | 0.0 | 96.86 Neigh | 0.0064201 | 0.0064201 | 0.0064201 | 0.0 | 0.17 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 0.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.02 Other | | 0.08446 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088139 -2.9798198 -2.9798198 8.0487876 -0.76576606 0.55597537 24.356153 -2.9798198 0 1088200 -2.9800519 -2.9800519 -0.2033627 -0.0057638713 -0.38155 -0.22277423 -2.9800519 0 1088300 -2.980055 -2.980055 0.13226841 -0.056661781 0.40182908 0.051637942 -2.980055 0 1088400 -2.9800551 -2.9800551 0.0089679972 -0.027216965 0.026961436 0.027159521 -2.9800551 0 1088500 -2.9800551 -2.9800551 -0.01670089 -0.01706295 -0.025411882 -0.007627839 -2.9800551 0 1088600 -2.9800551 -2.9800551 -0.0027968159 0.0042545097 -0.0090652225 -0.003579735 -2.9800551 0 1088700 -2.9800551 -2.9800551 -0.00092480578 -0.00051180099 0.00057745595 -0.0028400723 -2.9800551 0 1088796 -2.9800551 -2.9800551 -4.4210224e-05 -0.00015732785 4.081654e-05 -1.6119364e-05 -2.9800551 0 Loop time of 4.32255 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 = -2.97981978808 -2.98005512936 -2.98005512936 Force two-norm initial, final = 0.0346645 2.41108e-07 Force max component initial, final = 0.0334361 2.16116e-07 Final line search alpha, max atom move = 1 2.16116e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1911 | 4.1911 | 4.1911 | 0.0 | 96.96 Neigh | 0.005589 | 0.005589 | 0.005589 | 0.0 | 0.13 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 0.74 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.02 Other | | 0.0929 | | | 2.15 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: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088796 -2.9779712 -2.9779712 7.8325236 -0.98475604 0.75121811 23.731109 -2.9779712 0 1088800 -2.9780327 -2.9780327 -16.663467 -27.70496 -29.993131 7.7076901 -2.9780327 0 1088900 -2.9781841 -2.9781841 -0.50474074 -1.0454349 -0.53444275 0.065655474 -2.9781841 0 1089000 -2.9781885 -2.9781885 -0.12227445 -0.13928255 -0.1479527 -0.079588117 -2.9781885 0 1089100 -2.9781887 -2.9781887 -0.0091565101 -0.064903772 0.01188493 0.025549311 -2.9781887 0 1089200 -2.9781887 -2.9781887 0.0051655111 -0.016656014 0.017490503 0.014662044 -2.9781887 0 1089300 -2.9781887 -2.9781887 0.010548149 0.015631325 0.0050303575 0.010982765 -2.9781887 0 1089400 -2.9781887 -2.9781887 0.00053141424 0.00096077776 6.6090456e-05 0.00056737449 -2.9781887 0 1089500 -2.9781887 -2.9781887 8.2978834e-07 7.1724314e-06 -2.2201503e-06 -2.4629161e-06 -2.9781887 0 Loop time of 4.76419 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9779711946 -2.97818874293 -2.97818874293 Force two-norm initial, final = 0.0337546 2.85998e-08 Force max component initial, final = 0.0325946 9.8574e-09 Final line search alpha, max atom move = 0.5 4.9287e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6165 | 4.6165 | 4.6165 | 0.0 | 96.90 Neigh | 0.006597 | 0.006597 | 0.006597 | 0.0 | 0.14 Comm | 0.036142 | 0.036142 | 0.036142 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1041 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089500 -2.9788487 -2.9788487 -2.4690707 -0.4980649 0.6603605 -7.5695077 -2.9788487 0 1089600 -2.9788755 -2.9788755 0.28420101 -0.20316996 0.31025755 0.74551543 -2.9788755 0 1089700 -2.9788758 -2.9788758 0.041120291 0.070264994 0.037604325 0.015491553 -2.9788758 0 1089800 -2.9788758 -2.9788758 -0.0038430934 0.01272211 -0.0051256689 -0.019125721 -2.9788758 0 1089900 -2.9788758 -2.9788758 0.0012454579 5.1654142e-05 0.00549479 -0.0018100704 -2.9788758 0 1090000 -2.9788758 -2.9788758 0.00011708157 -0.00010113438 -1.9726128e-05 0.00047210522 -2.9788758 0 1090100 -2.9788758 -2.9788758 -1.2114633e-06 -1.5266287e-06 -1.0977283e-06 -1.0100327e-06 -2.9788758 0 1090200 -2.9788758 -2.9788758 1.2774024e-07 4.5216563e-07 1.4008596e-06 -1.4698045e-06 -2.9788758 0 1090300 -2.9788758 -2.9788758 -9.0401246e-09 1.0826464e-09 -4.5990135e-09 -2.3604007e-08 -2.9788758 0 1090400 -2.9788758 -2.9788758 6.148353e-09 3.6033434e-09 7.7526623e-09 7.0890534e-09 -2.9788758 0 1090500 -2.9788758 -2.9788758 2.750307e-11 3.522571e-11 -1.9074255e-11 6.6357755e-11 -2.9788758 0 1090515 -2.9788758 -2.9788758 4.8433338e-11 6.2072283e-11 1.2595559e-11 7.0632173e-11 -2.9788758 0 Loop time of 6.74608 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97884874538 -2.97887583808 -2.97887583808 Force two-norm initial, final = 0.0108187 1.32691e-13 Force max component initial, final = 0.0104021 9.70646e-14 Final line search alpha, max atom move = 1 9.70646e-14 Iterations, force evaluations = 1015 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5401 | 6.5401 | 6.5401 | 0.0 | 96.95 Neigh | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.03 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 0.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.02 Other | | 0.1506 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 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 : 1090515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090515 -2.9770396 -2.9770396 7.0037274 -1.3005301 0.96455178 21.34716 -2.9770396 0 1090600 -2.977214 -2.977214 -0.14789049 -0.41184249 -0.15441107 0.12258208 -2.977214 0 1090700 -2.9772147 -2.9772147 -0.002365704 0.042182064 0.049275903 -0.098555079 -2.9772147 0 1090800 -2.9772147 -2.9772147 -0.0020178918 0.013661696 0.025747498 -0.04546287 -2.9772147 0 1090900 -2.9772147 -2.9772147 0.0031139323 -0.00044670482 0.0059243419 0.0038641597 -2.9772147 0 1091000 -2.9772147 -2.9772147 -0.00059353528 -0.00078006878 -0.0011521056 0.00015156854 -2.9772147 0 1091069 -2.9772147 -2.9772147 8.1127142e-05 0.00038598797 -0.00023955291 9.6946359e-05 -2.9772147 0 Loop time of 3.66852 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97703957754 -2.97721470663 -2.97721470663 Force two-norm initial, final = 0.030392 6.42678e-07 Force max component initial, final = 0.0293297 5.30619e-07 Final line search alpha, max atom move = 1 5.30619e-07 Iterations, force evaluations = 554 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5522 | 3.5522 | 3.5522 | 0.0 | 96.83 Neigh | 0.0053389 | 0.0053389 | 0.0053389 | 0.0 | 0.15 Comm | 0.028758 | 0.028758 | 0.028758 | 0.0 | 0.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.02 Other | | 0.0815 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091069 -2.9756381 -2.9756381 5.9251231 -1.5422036 0.83440119 18.483172 -2.9756381 0 1091100 -2.975762 -2.975762 0.4599835 -0.80426042 2.5003996 -0.31618864 -2.975762 0 1091200 -2.9757713 -2.9757713 0.27322991 0.29425805 0.41741835 0.10801333 -2.9757713 0 1091300 -2.9757721 -2.9757721 0.052034358 0.070231198 0.068029609 0.017842267 -2.9757721 0 1091400 -2.9757722 -2.9757722 0.050242242 0.02195861 0.091007595 0.037760522 -2.9757722 0 1091500 -2.9757722 -2.9757722 -0.0067968009 -0.017733107 0.00056177528 -0.0032190711 -2.9757722 0 1091600 -2.9757722 -2.9757722 -3.7089708e-05 -2.0564612e-05 -5.9766626e-05 -3.0937885e-05 -2.9757722 0 1091700 -2.9757722 -2.9757722 -8.8027777e-07 2.1114679e-07 -2.0899922e-06 -7.6198791e-07 -2.9757722 0 1091785 -2.9757722 -2.9757722 5.362113e-09 4.7944611e-09 5.9834529e-09 5.3084248e-09 -2.9757722 0 Loop time of 4.73722 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9756381146 -2.97577219836 -2.97577219836 Force two-norm initial, final = 0.0263685 1.45416e-11 Force max component initial, final = 0.0254068 8.22784e-12 Final line search alpha, max atom move = 0.5 4.11392e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5877 | 4.5877 | 4.5877 | 0.0 | 96.84 Neigh | 0.0064409 | 0.0064409 | 0.0064409 | 0.0 | 0.14 Comm | 0.036911 | 0.036911 | 0.036911 | 0.0 | 0.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.1053 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091785 -2.9744689 -2.9744689 5.0012015 -1.3451761 0.71568449 15.633096 -2.9744689 0 1091800 -2.9745475 -2.9745475 1.8377892 2.2984773 2.410315 0.80457537 -2.9745475 0 1091900 -2.9745639 -2.9745639 -0.34584872 -0.10567654 -0.54879594 -0.3830737 -2.9745639 0 1092000 -2.9745651 -2.9745651 -0.0001679096 -0.021160184 0.00038364949 0.020272806 -2.9745651 0 1092100 -2.9745652 -2.9745652 0.015770731 0.033633146 -0.003072347 0.016751393 -2.9745652 0 1092200 -2.9745652 -2.9745652 0.001639585 -0.0028773202 -0.0020702765 0.0098663518 -2.9745652 0 1092300 -2.9745652 -2.9745652 -0.0069271037 -0.0018582774 -0.0026468564 -0.016276177 -2.9745652 0 1092400 -2.9745652 -2.9745652 0.0012619429 0.0010663888 0.0010283779 0.0016910618 -2.9745652 0 1092491 -2.9745652 -2.9745652 -1.0411001e-07 3.3638029e-05 -3.0834059e-05 -3.1162997e-06 -2.9745652 0 Loop time of 4.65366 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97446891261 -2.97456519048 -2.97456519048 Force two-norm initial, final = 0.0222992 1.35295e-07 Force max component initial, final = 0.0214981 4.62767e-08 Final line search alpha, max atom move = 0.5 2.31383e-08 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5061 | 4.5061 | 4.5061 | 0.0 | 96.83 Neigh | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 0.14 Comm | 0.036433 | 0.036433 | 0.036433 | 0.0 | 0.78 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.1038 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092491 -2.9735328 -2.9735328 3.9666799 -1.1980072 0.57605505 12.521992 -2.9735328 0 1092500 -2.9735808 -2.9735808 -1.468493 3.972948 -5.9804915 -2.3979356 -2.9735808 0 1092600 -2.9735943 -2.9735943 0.0070114445 0.50493945 -0.00060527039 -0.48329984 -2.9735943 0 1092700 -2.9735956 -2.9735956 -0.010441088 -0.016496334 -0.16147196 0.14664504 -2.9735956 0 1092800 -2.9735957 -2.9735957 0.001231909 0.011534408 0.048122071 -0.055960751 -2.9735957 0 1092900 -2.9735958 -2.9735958 -0.010217569 -0.018648975 -0.017832632 0.0058289002 -2.9735958 0 1093000 -2.9735958 -2.9735958 0.00027420709 0.0019515791 0.0019414614 -0.0030704193 -2.9735958 0 1093100 -2.9735958 -2.9735958 2.1262194e-05 -5.5318587e-06 -7.9880281e-06 7.7306469e-05 -2.9735958 0 1093110 -2.9735958 -2.9735958 2.2966544e-05 2.6164472e-05 2.7416314e-05 1.5318846e-05 -2.9735958 0 Loop time of 4.12853 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97353284599 -2.97359575517 -2.97359575517 Force two-norm initial, final = 0.0178789 5.90659e-08 Force max component initial, final = 0.017226 3.77256e-08 Final line search alpha, max atom move = 1 3.77256e-08 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9991 | 3.9991 | 3.9991 | 0.0 | 96.86 Neigh | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 0.10 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 0.78 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.02 Other | | 0.09251 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093110 -2.9728233 -2.9728233 3.0219067 -0.93352192 0.43861265 9.5606295 -2.9728233 0 1093200 -2.9728596 -2.9728596 0.12423817 0.19058848 0.14547098 0.036655032 -2.9728596 0 1093300 -2.9728601 -2.9728601 -0.012549861 -0.023511449 -0.012019808 -0.0021183269 -2.9728601 0 1093400 -2.9728602 -2.9728602 0.015007265 0.028720051 0.013215202 0.0030865424 -2.9728602 0 1093500 -2.9728602 -2.9728602 -0.00017147426 0.00035216402 0.00016765025 -0.001034237 -2.9728602 0 1093600 -2.9728602 -2.9728602 -3.5772945e-05 -3.4888581e-05 -1.2252452e-05 -6.01778e-05 -2.9728602 0 1093700 -2.9728602 -2.9728602 -3.6127929e-07 -6.4404088e-07 4.3495858e-06 -4.7893828e-06 -2.9728602 0 1093756 -2.9728602 -2.9728602 9.570404e-09 8.2367648e-09 5.5383334e-09 1.4936114e-08 -2.9728602 0 Loop time of 4.30828 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97282332199 -2.97286015692 -2.97286015692 Force two-norm initial, final = 0.0136463 3.04904e-11 Force max component initial, final = 0.0131561 2.05531e-11 Final line search alpha, max atom move = 1 2.05531e-11 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1732 | 4.1732 | 4.1732 | 0.0 | 96.86 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 0.10 Comm | 0.034033 | 0.034033 | 0.034033 | 0.0 | 0.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.02 Other | | 0.09601 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093756 -2.9723344 -2.9723344 2.0704597 -0.71613908 0.3030116 6.6245065 -2.9723344 0 1093800 -2.9723513 -2.9723513 -0.13779474 0.27928254 -0.32238514 -0.37028164 -2.9723513 0 1093900 -2.9723521 -2.9723521 0.01953045 0.038451071 0.0028591652 0.017281113 -2.9723521 0 1094000 -2.9723521 -2.9723521 0.011362258 0.025497968 -0.010876504 0.019465309 -2.9723521 0 1094100 -2.9723521 -2.9723521 0.0004444451 0.00088690947 -0.001269775 0.0017162008 -2.9723521 0 1094200 -2.9723521 -2.9723521 -0.00012263243 -4.0184364e-05 -0.00020611553 -0.00012159741 -2.9723521 0 1094300 -2.9723521 -2.9723521 -3.6660968e-06 -4.3070256e-05 8.5061593e-06 2.3565806e-05 -2.9723521 0 1094400 -2.9723521 -2.9723521 2.2529187e-07 -2.1162296e-07 7.0382514e-07 1.8367343e-07 -2.9723521 0 1094461 -2.9723521 -2.9723521 -3.7716884e-08 -1.2579513e-07 2.7803504e-10 1.2366446e-08 -2.9723521 0 Loop time of 4.70767 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97233441158 -2.97235214449 -2.97235214449 Force two-norm initial, final = 0.00945943 2.07169e-10 Force max component initial, final = 0.00911788 1.73174e-10 Final line search alpha, max atom move = 0.5 8.65868e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5633 | 4.5633 | 4.5633 | 0.0 | 96.93 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.05 Comm | 0.036419 | 0.036419 | 0.036419 | 0.0 | 0.77 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.1049 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094461 -2.9720636 -2.9720636 1.1839157 -0.30219371 0.17259123 3.6813496 -2.9720636 0 1094500 -2.9720688 -2.9720688 -0.18777635 -0.106588 -0.2781582 -0.17858284 -2.9720688 0 1094600 -2.9720692 -2.9720692 -0.13341789 -0.28656353 -0.033913273 -0.079776878 -2.9720692 0 1094700 -2.9720692 -2.9720692 0.0023624669 -0.0064086834 0.010443275 0.0030528091 -2.9720692 0 1094800 -2.9720692 -2.9720692 0.011208611 0.01110274 0.010399104 0.012123989 -2.9720692 0 1094900 -2.9720692 -2.9720692 -0.00049596718 0.00070237173 -0.0014652223 -0.00072505097 -2.9720692 0 1095000 -2.9720692 -2.9720692 4.8895315e-05 -0.00030456234 0.00042788208 2.3366206e-05 -2.9720692 0 1095100 -2.9720692 -2.9720692 2.1764032e-05 4.6367547e-05 -2.9177662e-05 4.8102211e-05 -2.9720692 0 1095168 -2.9720692 -2.9720692 9.2636009e-08 9.4402811e-08 7.0923293e-08 1.1258192e-07 -2.9720692 0 Loop time of 4.73537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97206364356 -2.97206924543 -2.97206924543 Force two-norm initial, final = 0.00524574 2.24541e-09 Force max component initial, final = 0.00506778 4.52091e-10 Final line search alpha, max atom move = 0.5 2.26046e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5923 | 4.5923 | 4.5923 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 0.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1057 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095168 -2.972005 -2.972005 0.33159373 0.038230295 0.078699347 0.87785155 -2.972005 0 1095200 -2.9720052 -2.9720052 0.010747289 0.14833784 0.061849632 -0.17794561 -2.9720052 0 1095300 -2.9720053 -2.9720053 -0.045690095 -0.075054988 -0.046188719 -0.015826579 -2.9720053 0 1095400 -2.9720053 -2.9720053 0.0037763683 0.0040281176 -0.00012463656 0.0074256239 -2.9720053 0 1095500 -2.9720053 -2.9720053 0.000337095 0.00058493952 0.0037129341 -0.0032865887 -2.9720053 0 1095600 -2.9720053 -2.9720053 0.00025991286 0.00036587448 0.00036555117 4.831293e-05 -2.9720053 0 1095700 -2.9720053 -2.9720053 5.0691233e-07 -6.7959408e-05 -6.8219555e-05 0.0001376997 -2.9720053 0 1095800 -2.9720053 -2.9720053 -1.0947992e-07 -1.1324649e-07 -1.1331223e-07 -1.0188102e-07 -2.9720053 0 1095883 -2.9720053 -2.9720053 4.3559471e-10 1.2372943e-09 -3.4319968e-10 4.1268952e-10 -2.9720053 0 Loop time of 4.73721 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97200496107 -2.97200527119 -2.97200527119 Force two-norm initial, final = 0.00124889 3.72495e-12 Force max component initial, final = 0.00120857 1.70347e-12 Final line search alpha, max atom move = 0.5 8.51735e-13 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5948 | 4.5948 | 4.5948 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03659 | 0.03659 | 0.03659 | 0.0 | 0.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.1049 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095883 -2.9721591 -2.9721591 -0.67951028 0.08221598 -0.10753737 -2.0132094 -2.9721591 0 1095900 -2.9721605 -2.9721605 0.56384911 0.30849521 0.43567496 0.94737717 -2.9721605 0 1096000 -2.9721607 -2.9721607 -0.0034558294 -0.014068131 -0.004046766 0.0077474089 -2.9721607 0 1096100 -2.9721607 -2.9721607 -0.0013338512 -0.0014977565 -0.00070268793 -0.0018011091 -2.9721607 0 1096200 -2.9721607 -2.9721607 7.1396255e-07 3.3253278e-06 8.3998223e-06 -9.5832625e-06 -2.9721607 0 1096238 -2.9721607 -2.9721607 -3.0880798e-10 -1.1046523e-08 4.0861834e-08 -3.0741734e-08 -2.9721607 0 Loop time of 2.32791 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97215909679 -2.97216074928 -2.97216074928 Force two-norm initial, final = 0.00285712 7.02568e-10 Force max component initial, final = 0.00277173 1.24862e-10 Final line search alpha, max atom move = 0.5 6.24308e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.78 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.00 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Other | | 0.05182 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096238 -2.9725279 -2.9725279 -1.4172151 0.53978426 -0.18689364 -4.6045358 -2.9725279 0 1096300 -2.9725371 -2.9725371 0.027789048 0.020209702 0.017537304 0.045620138 -2.9725371 0 1096400 -2.9725372 -2.9725372 -0.0058341378 -0.012342806 -0.0065190282 0.0013594211 -2.9725372 0 1096500 -2.9725372 -2.9725372 0.0021461276 0.0010105969 0.0028721447 0.0025556413 -2.9725372 0 1096593 -2.9725372 -2.9725372 3.704983e-08 -7.5603859e-08 7.3746844e-07 -5.5071509e-07 -2.9725372 0 Loop time of 2.42598 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97252790265 -2.97253719009 -2.97253719009 Force two-norm initial, final = 0.00658198 2.31164e-08 Force max component initial, final = 0.00633906 4.60228e-09 Final line search alpha, max atom move = 0.5 2.30114e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3527 | 2.3527 | 2.3527 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 0.76 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Other | | 0.05428 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096593 -2.9731139 -2.9731139 -2.2831847 0.7028791 -0.32710586 -7.2253274 -2.9731139 0 1096600 -2.9731298 -2.9731298 0.35131343 0.61368595 0.027594266 0.41266007 -2.9731298 0 1096700 -2.9731372 -2.9731372 0.037895741 0.29220163 -0.1591469 -0.019367505 -2.9731372 0 1096800 -2.9731373 -2.9731373 0.0046278867 0.002829788 -0.00040060035 0.011454472 -2.9731373 0 1096900 -2.9731373 -2.9731373 0.0057896596 0.00043703665 0.011962731 0.0049692108 -2.9731373 0 1096953 -2.9731373 -2.9731373 3.4524268e-06 6.0405301e-05 -8.0118469e-05 3.0070449e-05 -2.9731373 0 Loop time of 2.39464 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97311392672 -2.9731372702 -2.9731372702 Force two-norm initial, final = 0.0103106 1.82129e-07 Force max component initial, final = 0.00994592 1.10267e-07 Final line search alpha, max atom move = 0.5 5.51335e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3196 | 2.3196 | 2.3196 | 0.0 | 96.87 Neigh | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.09 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 0.78 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 Other | | 0.05363 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096953 -2.9739228 -2.9739228 -3.0992634 0.91002122 -0.44154126 -9.7662701 -2.9739228 0 1097000 -2.9739646 -2.9739646 0.45217594 0.54190842 0.48171469 0.33290471 -2.9739646 0 1097100 -2.9739664 -2.9739664 5.357515e-05 0.00023565177 -0.01859426 0.018519334 -2.9739664 0 1097200 -2.9739664 -2.9739664 -0.021399443 -0.012641188 -0.02077972 -0.03077742 -2.9739664 0 1097300 -2.9739664 -2.9739664 0.0023418031 0.0022730997 0.0090150457 -0.004262736 -2.9739664 0 1097400 -2.9739664 -2.9739664 0.0010207232 0.0010190489 0.0011220121 0.00092110857 -2.9739664 0 1097500 -2.9739664 -2.9739664 -3.6385015e-05 -0.00012585446 -0.00013643354 0.00015313296 -2.9739664 0 1097600 -2.9739664 -2.9739664 -5.5088598e-05 -3.2230756e-05 -2.6032477e-05 -0.00010700256 -2.9739664 0 1097700 -2.9739664 -2.9739664 8.0382532e-06 -1.3441046e-05 4.5563366e-05 -8.00756e-06 -2.9739664 0 1097800 -2.9739664 -2.9739664 5.1611147e-05 1.5198962e-05 6.1304978e-05 7.8329501e-05 -2.9739664 0 1097806 -2.9739664 -2.9739664 -4.7638093e-06 2.2517837e-05 -2.5598891e-05 -1.1210374e-05 -2.9739664 0 Loop time of 5.61691 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 = -2.97392280726 -2.97396637856 -2.97396637856 Force two-norm initial, final = 0.0139329 5.1437e-08 Force max component initial, final = 0.0134411 3.52228e-08 Final line search alpha, max atom move = 1 3.52228e-08 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.445 | 5.445 | 5.445 | 0.0 | 96.94 Neigh | 0.0025542 | 0.0025542 | 0.0025542 | 0.0 | 0.05 Comm | 0.043591 | 0.043591 | 0.043591 | 0.0 | 0.78 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.1247 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097806 -2.9749612 -2.9749612 -3.8993458 1.0653788 -0.55101013 -12.212406 -2.9749612 0 1097900 -2.9750308 -2.9750308 0.025744372 0.012563713 -0.045087429 0.10975683 -2.9750308 0 1098000 -2.9750308 -2.9750308 -0.034154979 -0.035058314 -0.024658017 -0.042748604 -2.9750308 0 1098100 -2.9750308 -2.9750308 -0.0015516784 0.0016316637 -0.0015136912 -0.0047730077 -2.9750308 0 1098200 -2.9750308 -2.9750308 0.00044885806 -0.00015182785 -0.00074487378 0.0022432758 -2.9750308 0 1098300 -2.9750308 -2.9750308 0.00013383403 0.00043015022 0.0012253481 -0.0012539962 -2.9750308 0 1098400 -2.9750308 -2.9750308 -1.4434072e-05 -3.7733506e-05 -2.1280784e-05 1.5712074e-05 -2.9750308 0 1098500 -2.9750308 -2.9750308 1.1519396e-06 1.1253384e-06 1.326543e-06 1.0039375e-06 -2.9750308 0 1098600 -2.9750308 -2.9750308 -1.4465761e-06 -5.4129253e-07 -4.9842656e-07 -3.3000091e-06 -2.9750308 0 1098700 -2.9750308 -2.9750308 4.1750562e-07 4.4436653e-07 4.9160768e-07 3.1654266e-07 -2.9750308 0 1098800 -2.9750308 -2.9750308 -5.8999668e-08 -2.0796872e-07 -1.1214912e-07 1.4311883e-07 -2.9750308 0 1098900 -2.9750308 -2.9750308 -1.9502322e-07 -5.484996e-08 -3.5769987e-07 -1.7251983e-07 -2.9750308 0 1099000 -2.9750308 -2.9750308 -8.3167263e-09 -1.5190102e-08 -2.3709277e-09 -7.3891491e-09 -2.9750308 0 1099100 -2.9750308 -2.9750308 -3.8139143e-10 -9.4546462e-10 9.2690158e-11 -2.9139982e-10 -2.9750308 0 1099200 -2.9750308 -2.9750308 7.7838993e-11 1.5448533e-10 5.35666e-11 2.5465049e-11 -2.9750308 0 1099226 -2.9750308 -2.9750308 1.9229409e-11 6.5627645e-11 -4.0098875e-11 3.2159455e-11 -2.9750308 0 Loop time of 9.36584 on 1 procs for 1420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97496124443 -2.97503084124 -2.97503084124 Force two-norm initial, final = 0.0174162 1.22737e-13 Force max component initial, final = 0.0168033 9.02656e-14 Final line search alpha, max atom move = 1 9.02656e-14 Iterations, force evaluations = 1420 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0807 | 9.0807 | 9.0807 | 0.0 | 96.96 Neigh | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 0.02 Comm | 0.072969 | 0.072969 | 0.072969 | 0.0 | 0.78 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.02 Other | | 0.2085 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099226 -2.9762316 -2.9762316 -4.6673536 1.1581731 -0.6498091 -14.510425 -2.9762316 0 1099300 -2.9763303 -2.9763303 0.18076127 0.31239035 0.26447753 -0.034584058 -2.9763303 0 1099400 -2.976332 -2.976332 4.6703373e-05 0.055020844 -0.045736855 -0.0091438783 -2.976332 0 1099500 -2.976332 -2.976332 -0.0084430482 0.0022785457 -0.026762249 -0.00084544071 -2.976332 0 1099600 -2.976332 -2.976332 -0.00064005712 -0.0004319331 -0.00060433895 -0.00088389932 -2.976332 0 1099614 -2.976332 -2.976332 0.00012931308 0.00041679959 9.0407124e-05 -0.00011926747 -2.976332 0 Loop time of 2.55008 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97623156622 -2.97633204029 -2.97633204029 Force two-norm initial, final = 0.0206849 7.38706e-07 Force max component initial, final = 0.0199587 5.73045e-07 Final line search alpha, max atom move = 0.5 2.86523e-07 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4715 | 2.4715 | 2.4715 | 0.0 | 96.92 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.07 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 0.79 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.05616 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099614 -2.9777307 -2.9777307 -5.3770015 1.1685376 -0.78591727 -16.513625 -2.9777307 0 1099700 -2.9778621 -2.9778621 0.11197231 0.43368312 0.56002293 -0.65778911 -2.9778621 0 1099800 -2.9778646 -2.9778646 0.005046965 -0.15703164 0.1808089 -0.0086363591 -2.9778646 0 1099900 -2.9778647 -2.9778647 0.0016080114 -0.021897579 0.0020589645 0.024662649 -2.9778647 0 1100000 -2.9778647 -2.9778647 0.0026407276 -0.0045612462 0.00082713053 0.011656298 -2.9778647 0 1100100 -2.9778647 -2.9778647 0.00049385921 0.0034037861 -0.0012836218 -0.00063858669 -2.9778647 0 1100200 -2.9778647 -2.9778647 0.00051475158 -0.00016992806 0.0019442628 -0.00023008001 -2.9778647 0 1100300 -2.9778647 -2.9778647 6.0241776e-05 -6.8449769e-06 2.918983e-06 0.00018465132 -2.9778647 0 1100324 -2.9778647 -2.9778647 -1.4022265e-07 8.7505693e-06 -4.4505051e-06 -4.7207322e-06 -2.9778647 0 Loop time of 4.68835 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97773066637 -2.97786470838 -2.97786470838 Force two-norm initial, final = 0.0235381 5.67645e-08 Force max component initial, final = 0.0227053 1.28272e-08 Final line search alpha, max atom move = 0.5 6.41362e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5449 | 4.5449 | 4.5449 | 0.0 | 96.94 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.05 Comm | 0.036518 | 0.036518 | 0.036518 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.02 Other | | 0.1039 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100324 -2.9794361 -2.9794361 -5.9509174 1.0680908 -0.77764675 -18.143196 -2.9794361 0 1100400 -2.9795953 -2.9795953 1.5811644 1.647652 1.0842276 2.0116137 -2.9795953 0 1100500 -2.9796013 -2.9796013 0.027355983 -0.091189359 0.025377414 0.14787989 -2.9796013 0 1100600 -2.9796017 -2.9796017 -0.016529719 -0.054083221 -0.030604519 0.035098582 -2.9796017 0 1100700 -2.9796018 -2.9796018 0.0079613045 0.014476051 0.010458766 -0.0010509036 -2.9796018 0 1100800 -2.9796018 -2.9796018 0.010843556 0.012006997 0.015695893 0.0048277769 -2.9796018 0 1100900 -2.9796018 -2.9796018 0.0011275798 0.0011637057 0.0013688606 0.00085017293 -2.9796018 0 1101000 -2.9796018 -2.9796018 0.00041081081 0.00035124606 0.00036953851 0.00051164786 -2.9796018 0 1101100 -2.9796018 -2.9796018 -0.00019403938 -0.00016784729 -0.00041920429 4.9334437e-06 -2.9796018 0 1101143 -2.9796018 -2.9796018 9.7229491e-06 1.882569e-05 1.3644774e-05 -3.301616e-06 -2.9796018 0 Loop time of 5.52223 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97943613209 -2.97960178417 -2.97960178417 Force two-norm initial, final = 0.025844 3.65289e-08 Force max component initial, final = 0.0249348 2.58579e-08 Final line search alpha, max atom move = 0.5 1.2929e-08 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3547 | 5.3547 | 5.3547 | 0.0 | 96.97 Neigh | 0.0035918 | 0.0035918 | 0.0035918 | 0.0 | 0.07 Comm | 0.041657 | 0.041657 | 0.041657 | 0.0 | 0.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101143 -2.9812936 -2.9812936 -6.3636811 0.82841245 -0.68499014 -19.234466 -2.9812936 0 1101200 -2.981464 -2.981464 0.35259484 0.53506328 1.4917084 -0.96898717 -2.981464 0 1101300 -2.98148 -2.98148 -0.090068231 0.085225689 -0.12935502 -0.22607536 -2.98148 0 1101400 -2.9814802 -2.9814802 -0.030988052 -0.02711945 -0.030254784 -0.035589922 -2.9814802 0 1101500 -2.9814802 -2.9814802 0.00072653325 -0.00031339116 -0.00089409009 0.003387081 -2.9814802 0 1101600 -2.9814802 -2.9814802 -0.00019148638 -0.00052187615 -0.0012467513 0.0011941683 -2.9814802 0 1101700 -2.9814802 -2.9814802 -0.0011478998 -0.0010325253 -0.001342094 -0.0010690801 -2.9814802 0 1101800 -2.9814802 -2.9814802 -8.5096048e-05 6.8968668e-06 0.0002357782 -0.00049796321 -2.9814802 0 1101845 -2.9814802 -2.9814802 0.00023329691 0.0002025546 0.00020004586 0.00029729028 -2.9814802 0 Loop time of 4.60159 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 = -2.98129355881 -2.98148021377 -2.98148021377 Force two-norm initial, final = 0.0273646 8.14866e-07 Force max component initial, final = 0.0264219 4.08401e-07 Final line search alpha, max atom move = 1 4.08401e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4565 | 4.4565 | 4.4565 | 0.0 | 96.85 Neigh | 0.0062323 | 0.0062323 | 0.0062323 | 0.0 | 0.14 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 0.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1018 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101845 -2.9831916 -2.9831916 -6.306591 0.48678007 -0.55559698 -18.850956 -2.9831916 0 1101900 -2.9833694 -2.9833694 0.20697466 0.27339553 0.64260715 -0.29507869 -2.9833694 0 1102000 -2.9833753 -2.9833753 -0.08805746 -0.18801307 0.22897547 -0.30513478 -2.9833753 0 1102100 -2.9833755 -2.9833755 -0.098258201 -0.097905488 -0.089079518 -0.1077896 -2.9833755 0 1102200 -2.9833756 -2.9833756 0.0041162503 0.0057821474 -0.0050358527 0.011602456 -2.9833756 0 1102300 -2.9833756 -2.9833756 -0.0065777069 -0.0056599033 -0.0024551462 -0.011618071 -2.9833756 0 1102400 -2.9833756 -2.9833756 -0.00014889713 8.0064863e-05 -0.00028905621 -0.00023770006 -2.9833756 0 1102500 -2.9833756 -2.9833756 -2.3058182e-06 1.1765415e-06 -2.7715925e-07 -7.8168369e-06 -2.9833756 0 1102600 -2.9833756 -2.9833756 4.1543488e-07 5.0984114e-07 4.7701161e-07 2.5945189e-07 -2.9833756 0 1102700 -2.9833756 -2.9833756 1.2415043e-07 2.0888788e-07 8.6147021e-08 7.7416382e-08 -2.9833756 0 1102800 -2.9833756 -2.9833756 3.6328603e-08 4.3673115e-08 4.6598417e-08 1.8714277e-08 -2.9833756 0 1102873 -2.9833756 -2.9833756 3.696213e-11 -3.5713983e-10 -2.3989689e-10 7.0792311e-10 -2.9833756 0 Loop time of 6.77584 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98319163688 -2.98337560398 -2.98337560398 Force two-norm initial, final = 0.0268224 1.23184e-12 Force max component initial, final = 0.0258822 9.72041e-13 Final line search alpha, max atom move = 1 9.72041e-13 Iterations, force evaluations = 1028 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5653 | 6.5653 | 6.5653 | 0.0 | 96.89 Neigh | 0.0061255 | 0.0061255 | 0.0061255 | 0.0 | 0.09 Comm | 0.052945 | 0.052945 | 0.052945 | 0.0 | 0.78 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.1502 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102873 -2.9849433 -2.9849433 -5.7670741 -0.061320485 -0.31711801 -16.922784 -2.9849433 0 1102900 -2.9850695 -2.9850695 -1.2299676 -2.4663695 0.1183518 -1.341885 -2.9850695 0 1103000 -2.9850868 -2.9850868 -0.50216466 -0.13312721 -1.2758867 -0.097480052 -2.9850868 0 1103100 -2.9850907 -2.9850907 -0.17995734 -0.15835066 -0.16386763 -0.21765373 -2.9850907 0 1103200 -2.9850915 -2.9850915 -0.079906451 -0.011948622 -0.099025171 -0.12874556 -2.9850915 0 1103300 -2.9850917 -2.9850917 -0.0043855759 -0.011566782 -0.012254006 0.010664061 -2.9850917 0 1103400 -2.9850917 -2.9850917 -0.013004906 -0.0025273466 -0.012927788 -0.023559583 -2.9850917 0 1103500 -2.9850917 -2.9850917 0.0015907341 0.0030882384 0.0020322322 -0.00034826842 -2.9850917 0 1103600 -2.9850917 -2.9850917 -0.00030256181 -0.00044940311 -0.00030268257 -0.00015559976 -2.9850917 0 Loop time of 4.76122 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 = -2.98494329957 -2.98509167076 -2.98509167076 Force two-norm initial, final = 0.0240707 8.16852e-07 Force max component initial, final = 0.0232238 6.16405e-07 Final line search alpha, max atom move = 1 6.16405e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6155 | 4.6155 | 4.6155 | 0.0 | 96.94 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.04 Comm | 0.037109 | 0.037109 | 0.037109 | 0.0 | 0.78 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.1059 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 1103600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103600 -2.9862863 -2.9862863 -4.3887959 -0.76758661 0.2591958 -12.657997 -2.9862863 0 1103700 -2.9863682 -2.9863682 -0.38020725 -0.31564443 -0.38715119 -0.43782612 -2.9863682 0 1103800 -2.9863683 -2.9863683 -0.053916608 0.043266565 -0.08163268 -0.12338371 -2.9863683 0 1103900 -2.9863683 -2.9863683 0.0011525649 0.00019739526 0.0076626859 -0.0044023866 -2.9863683 0 1103956 -2.9863683 -2.9863683 -2.428852e-06 -4.8913155e-06 8.6580296e-07 -3.2610436e-06 -2.9863683 0 Loop time of 2.33472 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98628632354 -2.98636833351 -2.98636833351 Force two-norm initial, final = 0.0180403 1.94451e-07 Force max component initial, final = 0.0173639 4.93608e-08 Final line search alpha, max atom move = 0.5 2.46804e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2593 | 2.2593 | 2.2593 | 0.0 | 96.77 Neigh | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 0.20 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 0.79 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Other | | 0.05183 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103956 -2.9869458 -2.9869458 -2.0964789 -1.3718502 1.0129765 -5.930563 -2.9869458 0 1104000 -2.9869626 -2.9869626 -0.70295424 -0.77960431 -0.85057034 -0.47868809 -2.9869626 0 1104100 -2.9869634 -2.9869634 -0.015487457 -0.046034623 -0.013493204 0.013065456 -2.9869634 0 1104200 -2.9869634 -2.9869634 -0.00167047 -0.016055539 0.0061236259 0.0049205027 -2.9869634 0 1104300 -2.9869634 -2.9869634 0.00012241718 8.0356879e-05 -0.00019404338 0.00048093804 -2.9869634 0 1104366 -2.9869634 -2.9869634 4.5872091e-06 -4.8972429e-06 1.3030785e-05 5.628085e-06 -2.9869634 0 Loop time of 2.70515 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98694578804 -2.98696342444 -2.98696342444 Force two-norm initial, final = 0.00876141 3.25858e-08 Force max component initial, final = 0.00813294 1.78667e-08 Final line search alpha, max atom move = 0.5 8.93337e-09 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6221 | 2.6221 | 2.6221 | 0.0 | 96.93 Neigh | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.07 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.02 Other | | 0.05979 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 1104366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104366 -2.9867749 -2.9867749 0.58566866 -2.0117959 1.7614499 2.007352 -2.9867749 0 1104400 -2.986777 -2.986777 0.17092967 0.12090057 0.21324404 0.17864441 -2.986777 0 1104500 -2.9867771 -2.9867771 0.015298 0.028401883 0.014837347 0.0026547696 -2.9867771 0 1104600 -2.9867771 -2.9867771 0.010095587 0.0063358131 0.031794086 -0.0078431391 -2.9867771 0 1104700 -2.9867771 -2.9867771 -0.0011225009 0.0027393203 -0.0014542349 -0.004652588 -2.9867771 0 1104800 -2.9867771 -2.9867771 -4.9511658e-05 -0.00092555764 0.0014005668 -0.00062354412 -2.9867771 0 1104835 -2.9867771 -2.9867771 -1.4646688e-06 -0.00026161422 9.2738051e-05 0.00016448217 -2.9867771 0 Loop time of 3.10148 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98677490096 -2.98677708861 -2.98677708861 Force two-norm initial, final = 0.00464914 4.80014e-07 Force max component initial, final = 0.00275853 3.58768e-07 Final line search alpha, max atom move = 0.5 1.79384e-07 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0079 | 3.0079 | 3.0079 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 0.77 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.02 Other | | 0.06897 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104835 -2.9858795 -2.9858795 3.1647588 -2.4633085 2.4804396 9.4771452 -2.9858795 0 1104900 -2.9859197 -2.9859197 -0.13789063 -0.2222994 -0.13065509 -0.0607174 -2.9859197 0 1105000 -2.9859201 -2.9859201 0.046770357 0.045726528 0.081870199 0.012714344 -2.9859201 0 1105100 -2.9859201 -2.9859201 -0.0031525073 -0.0044912636 -0.0033597449 -0.0016065134 -2.9859201 0 1105200 -2.9859201 -2.9859201 -0.0016355037 -0.0041738568 0.00094324351 -0.0016758978 -2.9859201 0 1105300 -2.9859201 -2.9859201 4.69205e-05 -5.9562626e-06 0.00012156603 2.5151728e-05 -2.9859201 0 1105400 -2.9859201 -2.9859201 -1.2422888e-05 -1.9519049e-05 3.1612881e-06 -2.0910904e-05 -2.9859201 0 1105500 -2.9859201 -2.9859201 8.5213583e-08 6.7292854e-08 1.517198e-07 3.6628096e-08 -2.9859201 0 1105600 -2.9859201 -2.9859201 -1.4771443e-10 1.4874327e-10 -5.3096065e-10 -6.0925908e-11 -2.9859201 0 1105645 -2.9859201 -2.9859201 6.2212707e-12 -2.4601894e-11 -1.3050979e-11 5.6316685e-11 -2.9859201 0 Loop time of 5.42188 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98587947168 -2.98592012241 -2.98592012241 Force two-norm initial, final = 0.01431 1.15798e-13 Force max component initial, final = 0.0129953 7.72183e-14 Final line search alpha, max atom move = 0.5 3.86092e-14 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2546 | 5.2546 | 5.2546 | 0.0 | 96.91 Neigh | 0.003576 | 0.003576 | 0.003576 | 0.0 | 0.07 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 0.79 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.02 Other | | 0.1199 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105645 -2.9845422 -2.9845422 4.9761286 -2.4748647 2.8104576 14.592793 -2.9845422 0 1105700 -2.9846298 -2.9846298 -0.48085143 0.045126511 -1.0965775 -0.39110334 -2.9846298 0 1105800 -2.9846345 -2.9846345 0.09541582 0.052456888 0.12845328 0.10533729 -2.9846345 0 1105900 -2.9846346 -2.9846346 0.030747309 0.071880448 -0.016613131 0.03697461 -2.9846346 0 1106000 -2.9846346 -2.9846346 -4.2194885e-05 -8.454972e-05 -2.9251297e-05 -1.278364e-05 -2.9846346 0 1106100 -2.9846346 -2.9846346 -0.00019463855 -0.00012056387 -0.00024748378 -0.00021586801 -2.9846346 0 1106200 -2.9846346 -2.9846346 -2.7692687e-06 4.7519515e-06 1.5105203e-05 -2.8164961e-05 -2.9846346 0 1106300 -2.9846346 -2.9846346 1.4707594e-07 1.5259837e-07 2.3376531e-07 5.4864151e-08 -2.9846346 0 Loop time of 4.34112 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98454216647 -2.98463461912 -2.98463461912 Force two-norm initial, final = 0.0213892 3.95898e-10 Force max component initial, final = 0.0200139 3.20673e-10 Final line search alpha, max atom move = 1 3.20673e-10 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2083 | 4.2083 | 4.2083 | 0.0 | 96.94 Neigh | 0.0041778 | 0.0041778 | 0.0041778 | 0.0 | 0.10 Comm | 0.032776 | 0.032776 | 0.032776 | 0.0 | 0.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.02 Other | | 0.09507 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106300 -2.983047 -2.983047 5.6952628 -2.6458885 2.8155457 16.916131 -2.983047 0 1106400 -2.9831652 -2.9831652 0.15243403 -0.58028191 0.48864146 0.54894256 -2.9831652 0 1106500 -2.9831676 -2.9831676 -0.21299294 -0.33593448 -0.19250695 -0.11053741 -2.9831676 0 1106600 -2.9831682 -2.9831682 0.027559884 0.069513461 -0.093099912 0.1062661 -2.9831682 0 1106700 -2.9831683 -2.9831683 -0.008349447 -0.020923489 0.0037183464 -0.0078431985 -2.9831683 0 1106800 -2.9831683 -2.9831683 0.00099344913 0.0028642754 0.0037095185 -0.0035934465 -2.9831683 0 1106900 -2.9831683 -2.9831683 0.0040857483 0.0054905189 0.0028637592 0.0039029669 -2.9831683 0 1107000 -2.9831683 -2.9831683 0.00074850147 0.0029256693 -0.001124611 0.00044444607 -2.9831683 0 1107021 -2.9831683 -2.9831683 -9.2160402e-06 -6.195692e-05 -0.00010233018 0.00013663898 -2.9831683 0 Loop time of 4.82315 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98304696283 -2.98316829165 -2.98316829165 Force two-norm initial, final = 0.024647 7.04847e-07 Force max component initial, final = 0.0232073 1.87443e-07 Final line search alpha, max atom move = 0.5 9.37216e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6713 | 4.6713 | 4.6713 | 0.0 | 96.85 Neigh | 0.0056927 | 0.0056927 | 0.0056927 | 0.0 | 0.12 Comm | 0.037674 | 0.037674 | 0.037674 | 0.0 | 0.78 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.1076 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107021 -2.9815925 -2.9815925 5.7610482 -2.4208729 2.5961162 17.107901 -2.9815925 0 1107100 -2.9817092 -2.9817092 0.35419777 0.44998593 0.83244686 -0.21983948 -2.9817092 0 1107200 -2.9817139 -2.9817139 -0.023468179 0.023502106 0.080365588 -0.17427223 -2.9817139 0 1107300 -2.9817141 -2.9817141 -0.0043491288 -0.00023465339 0.018876391 -0.031689125 -2.9817141 0 1107400 -2.9817141 -2.9817141 0.0040956093 0.0055815469 0.0052221733 0.0014831078 -2.9817141 0 1107500 -2.9817141 -2.9817141 -0.0013428653 -0.0016608094 -0.0016566986 -0.00071108799 -2.9817141 0 1107600 -2.9817141 -2.9817141 4.5160975e-05 3.5171532e-05 4.1614445e-05 5.869695e-05 -2.9817141 0 1107700 -2.9817141 -2.9817141 -1.3739186e-06 -5.154215e-07 -6.8069745e-07 -2.9256368e-06 -2.9817141 0 1107727 -2.9817141 -2.9817141 -1.6715958e-10 1.1231046e-09 -1.2392856e-08 1.0768273e-08 -2.9817141 0 Loop time of 4.59739 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98159248279 -2.98171412515 -2.98171412515 Force two-norm initial, final = 0.024816 3.15023e-10 Force max component initial, final = 0.0234788 6.62586e-11 Final line search alpha, max atom move = 0.5 3.31293e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4527 | 4.4527 | 4.4527 | 0.0 | 96.85 Neigh | 0.005846 | 0.005846 | 0.005846 | 0.0 | 0.13 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1019 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107727 -2.9802834 -2.9802834 5.2898674 -2.1761461 2.2555878 15.79016 -2.9802834 0 1107800 -2.9803811 -2.9803811 0.25124313 0.40659129 0.17674724 0.17039086 -2.9803811 0 1107900 -2.9803857 -2.9803857 0.1101923 0.22695805 0.035905796 0.067713064 -2.9803857 0 1108000 -2.9803861 -2.9803861 0.030226857 0.017474217 0.036243276 0.036963078 -2.9803861 0 1108100 -2.9803862 -2.9803862 -0.0094081206 0.022538828 0.038023247 -0.088786437 -2.9803862 0 1108200 -2.9803862 -2.9803862 0.003658683 0.011625028 0.0052661421 -0.0059151212 -2.9803862 0 1108300 -2.9803862 -2.9803862 1.9056139e-05 2.297421e-05 2.3546735e-05 1.0647473e-05 -2.9803862 0 1108400 -2.9803862 -2.9803862 1.3353995e-07 4.7712569e-08 9.6434468e-08 2.564728e-07 -2.9803862 0 1108433 -2.9803862 -2.9803862 2.528812e-09 3.5083894e-09 1.4768926e-09 2.6011539e-09 -2.9803862 0 Loop time of 4.60932 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9802834053 -2.9803862272 -2.9803862272 Force two-norm initial, final = 0.0228595 1.08028e-10 Force max component initial, final = 0.0216783 2.80573e-11 Final line search alpha, max atom move = 0.5 1.40286e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4644 | 4.4644 | 4.4644 | 0.0 | 96.85 Neigh | 0.0056741 | 0.0056741 | 0.0056741 | 0.0 | 0.12 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 0.79 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.02 Other | | 0.1022 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108433 -2.9791748 -2.9791748 4.5663624 -1.7716032 1.8536611 13.617029 -2.9791748 0 1108500 -2.9792501 -2.9792501 0.20468099 0.17665552 0.34681908 0.090568382 -2.9792501 0 1108600 -2.9792512 -2.9792512 -0.021269403 -0.016502546 -0.026531834 -0.02077383 -2.9792512 0 1108700 -2.9792512 -2.9792512 0.0079823571 0.0032722708 0.0070677978 0.013607003 -2.9792512 0 1108800 -2.9792512 -2.9792512 -8.5823985e-05 -8.627701e-05 -0.00033144018 0.00016024523 -2.9792512 0 1108900 -2.9792512 -2.9792512 0.00013054634 0.00014604809 0.00027276595 -2.7175017e-05 -2.9792512 0 1109000 -2.9792512 -2.9792512 -4.0884818e-05 -5.5252118e-05 -5.2826812e-05 -1.4575523e-05 -2.9792512 0 1109100 -2.9792512 -2.9792512 3.1225443e-05 3.0751282e-06 2.4863834e-05 6.5737367e-05 -2.9792512 0 1109139 -2.9792512 -2.9792512 3.9610959e-09 -2.5390057e-06 2.1661504e-06 3.8473858e-07 -2.9792512 0 Loop time of 4.78708 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97917482048 -2.97925119115 -2.97925119115 Force two-norm initial, final = 0.0196713 1.21875e-08 Force max component initial, final = 0.0187012 3.48828e-09 Final line search alpha, max atom move = 0.5 1.74414e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6384 | 4.6384 | 4.6384 | 0.0 | 96.89 Neigh | 0.0044899 | 0.0044899 | 0.0044899 | 0.0 | 0.09 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.01 Other | | 0.1063 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109139 -2.9782896 -2.9782896 3.6484753 -1.4767148 1.4568952 10.965246 -2.9782896 0 1109200 -2.9783386 -2.9783386 -0.70566015 -0.37329326 -1.1901605 -0.55352664 -2.9783386 0 1109300 -2.9783395 -2.9783395 -0.027233467 -0.044143081 -0.034835829 -0.0027214907 -2.9783395 0 1109400 -2.9783395 -2.9783395 -3.1708444e-06 -0.00026444257 -0.00057233808 0.00082726811 -2.9783395 0 1109493 -2.9783395 -2.9783395 -1.6447097e-06 -2.4415403e-05 1.5492251e-05 3.9890228e-06 -2.9783395 0 Loop time of 2.34551 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97828960295 -2.97833953127 -2.97833953127 Force two-norm initial, final = 0.0158383 4.81602e-08 Force max component initial, final = 0.015064 3.35517e-08 Final line search alpha, max atom move = 0.5 1.67758e-08 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 96.76 Neigh | 0.0051301 | 0.0051301 | 0.0051301 | 0.0 | 0.22 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.78 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Other | | 0.05198 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109493 -2.9776374 -2.9776374 2.7092422 -1.095029 1.0519306 8.1708248 -2.9776374 0 1109500 -2.9776566 -2.9776566 -0.3312009 -0.45366672 -0.36335523 -0.17658074 -2.9776566 0 1109600 -2.9776647 -2.9776647 0.041800676 -0.11831043 -0.041208449 0.28492091 -2.9776647 0 1109700 -2.9776651 -2.9776651 -0.006080815 0.010507042 0.0058713396 -0.034620826 -2.9776651 0 1109800 -2.9776651 -2.9776651 0.0093803393 -0.0030858178 0.0045209787 0.026705857 -2.9776651 0 1109900 -2.9776651 -2.9776651 -0.0069126527 -0.0098241313 -0.0092516555 -0.0016621714 -2.9776651 0 1110000 -2.9776651 -2.9776651 -0.00015946752 -0.00040321699 -0.00025030731 0.00017512173 -2.9776651 0 1110100 -2.9776651 -2.9776651 -2.7119387e-08 -1.4679546e-07 -6.5029424e-07 7.1573155e-07 -2.9776651 0 1110186 -2.9776651 -2.9776651 2.1708437e-09 2.0073465e-09 1.1478861e-09 3.3572984e-09 -2.9776651 0 Loop time of 4.5295 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 = -2.97763742933 -2.97766514068 -2.97766514068 Force two-norm initial, final = 0.011787 6.17884e-12 Force max component initial, final = 0.0112279 4.61337e-12 Final line search alpha, max atom move = 1 4.61337e-12 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3902 | 4.3902 | 4.3902 | 0.0 | 96.93 Neigh | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 0.04 Comm | 0.035604 | 0.035604 | 0.035604 | 0.0 | 0.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.101 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 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 : 1110186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110186 -2.9772215 -2.9772215 1.7205965 -0.70294479 0.68728903 5.1774454 -2.9772215 0 1110200 -2.9772312 -2.9772312 0.033586936 0.10453524 0.083833628 -0.08760806 -2.9772312 0 1110300 -2.9772328 -2.9772328 0.01232094 -0.02394984 -0.12778104 0.1886937 -2.9772328 0 1110400 -2.9772329 -2.9772329 -0.0043179646 -0.0035205926 0.0084378423 -0.017871143 -2.9772329 0 1110500 -2.9772329 -2.9772329 0.001115937 0.0066177474 0.0014582175 -0.004728154 -2.9772329 0 1110575 -2.9772329 -2.9772329 2.151995e-05 -0.00023557794 0.00011684934 0.00018328844 -2.9772329 0 Loop time of 2.61903 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9772214981 -2.977232862 -2.977232862 Force two-norm initial, final = 0.00747714 7.88018e-07 Force max component initial, final = 0.00711594 3.23827e-07 Final line search alpha, max atom move = 1 3.23827e-07 Iterations, force evaluations = 389 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5375 | 2.5375 | 2.5375 | 0.0 | 96.89 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.08 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 0.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.02 Other | | 0.05857 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110575 -2.9770412 -2.9770412 0.70678772 -0.30983602 0.19904997 2.2311492 -2.9770412 0 1110600 -2.9770431 -2.9770431 -0.14947713 -0.15654387 0.04003834 -0.33192587 -2.9770431 0 1110700 -2.9770433 -2.9770433 0.10956007 0.060816619 0.11300326 0.15486032 -2.9770433 0 1110800 -2.9770433 -2.9770433 0.0006984542 0.0055749858 0.0086905975 -0.012170221 -2.9770433 0 1110900 -2.9770433 -2.9770433 -0.0039647932 -0.0037074216 -0.0055677194 -0.0026192386 -2.9770433 0 1111000 -2.9770433 -2.9770433 -0.0010851041 -0.001306178 -0.00098083007 -0.0009683044 -2.9770433 0 1111100 -2.9770433 -2.9770433 0.00015921438 0.00022383361 0.0001038132 0.00014999632 -2.9770433 0 1111200 -2.9770433 -2.9770433 -3.1144034e-06 -1.0257978e-05 6.2293322e-06 -5.3145646e-06 -2.9770433 0 1111279 -2.9770433 -2.9770433 -5.2297942e-07 -7.4369004e-07 -2.8471274e-07 -5.4053548e-07 -2.9770433 0 Loop time of 4.7642 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97704115173 -2.97704333043 -2.97704333043 Force two-norm initial, final = 0.00321171 1.51446e-09 Force max component initial, final = 0.0030669 1.02232e-09 Final line search alpha, max atom move = 0.5 5.11162e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6231 | 4.6231 | 4.6231 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.75 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Other | | 0.1045 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111279 -2.9770949 -2.9770949 -0.19387721 0.078535852 -0.071866143 -0.58830135 -2.9770949 0 1111300 -2.977095 -2.977095 -0.026948999 -0.0019708615 -0.03309826 -0.045777874 -2.977095 0 1111400 -2.977095 -2.977095 0.0078507404 -0.016813658 0.00084532127 0.039520558 -2.977095 0 1111500 -2.977095 -2.977095 0.00067122042 0.0013148545 0.0016011598 -0.00090235299 -2.977095 0 1111600 -2.977095 -2.977095 -0.00040538375 -0.00035104342 -0.00067498029 -0.00019012753 -2.977095 0 1111646 -2.977095 -2.977095 -1.754887e-06 -1.2376198e-05 -7.4305374e-06 1.4542075e-05 -2.977095 0 Loop time of 2.44644 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97709487496 -2.97709502516 -2.97709502516 Force two-norm initial, final = 0.000847888 5.86161e-08 Force max component initial, final = 0.000808712 1.99904e-08 Final line search alpha, max atom move = 0.5 9.99518e-09 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3729 | 2.3729 | 2.3729 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018794 | 0.018794 | 0.018794 | 0.0 | 0.77 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Other | | 0.05426 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111646 -2.9773847 -2.9773847 -1.1631687 0.49830879 -0.49785808 -3.4899569 -2.9773847 0 1111700 -2.9773897 -2.9773897 0.10677406 0.19538498 0.23334849 -0.10841128 -2.9773897 0 1111800 -2.9773899 -2.9773899 -0.019168634 -0.013614767 0.0015504404 -0.045441576 -2.9773899 0 1111900 -2.9773899 -2.9773899 -0.00097380452 -0.0018189543 -0.0021379428 0.0010354836 -2.9773899 0 1112000 -2.9773899 -2.9773899 -3.6029994e-07 1.6145146e-05 -1.4733759e-06 -1.575267e-05 -2.9773899 0 1112100 -2.9773899 -2.9773899 7.1567515e-06 1.1213506e-05 1.4188424e-05 -3.9316756e-06 -2.9773899 0 1112200 -2.9773899 -2.9773899 1.9373436e-06 7.2398703e-06 8.6556847e-06 -1.0083524e-05 -2.9773899 0 1112300 -2.9773899 -2.9773899 -2.7181279e-07 4.7771353e-07 8.9364902e-08 -1.3825168e-06 -2.9773899 0 1112352 -2.9773899 -2.9773899 -2.5633572e-10 -5.0577816e-08 7.5341782e-08 -2.5532973e-08 -2.9773899 0 Loop time of 4.5898 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97738471194 -2.97738986682 -2.97738986682 Force two-norm initial, final = 0.00503969 9.73948e-10 Force max component initial, final = 0.00479742 1.91155e-10 Final line search alpha, max atom move = 0.5 9.55775e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4506 | 4.4506 | 4.4506 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036041 | 0.036041 | 0.036041 | 0.0 | 0.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1023 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112352 -2.977911 -2.977911 -1.9388841 0.82577989 -0.6934948 -5.9489373 -2.977911 0 1112400 -2.9779271 -2.9779271 -0.58458236 -0.036294048 -0.67355314 -1.0438999 -2.9779271 0 1112500 -2.9779274 -2.9779274 0.0078562086 0.022574667 0.0077116937 -0.006717735 -2.9779274 0 1112600 -2.9779274 -2.9779274 0.0019470387 0.0024065839 0.0025053006 0.00092923176 -2.9779274 0 1112700 -2.9779274 -2.9779274 5.973537e-05 2.1552849e-05 9.0544679e-05 6.7108582e-05 -2.9779274 0 1112707 -2.9779274 -2.9779274 -4.1442458e-08 -1.6107369e-08 -1.2807132e-07 1.9851316e-08 -2.9779274 0 Loop time of 2.2385 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97791098764 -2.97792739418 -2.97792739418 Force two-norm initial, final = 0.00858504 1.23127e-08 Force max component initial, final = 0.00817691 2.97267e-09 Final line search alpha, max atom move = 0.5 1.48633e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1686 | 2.1686 | 2.1686 | 0.0 | 96.88 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.08 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Other | | 0.04985 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1112707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112707 -2.9786709 -2.9786709 -2.8360259 1.1600436 -1.0425005 -8.6256209 -2.9786709 0 1112800 -2.9787046 -2.9787046 -0.05485327 -0.38930771 0.48421651 -0.25946861 -2.9787046 0 1112900 -2.978705 -2.978705 0.0049356389 0.0034279936 -0.0026848931 0.014063816 -2.978705 0 1113000 -2.978705 -2.978705 -0.04158268 -0.045506115 -0.039848069 -0.039393857 -2.978705 0 1113100 -2.978705 -2.978705 -0.0016700433 -0.0011474179 -0.0012939489 -0.0025687632 -2.978705 0 1113126 -2.978705 -2.978705 -0.00016564806 0.00019282463 0.00021466005 -0.00090442887 -2.978705 0 Loop time of 2.8181 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97867087517 -2.97870496521 -2.97870496521 Force two-norm initial, final = 0.0124325 1.49167e-06 Force max component initial, final = 0.0118543 1.24298e-06 Final line search alpha, max atom move = 1 1.24298e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7311 | 2.7311 | 2.7311 | 0.0 | 96.91 Neigh | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.06 Comm | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.01 Other | | 0.06269 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1113126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113126 -2.9796591 -2.9796591 -3.6548528 1.3914956 -1.4523848 -10.903669 -2.9796591 0 1113200 -2.9797141 -2.9797141 0.022681463 0.15484444 -0.10510588 0.018305828 -2.9797141 0 1113300 -2.9797154 -2.9797154 -0.0086700944 0.0084473938 -0.02765037 -0.0068073075 -2.9797154 0 1113400 -2.9797154 -2.9797154 0.016983086 0.023050656 0.007465589 0.020433013 -2.9797154 0 1113500 -2.9797154 -2.9797154 -6.1832187e-05 2.0965662e-05 -0.00059846151 0.00039199929 -2.9797154 0 1113600 -2.9797154 -2.9797154 -4.3044929e-06 -3.7372769e-06 -1.3694129e-05 4.5179273e-06 -2.9797154 0 1113664 -2.9797154 -2.9797154 1.6030904e-07 -9.4991084e-08 1.6941723e-07 4.0650097e-07 -2.9797154 0 Loop time of 3.56348 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97965910001 -2.97971537685 -2.97971537685 Force two-norm initial, final = 0.0157349 7.43466e-10 Force max component initial, final = 0.0149818 5.58546e-10 Final line search alpha, max atom move = 1 5.58546e-10 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4539 | 3.4539 | 3.4539 | 0.0 | 96.93 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.05 Comm | 0.027805 | 0.027805 | 0.027805 | 0.0 | 0.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.02 Other | | 0.07931 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 449.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113664 -2.9808593 -2.9808593 -4.3011512 1.7100686 -1.7404719 -12.87305 -2.9808593 0 1113700 -2.9809318 -2.9809318 -0.63942994 -0.14022489 -1.6358928 -0.1421721 -2.9809318 0 1113800 -2.9809381 -2.9809381 0.42688549 0.40011432 0.72846486 0.1520773 -2.9809381 0 1113900 -2.9809395 -2.9809395 0.047151789 -0.015749212 0.12808895 0.02911563 -2.9809395 0 1114000 -2.9809396 -2.9809396 -0.075878427 -0.081700964 -0.11289724 -0.033037083 -2.9809396 0 1114100 -2.9809397 -2.9809397 -0.0091467362 -0.0069822135 -0.0081718031 -0.012286192 -2.9809397 0 1114200 -2.9809397 -2.9809397 -0.0038836515 -0.0084316844 -0.00022936589 -0.0029899041 -2.9809397 0 1114300 -2.9809397 -2.9809397 7.2663496e-06 -7.7268251e-05 -4.3610163e-05 0.00014267746 -2.9809397 0 1114369 -2.9809397 -2.9809397 1.9968418e-06 5.6752118e-06 -1.0363299e-05 1.0678613e-05 -2.9809397 0 Loop time of 4.66271 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98085934745 -2.98093970465 -2.98093970465 Force two-norm initial, final = 0.0185987 2.38887e-08 Force max component initial, final = 0.0176828 1.46689e-08 Final line search alpha, max atom move = 0.5 7.33444e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5176 | 4.5176 | 4.5176 | 0.0 | 96.89 Neigh | 0.0035911 | 0.0035911 | 0.0035911 | 0.0 | 0.08 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 0.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.1043 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114369 -2.9822316 -2.9822316 -4.8100751 1.9511703 -2.0515165 -14.329879 -2.9822316 0 1114400 -2.9823248 -2.9823248 0.97768797 1.5942441 0.41045218 0.92836761 -2.9823248 0 1114500 -2.9823324 -2.9823324 -0.039974464 -0.20490659 0.12634635 -0.041363146 -2.9823324 0 1114600 -2.9823331 -2.9823331 -0.0031242977 -0.030120646 0.17452134 -0.15377359 -2.9823331 0 1114700 -2.9823333 -2.9823333 0.021017881 0.10652274 -0.015926272 -0.027542828 -2.9823333 0 1114800 -2.9823333 -2.9823333 0.013924907 0.0038739236 0.015832199 0.022068599 -2.9823333 0 1114900 -2.9823333 -2.9823333 -0.0012500858 -0.0013636304 0.0013371505 -0.0037237776 -2.9823333 0 1115000 -2.9823333 -2.9823333 3.5143642e-06 -1.9402753e-05 2.9043751e-06 2.704147e-05 -2.9823333 0 1115075 -2.9823333 -2.9823333 -3.4479131e-08 -4.329503e-08 1.4566605e-08 -7.4708969e-08 -2.9823333 0 Loop time of 4.66807 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98223156314 -2.98233331834 -2.98233331834 Force two-norm initial, final = 0.0207381 7.14271e-09 Force max component initial, final = 0.0196776 2.45875e-09 Final line search alpha, max atom move = 0.5 1.22937e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5224 | 4.5224 | 4.5224 | 0.0 | 96.88 Neigh | 0.00471 | 0.00471 | 0.00471 | 0.0 | 0.10 Comm | 0.036605 | 0.036605 | 0.036605 | 0.0 | 0.78 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1034 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115075 -2.9836988 -2.9836988 -5.0286292 2.1240978 -2.295146 -14.914839 -2.9836988 0 1115100 -2.9838004 -2.9838004 0.49700548 0.49539239 0.53991355 0.45571049 -2.9838004 0 1115200 -2.9838106 -2.9838106 0.039999386 0.086472633 0.0062984682 0.027227058 -2.9838106 0 1115300 -2.9838118 -2.9838118 -0.012446578 -0.013204699 0.033031042 -0.057166077 -2.9838118 0 1115400 -2.983812 -2.983812 -0.029784179 -0.06100512 -0.008900414 -0.019447002 -2.983812 0 1115500 -2.983812 -2.983812 0.00084205536 0.0037806904 -0.0013118588 5.7334503e-05 -2.983812 0 1115600 -2.983812 -2.983812 4.2819339e-06 1.5140807e-05 3.3001017e-07 -2.6250153e-06 -2.983812 0 1115700 -2.983812 -2.983812 2.7014466e-08 1.247253e-08 1.1590612e-07 -4.7335248e-08 -2.983812 0 1115786 -2.983812 -2.983812 1.7757352e-09 2.6402753e-09 2.1151407e-09 5.7178957e-10 -2.983812 0 Loop time of 4.67937 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98369876793 -2.98381197629 -2.98381197629 Force two-norm initial, final = 0.0216393 5.27112e-12 Force max component initial, final = 0.0204735 3.62247e-12 Final line search alpha, max atom move = 0.5 1.81123e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5353 | 4.5353 | 4.5353 | 0.0 | 96.92 Neigh | 0.003865 | 0.003865 | 0.003865 | 0.0 | 0.08 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 0.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.02 Other | | 0.1031 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115786 -2.9851286 -2.9851286 -4.7867673 2.2255128 -2.4357431 -14.150072 -2.9851286 0 1115800 -2.9852124 -2.9852124 0.1968256 0.16527821 -0.052555825 0.47775441 -2.9852124 0 1115900 -2.985231 -2.985231 0.011690251 -0.075919282 0.16333198 -0.052341944 -2.985231 0 1116000 -2.9852311 -2.9852311 0.0024060329 -0.0041482653 -0.0063786538 0.017745018 -2.9852311 0 1116100 -2.9852311 -2.9852311 -0.0019363208 0.0027702037 -0.0045450299 -0.0040341363 -2.9852311 0 1116200 -2.9852311 -2.9852311 -0.00036162114 -0.00046909355 -0.00033123783 -0.00028453202 -2.9852311 0 1116290 -2.9852311 -2.9852311 -0.00011899297 -1.6737632e-05 -2.660714e-05 -0.00031363414 -2.9852311 0 Loop time of 3.32527 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98512863385 -2.98523107475 -2.98523107475 Force two-norm initial, final = 0.0206316 4.78972e-07 Force max component initial, final = 0.0194165 4.30392e-07 Final line search alpha, max atom move = 1 4.30392e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2208 | 3.2208 | 3.2208 | 0.0 | 96.86 Neigh | 0.0043161 | 0.0043161 | 0.0043161 | 0.0 | 0.13 Comm | 0.025915 | 0.025915 | 0.025915 | 0.0 | 0.78 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.02 Other | | 0.07362 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116290 -2.9863026 -2.9863026 -3.848026 2.2267905 -2.3898067 -11.381062 -2.9863026 0 1116300 -2.9863524 -2.9863524 -2.2030574 -8.3771335 -1.0633162 2.8312776 -2.9863524 0 1116400 -2.9863667 -2.9863667 -0.53739568 -0.60119224 -0.97725715 -0.033737652 -2.9863667 0 1116500 -2.9863688 -2.9863688 -0.03242449 -0.19917413 -0.11766575 0.21956641 -2.9863688 0 1116600 -2.9863691 -2.9863691 0.053215432 -0.02424284 0.071550978 0.11233816 -2.9863691 0 1116700 -2.9863692 -2.9863692 -0.0014290687 0.0019811214 -0.05726412 0.050995793 -2.9863692 0 1116800 -2.9863692 -2.9863692 0.015416435 0.0063189953 0.031304886 0.0086254244 -2.9863692 0 1116900 -2.9863692 -2.9863692 -5.9724488e-05 0.00010487904 -8.5532603e-05 -0.0001985199 -2.9863692 0 1116994 -2.9863692 -2.9863692 -6.0157613e-07 9.7422106e-07 -1.93681e-06 -8.4213946e-07 -2.9863692 0 Loop time of 4.65526 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98630264968 -2.98636920125 -2.98636920125 Force two-norm initial, final = 0.0168048 3.77088e-09 Force max component initial, final = 0.0156116 2.65633e-09 Final line search alpha, max atom move = 0.5 1.32816e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5108 | 4.5108 | 4.5108 | 0.0 | 96.90 Neigh | 0.003536 | 0.003536 | 0.003536 | 0.0 | 0.08 Comm | 0.036261 | 0.036261 | 0.036261 | 0.0 | 0.78 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1037 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116994 -2.9869494 -2.9869494 -2.0832304 2.0900554 -2.0838322 -6.2559142 -2.9869494 0 1117000 -2.9869628 -2.9869628 -0.42359994 -0.62266628 -0.31882825 -0.3293053 -2.9869628 0 1117100 -2.9869687 -2.9869687 0.032594762 0.13816584 -0.029964019 -0.010417532 -2.9869687 0 1117200 -2.9869689 -2.9869689 -0.024241502 -0.09978821 -0.029475192 0.056538897 -2.9869689 0 1117300 -2.9869689 -2.9869689 0.02070308 0.10388718 0.00051230015 -0.042290241 -2.9869689 0 1117400 -2.9869689 -2.9869689 0.0079329366 0.0091274253 0.0068653979 0.0078059866 -2.9869689 0 1117500 -2.9869689 -2.9869689 0.00022739021 -0.00030216262 0.00018504347 0.00079928977 -2.9869689 0 1117600 -2.9869689 -2.9869689 -0.00060735851 -0.00057593322 -0.0015049226 0.00025878031 -2.9869689 0 1117700 -2.9869689 -2.9869689 5.8239807e-07 -1.0494739e-07 8.8291468e-07 9.6922692e-07 -2.9869689 0 1117800 -2.9869689 -2.9869689 1.8101028e-07 1.7000924e-08 1.0394519e-06 -5.1342202e-07 -2.9869689 0 1117900 -2.9869689 -2.9869689 -3.6711922e-08 -4.5510112e-08 -1.9871426e-08 -4.4754228e-08 -2.9869689 0 1118000 -2.9869689 -2.9869689 7.1496438e-12 -4.4395667e-11 4.1712458e-11 2.413214e-11 -2.9869689 0 1118006 -2.9869689 -2.9869689 -1.5853601e-11 -3.8075601e-11 1.9561686e-11 -2.9046888e-11 -2.9869689 0 Loop time of 6.85227 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98694943474 -2.98696893447 -2.98696893447 Force two-norm initial, final = 0.0097733 8.52903e-14 Force max component initial, final = 0.0085791 5.2201e-14 Final line search alpha, max atom move = 0.5 2.61005e-14 Iterations, force evaluations = 1012 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6434 | 6.6434 | 6.6434 | 0.0 | 96.95 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.03 Comm | 0.05293 | 0.05293 | 0.05293 | 0.0 | 0.77 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.02 Other | | 0.1528 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118006 -2.9868274 -2.9868274 0.5064408 1.7504587 -1.5545176 1.3233813 -2.9868274 0 1118100 -2.9868284 -2.9868284 0.074735091 0.055384845 0.099834474 0.068985954 -2.9868284 0 1118200 -2.9868284 -2.9868284 -0.010193741 0.01356374 -0.0093101151 -0.034834848 -2.9868284 0 1118300 -2.9868284 -2.9868284 -0.0066026766 -0.010114035 -0.0095182727 -0.00017572201 -2.9868284 0 1118400 -2.9868284 -2.9868284 -0.00019206218 -0.00076645044 -5.8637711e-06 0.00019612767 -2.9868284 0 1118500 -2.9868284 -2.9868284 0.00044895687 0.00071788659 0.00047319438 0.00015578964 -2.9868284 0 1118507 -2.9868284 -2.9868284 8.4656175e-05 0.00014077277 0.00019782627 -8.4630517e-05 -2.9868284 0 Loop time of 3.39337 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98682741537 -2.98682840374 -2.98682840374 Force two-norm initial, final = 0.00372274 3.58526e-07 Force max component initial, final = 0.00240018 2.71281e-07 Final line search alpha, max atom move = 1 2.71281e-07 Iterations, force evaluations = 501 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2919 | 3.2919 | 3.2919 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.02 Other | | 0.07487 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118507 -2.9858794 -2.9858794 3.3830337 1.2152112 -0.79605196 9.7299418 -2.9858794 0 1118600 -2.9859218 -2.9859218 -0.28213402 -0.45468667 -0.38498403 -0.0067313608 -2.9859218 0 1118700 -2.9859222 -2.9859222 -0.12517582 0.0055510026 -0.12180613 -0.25927234 -2.9859222 0 1118800 -2.9859224 -2.9859224 0.015926755 0.010718571 0.024848294 0.0122134 -2.9859224 0 1118900 -2.9859225 -2.9859225 0.00043619164 -0.0018326895 0.0003991572 0.0027421072 -2.9859225 0 1119000 -2.9859225 -2.9859225 0.00033699732 0.00012738329 0.00039210634 0.00049150232 -2.9859225 0 1119100 -2.9859225 -2.9859225 0.00012641514 0.00022631626 9.3997102e-05 5.8932049e-05 -2.9859225 0 1119200 -2.9859225 -2.9859225 4.2597917e-06 3.2449317e-06 1.5579458e-05 -6.0450146e-06 -2.9859225 0 1119214 -2.9859225 -2.9859225 1.2276009e-07 -1.1628117e-07 2.5188068e-07 2.3268077e-07 -2.9859225 0 Loop time of 4.67032 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98587936416 -2.98592245604 -2.98592245604 Force two-norm initial, final = 0.0139945 8.34079e-09 Force max component initial, final = 0.0133419 1.85682e-09 Final line search alpha, max atom move = 0.5 9.28412e-10 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5258 | 4.5258 | 4.5258 | 0.0 | 96.90 Neigh | 0.0035131 | 0.0035131 | 0.0035131 | 0.0 | 0.08 Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 0.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.02 Other | | 0.1039 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119214 -2.9843034 -2.9843034 5.8665682 0.63893303 0.010313096 16.950459 -2.9843034 0 1119300 -2.9844267 -2.9844267 0.11300578 -0.017387378 0.0023162596 0.35408846 -2.9844267 0 1119400 -2.9844269 -2.9844269 -0.0063008712 -0.039489889 -0.057550649 0.078137924 -2.9844269 0 1119500 -2.984427 -2.984427 -0.032037302 -0.057059573 -0.052118494 0.013066162 -2.984427 0 1119600 -2.984427 -2.984427 0.00036260823 0.00039814343 0.00032846162 0.00036121962 -2.984427 0 1119700 -2.984427 -2.984427 -2.4033395e-05 4.5900047e-05 -9.3072461e-05 -2.4927771e-05 -2.984427 0 1119800 -2.984427 -2.984427 1.1828912e-05 4.2299361e-06 1.9275715e-05 1.1981084e-05 -2.984427 0 1119900 -2.984427 -2.984427 -6.2257709e-07 -1.9339192e-07 -1.0586669e-06 -6.1567241e-07 -2.984427 0 1119923 -2.984427 -2.984427 -1.9346882e-10 -3.7817958e-09 -2.0855237e-09 5.2869131e-09 -2.984427 0 Loop time of 4.64149 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98430336559 -2.98442696929 -2.98442696929 Force two-norm initial, final = 0.0241403 6.4413e-11 Force max component initial, final = 0.0232476 1.54875e-11 Final line search alpha, max atom move = 0.5 7.74377e-12 Iterations, force evaluations = 709 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4918 | 4.4918 | 4.4918 | 0.0 | 96.77 Neigh | 0.0081542 | 0.0081542 | 0.0081542 | 0.0 | 0.18 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 0.80 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1038 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 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 : 1119923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119923 -2.9824125 -2.9824125 7.3475195 -0.094852598 0.56607724 21.571334 -2.9824125 0 1120000 -2.9825969 -2.9825969 -0.28383687 0.44056023 -0.61007507 -0.68199577 -2.9825969 0 1120100 -2.9826028 -2.9826028 0.55617498 0.35488148 0.7633717 0.55027175 -2.9826028 0 1120200 -2.9826033 -2.9826033 -0.011100563 -0.023085511 -0.056611656 0.046395477 -2.9826033 0 1120300 -2.9826033 -2.9826033 -0.14101682 -0.14615024 -0.13147066 -0.14542957 -2.9826033 0 1120400 -2.9826033 -2.9826033 -0.0095921035 -0.016185107 -0.014770301 0.0021790974 -2.9826033 0 1120500 -2.9826033 -2.9826033 -4.4596072e-05 -0.0002202887 -0.00023999134 0.00032649182 -2.9826033 0 1120600 -2.9826033 -2.9826033 1.0861675e-06 -8.6057389e-06 -1.2710573e-05 2.4574814e-05 -2.9826033 0 1120634 -2.9826033 -2.9826033 2.5149431e-08 -8.0902121e-06 1.0175242e-05 -2.0095815e-06 -2.9826033 0 Loop time of 4.77224 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98241252406 -2.98260334295 -2.98260334295 Force two-norm initial, final = 0.0306938 1.97956e-08 Force max component initial, final = 0.0295956 1.39659e-08 Final line search alpha, max atom move = 0.5 6.98295e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6211 | 4.6211 | 4.6211 | 0.0 | 96.83 Neigh | 0.0056798 | 0.0056798 | 0.0056798 | 0.0 | 0.12 Comm | 0.037455 | 0.037455 | 0.037455 | 0.0 | 0.78 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.02 Other | | 0.1071 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120634 -2.9804764 -2.9804764 7.6844754 -0.94961139 0.85447941 23.148558 -2.9804764 0 1120700 -2.9806838 -2.9806838 -0.57260175 0.48281608 -1.8231841 -0.3774372 -2.9806838 0 1120800 -2.980691 -2.980691 -0.54439306 -0.80639199 -0.23552016 -0.59126703 -2.980691 0 1120900 -2.9806917 -2.9806917 0.0089129063 -0.044248318 0.072557175 -0.0015701377 -2.9806917 0 1121000 -2.9806917 -2.9806917 -0.002224387 -0.0092824785 -0.03078068 0.033389997 -2.9806917 0 1121100 -2.9806918 -2.9806918 0.032199945 0.020924275 0.029728036 0.045947524 -2.9806918 0 1121200 -2.9806918 -2.9806918 0.00065143732 0.00069407755 0.00076797503 0.00049225939 -2.9806918 0 1121300 -2.9806918 -2.9806918 4.6501416e-05 6.126212e-05 5.3572057e-05 2.4670072e-05 -2.9806918 0 1121340 -2.9806918 -2.9806918 -9.7323631e-09 2.0182028e-05 -1.9502609e-05 -7.0861573e-07 -2.9806918 0 Loop time of 4.72847 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98047642629 -2.98069177477 -2.98069177477 Force two-norm initial, final = 0.0329744 4.23732e-08 Force max component initial, final = 0.0317738 2.77189e-08 Final line search alpha, max atom move = 0.5 1.38594e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5814 | 4.5814 | 4.5814 | 0.0 | 96.89 Neigh | 0.0061035 | 0.0061035 | 0.0061035 | 0.0 | 0.13 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.02 Other | | 0.1042 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121340 -2.9786519 -2.9786519 7.6342751 -1.1298312 0.98825423 23.044402 -2.9786519 0 1121400 -2.9788548 -2.9788548 -0.067330807 0.20716972 0.38000562 -0.78916776 -2.9788548 0 1121500 -2.9788581 -2.9788581 -0.00019377457 0.01166229 0.014340163 -0.026583777 -2.9788581 0 1121600 -2.9788581 -2.9788581 -0.0013788842 -0.0041008484 -0.0058234038 0.0057875995 -2.9788581 0 1121700 -2.9788582 -2.9788582 -0.00010542689 0.00098806834 0.00022997905 -0.0015343281 -2.9788582 0 1121800 -2.9788582 -2.9788582 0.0002367016 0.00024407316 6.2747962e-05 0.00040328366 -2.9788582 0 1121900 -2.9788582 -2.9788582 -0.00010518087 -2.8007293e-05 -0.00031419617 2.6660841e-05 -2.9788582 0 1122000 -2.9788582 -2.9788582 1.3069356e-07 2.293379e-06 -7.9021292e-07 -1.1110854e-06 -2.9788582 0 1122054 -2.9788582 -2.9788582 1.2452135e-07 3.2123825e-07 2.7148214e-07 -2.1915636e-07 -2.9788582 0 Loop time of 4.74865 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97865190181 -2.9788581518 -2.9788581518 Force two-norm initial, final = 0.032805 7.23666e-10 Force max component initial, final = 0.0316461 4.4141e-10 Final line search alpha, max atom move = 1 4.4141e-10 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5989 | 4.5989 | 4.5989 | 0.0 | 96.85 Neigh | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 0.13 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.1057 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122054 -2.9795905 -2.9795905 -2.7335005 -0.60271931 0.7468688 -8.3446509 -2.9795905 0 1122100 -2.9796225 -2.9796225 -0.33535348 -0.58910312 0.065018844 -0.48197616 -2.9796225 0 1122200 -2.9796231 -2.9796231 -0.0067680234 -0.017781953 0.012866209 -0.015388326 -2.9796231 0 1122300 -2.9796232 -2.9796232 0.0011615037 -0.0056352325 -0.0010766494 0.010196393 -2.9796232 0 1122400 -2.9796232 -2.9796232 0.00038483527 0.0025538525 -0.0011072226 -0.0002921241 -2.9796232 0 1122500 -2.9796232 -2.9796232 -0.00024707926 -0.00022383168 0.00020544041 -0.00072284651 -2.9796232 0 1122600 -2.9796232 -2.9796232 2.1002393e-06 8.5968501e-06 6.157915e-06 -8.4540472e-06 -2.9796232 0 1122660 -2.9796232 -2.9796232 3.7790399e-06 2.0760806e-06 3.5761754e-06 5.6848637e-06 -2.9796232 0 Loop time of 3.96778 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97959049198 -2.97962317613 -2.97962317613 Force two-norm initial, final = 0.0119322 9.67253e-09 Force max component initial, final = 0.0114651 7.81084e-09 Final line search alpha, max atom move = 1 7.81084e-09 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8446 | 3.8446 | 3.8446 | 0.0 | 96.89 Neigh | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.06 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.79 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.02 Other | | 0.08865 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1122660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122660 -2.9778076 -2.9778076 6.800152 -1.4743815 1.178068 20.69677 -2.9778076 0 1122700 -2.9779689 -2.9779689 -0.16025242 -0.039220731 -0.7024191 0.26088257 -2.9779689 0 1122800 -2.9779756 -2.9779756 -0.0056298522 0.17961388 0.035989065 -0.2324925 -2.9779756 0 1122900 -2.977976 -2.977976 0.022753693 -0.0047546231 0.014852429 0.058163272 -2.977976 0 1123000 -2.977976 -2.977976 -0.090238814 -0.11438358 -0.031520209 -0.12481265 -2.977976 0 1123100 -2.977976 -2.977976 0.010394897 0.011376636 0.016523984 0.0032840704 -2.977976 0 1123200 -2.977976 -2.977976 0.00034255746 0.00078688554 0.00025986928 -1.908243e-05 -2.977976 0 1123300 -2.977976 -2.977976 0.00022864486 8.532756e-05 0.00060078539 -1.7836435e-07 -2.977976 0 1123367 -2.977976 -2.977976 3.5498712e-08 -5.8905791e-07 5.5431666e-07 1.4123738e-07 -2.977976 0 Loop time of 4.74635 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97780755902 -2.97797603064 -2.97797603064 Force two-norm initial, final = 0.0295223 1.3179e-08 Force max component initial, final = 0.0284304 2.77944e-09 Final line search alpha, max atom move = 0.5 1.38972e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5955 | 4.5955 | 4.5955 | 0.0 | 96.82 Neigh | 0.007283 | 0.007283 | 0.007283 | 0.0 | 0.15 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.78 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.02 Other | | 0.1056 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123367 -2.9764017 -2.9764017 5.9044022 -1.5876065 1.0143864 18.286427 -2.9764017 0 1123400 -2.9765226 -2.9765226 0.33884787 -0.38328142 -0.019038742 1.4188638 -2.9765226 0 1123500 -2.9765319 -2.9765319 -0.47019906 -0.55786262 -0.56152601 -0.29120855 -2.9765319 0 1123600 -2.9765336 -2.9765336 0.010360195 0.10602385 0.034383844 -0.10932711 -2.9765336 0 1123700 -2.9765337 -2.9765337 0.064561361 0.041771992 0.047265643 0.10464645 -2.9765337 0 1123800 -2.9765337 -2.9765337 0.0050367351 -0.00042149956 0.01152293 0.0040087751 -2.9765337 0 1123900 -2.9765337 -2.9765337 0.0024782155 0.00010854213 0.0041260566 0.0032000477 -2.9765337 0 1124000 -2.9765337 -2.9765337 0.00010301166 0.00011738749 0.00011326416 7.8383324e-05 -2.9765337 0 1124071 -2.9765337 -2.9765337 1.0826941e-05 2.5317048e-05 -1.5215778e-05 2.2379552e-05 -2.9765337 0 Loop time of 4.61856 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97640170506 -2.97653369526 -2.97653369526 Force two-norm initial, final = 0.0261096 7.14235e-08 Force max component initial, final = 0.025131 3.48097e-08 Final line search alpha, max atom move = 0.5 1.74049e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4743 | 4.4743 | 4.4743 | 0.0 | 96.88 Neigh | 0.0052741 | 0.0052741 | 0.0052741 | 0.0 | 0.11 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 0.78 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.02 Other | | 0.1019 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124071 -2.975224 -2.975224 4.9444549 -1.5020817 0.87979698 15.455649 -2.975224 0 1124100 -2.9753048 -2.9753048 0.46769307 0.59668399 0.77791127 0.028483956 -2.9753048 0 1124200 -2.9753151 -2.9753151 0.30310383 0.4001372 0.60190598 -0.092731693 -2.9753151 0 1124300 -2.975318 -2.975318 0.21148804 0.23128491 0.25412659 0.14905264 -2.975318 0 1124400 -2.9753189 -2.9753189 0.16443141 0.16918838 0.019772409 0.30433344 -2.9753189 0 1124500 -2.9753194 -2.9753194 0.00090252231 0.0009319456 0.02052642 -0.018750799 -2.9753194 0 1124600 -2.9753194 -2.9753194 3.4042737e-05 -0.00055227374 0.00082912081 -0.00017471886 -2.9753194 0 1124700 -2.9753194 -2.9753194 -2.6810028e-05 -0.00036356854 0.00043948612 -0.00015634766 -2.9753194 0 1124800 -2.9753194 -2.9753194 2.2034526e-05 1.1378138e-05 5.9226426e-05 -4.5009863e-06 -2.9753194 0 1124846 -2.9753194 -2.9753194 -1.2526163e-05 -5.0228866e-05 -2.2409372e-05 3.505975e-05 -2.9753194 0 Loop time of 5.11114 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.975224043 -2.97531942346 -2.97531942346 Force two-norm initial, final = 0.022088 1.02246e-07 Force max component initial, final = 0.0212493 6.90856e-08 Final line search alpha, max atom move = 0.5 3.45428e-08 Iterations, force evaluations = 775 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9493 | 4.9493 | 4.9493 | 0.0 | 96.83 Neigh | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 0.12 Comm | 0.040008 | 0.040008 | 0.040008 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1147 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124846 -2.9742787 -2.9742787 3.9786541 -1.2599824 0.71169174 12.484253 -2.9742787 0 1124900 -2.9743383 -2.9743383 -0.27807611 0.1181203 -0.39068524 -0.5616634 -2.9743383 0 1125000 -2.9743406 -2.9743406 -0.16292038 -0.024775132 -0.40808116 -0.055904852 -2.9743406 0 1125100 -2.9743412 -2.9743412 -0.064023055 -0.0080904797 -0.13539856 -0.048580125 -2.9743412 0 1125200 -2.9743415 -2.9743415 -0.014147071 -0.042058152 -0.032689468 0.032306407 -2.9743415 0 1125300 -2.9743416 -2.9743416 0.0057980643 0.0036402346 0.0054902562 0.0082637022 -2.9743416 0 1125400 -2.9743416 -2.9743416 6.7735291e-05 0.00049922994 -0.00074682848 0.0004508044 -2.9743416 0 1125500 -2.9743416 -2.9743416 -0.00030313322 -0.00030618608 -0.00043559316 -0.00016762043 -2.9743416 0 1125600 -2.9743416 -2.9743416 7.9032235e-05 -1.3959626e-05 0.00013972909 0.00011132724 -2.9743416 0 1125700 -2.9743416 -2.9743416 3.3405408e-05 6.1450983e-05 -1.5226083e-05 5.3991325e-05 -2.9743416 0 1125800 -2.9743416 -2.9743416 4.6814462e-06 -3.1396492e-06 9.0294157e-06 8.1545721e-06 -2.9743416 0 1125900 -2.9743416 -2.9743416 7.0278047e-07 -7.9518861e-07 2.0298709e-06 8.7365913e-07 -2.9743416 0 1125901 -2.9743416 -2.9743416 7.0278047e-07 -7.9518861e-07 2.0298709e-06 8.7365913e-07 -2.9743416 0 Loop time of 6.97577 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97427871915 -2.97434156958 -2.97434156958 Force two-norm initial, final = 0.0178453 4.1294e-09 Force max component initial, final = 0.0171702 2.79251e-09 Final line search alpha, max atom move = 0.5 1.39626e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.761 | 6.761 | 6.761 | 0.0 | 96.92 Neigh | 0.003974 | 0.003974 | 0.003974 | 0.0 | 0.06 Comm | 0.054228 | 0.054228 | 0.054228 | 0.0 | 0.78 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.02 Other | | 0.1552 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125901 -2.973561 -2.973561 3.0372306 -0.9758475 0.53902557 9.5485137 -2.973561 0 1126000 -2.9735975 -2.9735975 -0.14561791 -0.087766008 -0.11190257 -0.23718515 -2.9735975 0 1126100 -2.9735978 -2.9735978 0.022868041 0.024703016 0.0039158521 0.039985254 -2.9735978 0 1126200 -2.9735979 -2.9735979 -0.033119462 -0.011866519 -0.011151688 -0.076340178 -2.9735979 0 1126300 -2.9735979 -2.9735979 0.0023669294 0.0042529019 0.0010766873 0.001771199 -2.9735979 0 1126347 -2.9735979 -2.9735979 -0.00019649749 -3.0645455e-05 -0.00023488407 -0.00032396293 -2.9735979 0 Loop time of 2.92368 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97356095459 -2.97359785984 -2.97359785984 Force two-norm initial, final = 0.0136432 5.59702e-07 Force max component initial, final = 0.0131364 4.45692e-07 Final line search alpha, max atom move = 1 4.45692e-07 Iterations, force evaluations = 446 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8312 | 2.8312 | 2.8312 | 0.0 | 96.84 Neigh | 0.0035391 | 0.0035391 | 0.0035391 | 0.0 | 0.12 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 0.80 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.02 Other | | 0.0651 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126347 -2.9730669 -2.9730669 2.0805339 -0.74393984 0.37017423 6.6153674 -2.9730669 0 1126400 -2.973084 -2.973084 -0.18632287 -0.053636084 -0.55510854 0.049776028 -2.973084 0 1126500 -2.9730847 -2.9730847 -0.049867805 -0.092001575 0.015751271 -0.073353109 -2.9730847 0 1126600 -2.9730847 -2.9730847 -0.0043008825 0.00028818135 -0.012305154 -0.00088567514 -2.9730847 0 1126700 -2.9730847 -2.9730847 -6.0297927e-05 0.0065668202 -0.0087668273 0.0020191133 -2.9730847 0 1126800 -2.9730847 -2.9730847 0.00035213841 0.00062119486 5.5797525e-05 0.00037942284 -2.9730847 0 1126900 -2.9730847 -2.9730847 8.4251136e-08 1.200817e-08 1.4745151e-07 9.3293728e-08 -2.9730847 0 1126911 -2.9730847 -2.9730847 -6.8012729e-07 -1.2082663e-06 -1.717465e-07 -6.6036905e-07 -2.9730847 0 Loop time of 3.7128 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 = -2.97306692539 -2.97308468801 -2.97308468801 Force two-norm initial, final = 0.00945624 1.92308e-09 Force max component initial, final = 0.00910319 1.66295e-09 Final line search alpha, max atom move = 1 1.66295e-09 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5989 | 3.5989 | 3.5989 | 0.0 | 96.93 Neigh | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.05 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 0.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.02 Other | | 0.08247 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 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 : 1126911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126911 -2.9727937 -2.9727937 1.1871665 -0.31497135 0.20930335 3.6671674 -2.9727937 0 1127000 -2.9727992 -2.9727992 0.022926356 -0.046702589 0.056806379 0.058675277 -2.9727992 0 1127100 -2.9727993 -2.9727993 -0.013758305 -0.010960927 -0.020731965 -0.0095820216 -2.9727993 0 1127200 -2.9727993 -2.9727993 0.0034205939 -0.018579137 0.031745809 -0.0029048906 -2.9727993 0 1127300 -2.9727993 -2.9727993 6.8788446e-05 -9.9647931e-05 4.9337134e-05 0.00025667614 -2.9727993 0 1127400 -2.9727993 -2.9727993 -2.0242435e-05 -1.3376089e-05 -1.0985888e-05 -3.6365328e-05 -2.9727993 0 1127500 -2.9727993 -2.9727993 6.3808124e-07 5.744823e-07 1.0486945e-06 2.9106692e-07 -2.9727993 0 1127600 -2.9727993 -2.9727993 -3.4609583e-11 -5.7262055e-08 2.0904422e-09 5.5067784e-08 -2.9727993 0 1127620 -2.9727993 -2.9727993 1.3334302e-09 5.8117492e-09 -3.8487679e-09 2.0373095e-09 -2.9727993 0 Loop time of 4.76691 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97279374467 -2.9727993256 -2.9727993256 Force two-norm initial, final = 0.00523023 1.14751e-11 Force max component initial, final = 0.00504708 7.99943e-12 Final line search alpha, max atom move = 0.5 3.99972e-12 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.623 | 4.623 | 4.623 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1061 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127620 -2.9727365 -2.9727365 0.32511758 0.03765873 0.085700843 0.85199316 -2.9727365 0 1127700 -2.9727368 -2.9727368 -0.027970817 -0.019541815 -0.03317729 -0.031193345 -2.9727368 0 1127800 -2.9727368 -2.9727368 0.016660334 0.00089171152 0.0088810551 0.040208235 -2.9727368 0 1127900 -2.9727368 -2.9727368 -0.00048416696 -0.00053765115 0.00088944174 -0.0018042915 -2.9727368 0 1128000 -2.9727368 -2.9727368 1.9025366e-05 5.1062531e-05 -0.00027388148 0.00027989505 -2.9727368 0 1128100 -2.9727368 -2.9727368 5.6052839e-05 2.2470399e-05 0.00036056302 -0.0002148749 -2.9727368 0 1128200 -2.9727368 -2.9727368 -0.00020283385 -9.8026551e-05 -0.00084909656 0.00033862155 -2.9727368 0 1128300 -2.9727368 -2.9727368 0.00027422893 0.0002467173 0.00061241888 -3.6449401e-05 -2.9727368 0 1128400 -2.9727368 -2.9727368 -0.00016759773 -8.6159901e-05 -0.00039005534 -2.6577937e-05 -2.9727368 0 1128500 -2.9727368 -2.9727368 4.2782386e-06 3.0054181e-05 -6.8638626e-05 5.1419161e-05 -2.9727368 0 1128505 -2.9727368 -2.9727368 -0.00016799512 -0.00014459104 -7.3747075e-05 -0.00028564724 -2.9727368 0 Loop time of 5.86734 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97273649607 -2.97273678914 -2.97273678914 Force two-norm initial, final = 0.00121339 4.53529e-07 Force max component initial, final = 0.0011727 3.93171e-07 Final line search alpha, max atom move = 1 3.93171e-07 Iterations, force evaluations = 885 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6897 | 5.6897 | 5.6897 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045755 | 0.045755 | 0.045755 | 0.0 | 0.78 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.02 Other | | 0.1307 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128505 -2.9728954 -2.9728954 -0.69526893 0.09346978 -0.12915095 -2.0501256 -2.9728954 0 1128600 -2.9728971 -2.9728971 -0.00042902397 -0.0002041913 -0.0026974058 0.0016145252 -2.9728971 0 1128700 -2.9728971 -2.9728971 0.00013954077 0.00017360511 0.00016774953 7.7267683e-05 -2.9728971 0 1128800 -2.9728971 -2.9728971 8.0134831e-06 -3.3107551e-06 -2.8679501e-06 3.0219154e-05 -2.9728971 0 1128900 -2.9728971 -2.9728971 8.5105812e-06 -2.5880514e-06 1.6347387e-05 1.1772408e-05 -2.9728971 0 1129000 -2.9728971 -2.9728971 2.0838985e-07 1.3573768e-06 -5.2961415e-07 -2.025931e-07 -2.9728971 0 1129100 -2.9728971 -2.9728971 -3.3847235e-07 -4.3545906e-07 -1.4711782e-07 -4.3284017e-07 -2.9728971 0 1129200 -2.9728971 -2.9728971 -2.3215515e-09 -3.2818184e-09 -1.8482204e-08 1.4799368e-08 -2.9728971 0 1129300 -2.9728971 -2.9728971 -6.4761893e-09 -9.8610905e-09 -1.9454169e-08 9.8866918e-09 -2.9728971 0 1129400 -2.9728971 -2.9728971 -3.0953322e-09 -2.7173724e-09 -7.2285479e-09 6.5992384e-10 -2.9728971 0 1129482 -2.9728971 -2.9728971 -7.4497321e-10 -6.7891155e-10 -3.9480225e-10 -1.1612058e-09 -2.9728971 0 Loop time of 6.50147 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97289542073 -2.97289714199 -2.97289714199 Force two-norm initial, final = 0.00291194 3.55993e-12 Force max component initial, final = 0.0028219 1.59834e-12 Final line search alpha, max atom move = 1 1.59834e-12 Iterations, force evaluations = 977 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3056 | 6.3056 | 6.3056 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05028 | 0.05028 | 0.05028 | 0.0 | 0.77 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.02 Other | | 0.1443 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129482 -2.9732723 -2.9732723 -1.4592136 0.53482225 -0.257092 -4.6553711 -2.9732723 0 1129500 -2.9732807 -2.9732807 -0.10602702 -0.1564989 -0.075467732 -0.086114428 -2.9732807 0 1129600 -2.9732818 -2.9732818 0.059113521 0.22563948 0.028756006 -0.077054927 -2.9732818 0 1129700 -2.9732818 -2.9732818 0.0177257 0.030140369 0.015077096 0.0079596362 -2.9732818 0 1129800 -2.9732819 -2.9732819 0.0071887942 0.0020194748 0.0077407816 0.011806126 -2.9732819 0 1129900 -2.9732819 -2.9732819 -0.00086095039 0.0011581593 -0.0051128832 0.0013718727 -2.9732819 0 1130000 -2.9732819 -2.9732819 -0.0019841675 0.002564152 -0.0041196812 -0.0043969731 -2.9732819 0 1130100 -2.9732819 -2.9732819 -0.00080881724 -0.00068244408 -0.0013367306 -0.00040727699 -2.9732819 0 1130200 -2.9732819 -2.9732819 1.6285146e-05 4.3967905e-05 0.00031725481 -0.00031236728 -2.9732819 0 1130300 -2.9732819 -2.9732819 -6.4740145e-05 -0.00019913482 -8.010826e-05 8.5022642e-05 -2.9732819 0 1130400 -2.9732819 -2.9732819 1.5158318e-06 7.8091681e-07 1.5893821e-06 2.1771964e-06 -2.9732819 0 1130500 -2.9732819 -2.9732819 1.363473e-08 1.358449e-07 2.0669374e-07 -3.0163445e-07 -2.9732819 0 1130600 -2.9732819 -2.9732819 4.2869093e-10 -9.7628528e-10 4.0444936e-09 -1.7821355e-09 -2.9732819 0 1130700 -2.9732819 -2.9732819 1.6204343e-10 1.4749805e-10 4.5420453e-10 -1.1557228e-10 -2.9732819 0 1130761 -2.9732819 -2.9732819 -1.7909952e-10 -4.9193175e-10 2.1060826e-10 -2.5597507e-10 -2.9732819 0 Loop time of 8.35691 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97327232859 -2.97328185625 -2.97328185625 Force two-norm initial, final = 0.00665793 8.25789e-13 Force max component initial, final = 0.00640754 6.76993e-13 Final line search alpha, max atom move = 1 6.76993e-13 Iterations, force evaluations = 1279 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1045 | 8.1045 | 8.1045 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064926 | 0.064926 | 0.064926 | 0.0 | 0.78 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.02 Other | | 0.1858 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130761 -2.9738697 -2.9738697 -2.2953868 0.76872201 -0.38201133 -7.2728712 -2.9738697 0 1130800 -2.9738924 -2.9738924 -0.23952273 -0.4653538 -0.23305783 -0.020156545 -2.9738924 0 1130900 -2.9738934 -2.9738934 0.010701231 -0.023449305 0.026510206 0.029042792 -2.9738934 0 1131000 -2.9738934 -2.9738934 0.00147172 0.0013133964 0.0032109189 -0.00010915537 -2.9738934 0 1131100 -2.9738934 -2.9738934 0.000490683 0.00065219726 0.00095601952 -0.00013616779 -2.9738934 0 1131131 -2.9738934 -2.9738934 -5.013416e-08 -7.6585228e-06 6.793892e-06 7.1422832e-07 -2.9738934 0 Loop time of 2.50848 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97386969051 -2.97389342895 -2.97389342895 Force two-norm initial, final = 0.0103912 4.39508e-08 Force max component initial, final = 0.010009 1.05375e-08 Final line search alpha, max atom move = 0.5 5.26877e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4306 | 2.4306 | 2.4306 | 0.0 | 96.89 Neigh | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.07 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 0.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.02 Other | | 0.05603 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131131 -2.9746921 -2.9746921 -3.1318218 0.95958923 -0.54566753 -9.809387 -2.9746921 0 1131200 -2.9747351 -2.9747351 0.38851786 1.2681729 -0.070846318 -0.031773001 -2.9747351 0 1131300 -2.9747361 -2.9747361 0.025323525 0.064217467 0.076091641 -0.064338532 -2.9747361 0 1131400 -2.9747361 -2.9747361 0.0027462112 -0.034464588 0.049853091 -0.007149869 -2.9747361 0 1131500 -2.9747362 -2.9747362 0.0030070801 0.0091773766 -0.0062523897 0.0060962535 -2.9747362 0 1131600 -2.9747362 -2.9747362 -3.7947241e-05 -0.0010417753 0.00036515721 0.00056277634 -2.9747362 0 1131666 -2.9747362 -2.9747362 0.00011525412 0.00012924049 -0.00016004179 0.00037656366 -2.9747362 0 Loop time of 3.54036 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97469205133 -2.97473615597 -2.97473615597 Force two-norm initial, final = 0.0140085 5.91848e-07 Force max component initial, final = 0.0134972 5.18134e-07 Final line search alpha, max atom move = 1 5.18134e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4317 | 3.4317 | 3.4317 | 0.0 | 96.93 Neigh | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.05 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 0.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.02 Other | | 0.07868 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 1131666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131666 -2.9757442 -2.9757442 -3.9447749 1.0854846 -0.68925461 -12.230555 -2.9757442 0 1131700 -2.9758115 -2.9758115 0.22464873 0.66354585 -0.030802117 0.04120244 -2.9758115 0 1131800 -2.9758139 -2.9758139 0.12697201 -0.12737532 0.063483935 0.44480742 -2.9758139 0 1131900 -2.9758142 -2.9758142 -0.05513877 -0.07531107 -0.047747421 -0.04235782 -2.9758142 0 1132000 -2.9758142 -2.9758142 0.0029533567 -0.01661897 0.034517533 -0.0090384935 -2.9758142 0 1132100 -2.9758142 -2.9758142 -0.0078347159 -0.016224477 -0.0089797933 0.001700123 -2.9758142 0 1132200 -2.9758142 -2.9758142 -0.00015065156 -1.937196e-05 -0.00052289305 9.0310329e-05 -2.9758142 0 1132300 -2.9758142 -2.9758142 -3.273725e-06 -1.2993673e-06 -1.795477e-06 -6.7263307e-06 -2.9758142 0 1132379 -2.9758142 -2.9758142 -1.0315264e-07 -1.3486536e-07 2.3105528e-08 -1.9769808e-07 -2.9758142 0 Loop time of 4.7424 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97574416494 -2.9758142395 -2.9758142395 Force two-norm initial, final = 0.0174556 3.44352e-10 Force max component initial, final = 0.0168243 2.71954e-10 Final line search alpha, max atom move = 0.5 1.35977e-10 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5964 | 4.5964 | 4.5964 | 0.0 | 96.92 Neigh | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.04 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 0.78 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.1063 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132379 -2.9770259 -2.9770259 -4.6790115 1.244764 -0.81508339 -14.466715 -2.9770259 0 1132400 -2.9771153 -2.9771153 -0.10665627 0.00052834232 -0.0063419128 -0.31415524 -2.9771153 0 1132500 -2.9771257 -2.9771257 -0.20559322 -0.21635099 -0.42456619 0.024137513 -2.9771257 0 1132600 -2.9771263 -2.9771263 0.098392462 0.068615757 0.093461645 0.13309998 -2.9771263 0 1132700 -2.9771264 -2.9771264 -0.012144763 -0.029977202 0.013306977 -0.019764064 -2.9771264 0 1132800 -2.9771264 -2.9771264 -0.025929484 -0.046925105 -0.036548221 0.0056848732 -2.9771264 0 1132900 -2.9771264 -2.9771264 -0.00013796793 -0.00014509703 -0.00017354789 -9.5258867e-05 -2.9771264 0 1133000 -2.9771264 -2.9771264 -1.8109377e-05 -2.9611233e-05 -2.2123705e-05 -2.5931923e-06 -2.9771264 0 1133097 -2.9771264 -2.9771264 9.0123773e-08 4.6750773e-07 -1.4371382e-07 -5.3422587e-08 -2.9771264 0 Loop time of 4.65999 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9770259465 -2.97712637423 -2.97712637423 Force two-norm initial, final = 0.0206462 1.1232e-09 Force max component initial, final = 0.0198939 6.4261e-10 Final line search alpha, max atom move = 0.5 3.21305e-10 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5169 | 4.5169 | 4.5169 | 0.0 | 96.93 Neigh | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.05 Comm | 0.036638 | 0.036638 | 0.036638 | 0.0 | 0.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.1033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 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 : 1133097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133097 -2.9785282 -2.9785282 -5.2449225 1.3571507 -0.83967045 -16.252248 -2.9785282 0 1133100 -2.9785454 -2.9785454 4.0791185 -7.2813947 0.27741597 19.241334 -2.9785454 0 1133200 -2.9786581 -2.9786581 -0.2859898 0.061727448 -0.97668765 0.056990809 -2.9786581 0 1133300 -2.9786597 -2.9786597 -0.010707539 0.052079258 -0.045703029 -0.038498845 -2.9786597 0 1133400 -2.9786598 -2.9786598 -0.060486597 -0.043282995 -0.0080358404 -0.13014096 -2.9786598 0 1133500 -2.9786598 -2.9786598 0.0024392002 0.0026346271 0.0026705575 0.002012416 -2.9786598 0 1133600 -2.9786598 -2.9786598 8.8214542e-05 0.00019215824 0.000205226 -0.00013274061 -2.9786598 0 1133700 -2.9786598 -2.9786598 -2.0898153e-05 -1.2428881e-05 -1.33482e-05 -3.6917378e-05 -2.9786598 0 1133800 -2.9786598 -2.9786598 -8.3906766e-10 -6.2052374e-11 -1.2182871e-09 -1.2368635e-09 -2.9786598 0 Loop time of 4.76663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97852823867 -2.97865982028 -2.97865982028 Force two-norm initial, final = 0.0232023 1.69195e-11 Force max component initial, final = 0.0223407 4.15152e-12 Final line search alpha, max atom move = 0.5 2.07576e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6209 | 4.6209 | 4.6209 | 0.0 | 96.94 Neigh | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.04 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 0.77 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.1061 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133800 -2.9802172 -2.9802172 -5.804708 1.2783313 -0.9497281 -17.742727 -2.9802172 0 1133900 -2.9803718 -2.9803718 0.011767658 -0.0045693749 0.73272497 -0.69285262 -2.9803718 0 1134000 -2.9803758 -2.9803758 -0.079362474 -0.018656311 -0.18629541 -0.0331357 -2.9803758 0 1134100 -2.980376 -2.980376 -0.03962325 -0.085974722 0.032824805 -0.065719832 -2.980376 0 1134200 -2.980376 -2.980376 -0.0073980911 0.0029313761 -0.012835042 -0.012290608 -2.980376 0 1134300 -2.980376 -2.980376 0.0022609083 0.0035532448 -0.0014695348 0.0046990147 -2.980376 0 1134378 -2.980376 -2.980376 4.9891163e-05 5.3223455e-05 8.2491989e-05 1.3958044e-05 -2.980376 0 Loop time of 3.93938 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98021720955 -2.98037603606 -2.98037603606 Force two-norm initial, final = 0.0253131 1.56877e-07 Force max component initial, final = 0.024379 1.133e-07 Final line search alpha, max atom move = 1 1.133e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8208 | 3.8208 | 3.8208 | 0.0 | 96.99 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.04 Comm | 0.029766 | 0.029766 | 0.029766 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.02 Other | | 0.08638 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 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 : 1134378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134378 -2.9820223 -2.9820223 -6.0983779 1.0277466 -0.92237732 -18.400503 -2.9820223 0 1134400 -2.9821665 -2.9821665 -0.87993415 -2.1507988 0.56447883 -1.0534825 -2.9821665 0 1134500 -2.9821899 -2.9821899 -0.41957668 -1.3352257 0.094421628 -0.017925945 -2.9821899 0 1134600 -2.9821944 -2.9821944 -0.16045015 0.10427305 -0.15188465 -0.43373883 -2.9821944 0 1134700 -2.9821949 -2.9821949 -0.067585541 -0.11511263 -0.13075891 0.04311492 -2.9821949 0 1134800 -2.982195 -2.982195 -0.060273872 -0.040275201 -0.06164135 -0.078905065 -2.982195 0 1134900 -2.982195 -2.982195 -0.037225551 -0.041296284 -0.035381444 -0.034998924 -2.982195 0 1135000 -2.982195 -2.982195 -0.0014753646 -0.0035901993 -0.00039658067 -0.00043931383 -2.982195 0 1135100 -2.982195 -2.982195 0.0064176891 0.010671259 0.016717685 -0.008135877 -2.982195 0 1135200 -2.982195 -2.982195 0.0019404418 0.0031128196 0.005140396 -0.0024318903 -2.982195 0 1135300 -2.982195 -2.982195 4.5444143e-05 6.5467935e-05 0.00012172662 -5.0862125e-05 -2.982195 0 1135400 -2.982195 -2.982195 1.0944748e-06 1.1721617e-06 2.9243773e-06 -8.1311451e-07 -2.982195 0 1135433 -2.982195 -2.982195 5.5837357e-07 1.1337428e-06 1.1202061e-06 -5.7882814e-07 -2.982195 0 Loop time of 6.99704 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98202227366 -2.98219502481 -2.98219502481 Force two-norm initial, final = 0.0262244 3.39246e-09 Force max component initial, final = 0.025271 1.55615e-09 Final line search alpha, max atom move = 0.5 7.78075e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7825 | 6.7825 | 6.7825 | 0.0 | 96.93 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.05 Comm | 0.054286 | 0.054286 | 0.054286 | 0.0 | 0.78 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.02 Other | | 0.1553 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135433 -2.9838072 -2.9838072 -5.9948628 0.61196102 -0.90591977 -17.69063 -2.9838072 0 1135500 -2.9839669 -2.9839669 -0.20200877 -0.10083027 -0.34470167 -0.16049438 -2.9839669 0 1135600 -2.9839684 -2.9839684 0.00015132168 0.017000599 -0.020365456 0.0038188216 -2.9839684 0 1135700 -2.9839684 -2.9839684 0.035668077 0.030865922 0.037287312 0.038850997 -2.9839684 0 1135800 -2.9839684 -2.9839684 0.0021168812 0.0016301325 0.0024191023 0.0023014087 -2.9839684 0 1135900 -2.9839684 -2.9839684 7.7799811e-06 9.3848664e-06 2.1341905e-05 -7.3868277e-06 -2.9839684 0 1136000 -2.9839684 -2.9839684 1.5978742e-06 6.574656e-06 5.0279447e-06 -6.8089782e-06 -2.9839684 0 1136100 -2.9839684 -2.9839684 -4.7772341e-08 -3.3758443e-09 -3.194249e-08 -1.0799869e-07 -2.9839684 0 1136140 -2.9839684 -2.9839684 4.2620296e-09 4.1955701e-09 4.2160731e-09 4.3744457e-09 -2.9839684 0 Loop time of 4.92078 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98380723701 -2.98396842473 -2.98396842473 Force two-norm initial, final = 0.0251968 1.15375e-11 Force max component initial, final = 0.0242847 6.00542e-12 Final line search alpha, max atom move = 0.5 3.00271e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.769 | 4.769 | 4.769 | 0.0 | 96.92 Neigh | 0.0039542 | 0.0039542 | 0.0039542 | 0.0 | 0.08 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.77 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.109 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136140 -2.9853607 -2.9853607 -5.0426608 0.24650042 -0.50287405 -14.871609 -2.9853607 0 1136200 -2.9854717 -2.9854717 1.2466594 0.92889445 1.949651 0.86143278 -2.9854717 0 1136300 -2.9854751 -2.9854751 0.054630745 0.32821828 -0.17154065 0.0072146076 -2.9854751 0 1136400 -2.9854753 -2.9854753 -0.056879909 -0.047882613 -0.085914535 -0.036842578 -2.9854753 0 1136500 -2.9854753 -2.9854753 -0.037871164 -0.0078157245 -0.08076215 -0.025035617 -2.9854753 0 1136600 -2.9854753 -2.9854753 -0.0020827867 -0.0067762729 -0.00061236733 0.00114028 -2.9854753 0 1136700 -2.9854753 -2.9854753 -7.1594464e-05 -0.00011332973 6.7055865e-05 -0.00016850953 -2.9854753 0 1136800 -2.9854753 -2.9854753 -3.9552623e-05 -2.5719683e-05 -2.4432133e-05 -6.8506053e-05 -2.9854753 0 1136846 -2.9854753 -2.9854753 3.1070117e-09 6.1661188e-08 -9.3115282e-08 4.0775129e-08 -2.9854753 0 Loop time of 4.73982 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98536073778 -2.98547529717 -2.98547529717 Force two-norm initial, final = 0.0211729 1.1611e-08 Force max component initial, final = 0.0204059 2.3929e-09 Final line search alpha, max atom move = 0.5 1.19645e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5959 | 4.5959 | 4.5959 | 0.0 | 96.96 Neigh | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.04 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 0.77 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1048 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 1136846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136846 -2.986404 -2.986404 -3.4606114 -0.46106692 -6.4706338e-05 -9.9207027 -2.986404 0 1136900 -2.9864515 -2.9864515 0.20370065 0.57258023 0.042536053 -0.0040143482 -2.9864515 0 1137000 -2.9864527 -2.9864527 -0.020133365 -0.060846365 -0.060935141 0.061381412 -2.9864527 0 1137100 -2.9864527 -2.9864527 1.9237734e-05 -0.00054712678 0.0093607748 -0.0087559348 -2.9864527 0 1137199 -2.9864527 -2.9864527 1.5590677e-05 4.0396408e-05 6.7571361e-05 -6.1195738e-05 -2.9864527 0 Loop time of 2.34981 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98640396097 -2.98645268485 -2.98645268485 Force two-norm initial, final = 0.0141173 3.79555e-07 Force max component initial, final = 0.0136077 9.26638e-08 Final line search alpha, max atom move = 0.5 4.63319e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2766 | 2.2766 | 2.2766 | 0.0 | 96.88 Neigh | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 0.11 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.78 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.05195 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 1137199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137199 -2.986691 -2.986691 -0.86854445 -0.97628553 0.8024842 -2.431832 -2.986691 0 1137200 -2.9866911 -2.9866911 0.51001966 0.34190831 0.9001643 0.28798638 -2.9866911 0 1137300 -2.9866939 -2.9866939 -0.033663144 -0.082112135 -0.020728853 0.0018515553 -2.9866939 0 1137400 -2.9866939 -2.9866939 0.00035786517 -0.00036863528 0.00087061063 0.00057162016 -2.9866939 0 1137423 -2.9866939 -2.9866939 -0.00010701651 -0.000411468 -2.9681954e-05 0.00012010043 -2.9866939 0 Loop time of 1.51173 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 = -2.98669096741 -2.98669389996 -2.98669389996 Force two-norm initial, final = 0.00387241 7.05074e-07 Force max component initial, final = 0.00333486 5.64242e-07 Final line search alpha, max atom move = 1 5.64242e-07 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 0.76 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Other | | 0.0334 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137423 -2.9861574 -2.9861574 1.8965955 -1.5244074 1.5884722 5.6257218 -2.9861574 0 1137500 -2.986172 -2.986172 -0.159826 0.17536709 -0.31204144 -0.34280364 -2.986172 0 1137600 -2.9861723 -2.9861723 -0.0092634431 -0.0090749203 -0.091321944 0.072606535 -2.9861723 0 1137700 -2.9861723 -2.9861723 0.0023257812 0.026104493 0.019399686 -0.038526835 -2.9861723 0 1137800 -2.9861723 -2.9861723 0.0071370374 0.004596919 0.0072504347 0.0095637585 -2.9861723 0 1137900 -2.9861723 -2.9861723 -0.0057112986 -0.0099142405 -0.0043013944 -0.0029182609 -2.9861723 0 1138000 -2.9861723 -2.9861723 0.00047008107 0.003084253 0.00024334101 -0.0019173508 -2.9861723 0 1138100 -2.9861723 -2.9861723 0.00014278502 -4.6720503e-05 3.8027752e-05 0.0004370478 -2.9861723 0 1138129 -2.9861723 -2.9861723 -2.9734663e-08 -3.7250045e-05 3.2590816e-05 4.5700251e-06 -2.9861723 0 Loop time of 4.62581 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98615737274 -2.9861723171 -2.9861723171 Force two-norm initial, final = 0.00855826 1.29722e-07 Force max component initial, final = 0.00771433 5.1091e-08 Final line search alpha, max atom move = 0.5 2.55455e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4841 | 4.4841 | 4.4841 | 0.0 | 96.94 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.036127 | 0.036127 | 0.036127 | 0.0 | 0.78 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.1029 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138129 -2.9849897 -2.9849897 4.1322284 -2.0995873 2.1018609 12.394412 -2.9849897 0 1138200 -2.9850564 -2.9850564 -0.37985232 -0.41294539 -0.14849032 -0.57812127 -2.9850564 0 1138300 -2.9850573 -2.9850573 -0.08419559 -0.076511366 -0.12307691 -0.052998491 -2.9850573 0 1138400 -2.9850577 -2.9850577 -0.13479328 -0.048079787 -0.19541345 -0.16088661 -2.9850577 0 1138500 -2.9850581 -2.9850581 0.096338087 0.0556652 -0.065805701 0.29915476 -2.9850581 0 1138600 -2.9850582 -2.9850582 -0.041999707 -0.045440054 -0.018923532 -0.061635536 -2.9850582 0 1138700 -2.9850582 -2.9850582 0.00082370364 0.0067714586 0.0016180307 -0.0059183783 -2.9850582 0 1138800 -2.9850582 -2.9850582 0.0014055871 0.0021256424 0.00078035474 0.0013107641 -2.9850582 0 1138900 -2.9850582 -2.9850582 -5.3317995e-05 0.00060678966 0.00021585926 -0.00098260291 -2.9850582 0 1139000 -2.9850582 -2.9850582 -1.820865e-05 -5.516459e-05 -4.5620276e-05 4.6158917e-05 -2.9850582 0 1139100 -2.9850582 -2.9850582 2.4174805e-07 1.8661623e-07 3.0214265e-07 2.3648526e-07 -2.9850582 0 1139184 -2.9850582 -2.9850582 -2.4208478e-09 -1.1490831e-09 -1.5881923e-09 -4.5252678e-09 -2.9850582 0 Loop time of 7.08972 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98498969092 -2.98505817686 -2.98505817686 Force two-norm initial, final = 0.0181091 9.22601e-12 Force max component initial, final = 0.016998 6.20562e-12 Final line search alpha, max atom move = 0.5 3.10281e-12 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8729 | 6.8729 | 6.8729 | 0.0 | 96.94 Neigh | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.05 Comm | 0.054682 | 0.054682 | 0.054682 | 0.0 | 0.77 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.02 Other | | 0.1572 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139184 -2.9834903 -2.9834903 5.6887076 -2.0970075 2.4100076 16.753123 -2.9834903 0 1139200 -2.9835883 -2.9835883 -0.22469788 -0.17383596 0.32177273 -0.82203042 -2.9835883 0 1139300 -2.9836084 -2.9836084 -0.53900957 -0.44511724 -0.53089264 -0.64101884 -2.9836084 0 1139400 -2.9836093 -2.9836093 0.018470749 0.0093966452 -0.0096189327 0.055634536 -2.9836093 0 1139500 -2.9836093 -2.9836093 -0.015007086 -0.023603897 0.0095177172 -0.030935078 -2.9836093 0 1139600 -2.9836093 -2.9836093 0.0025150845 0.0042167082 -0.0031079987 0.006436544 -2.9836093 0 1139700 -2.9836093 -2.9836093 0.00013548461 0.00041516405 8.5048955e-05 -9.3759186e-05 -2.9836093 0 1139800 -2.9836093 -2.9836093 -5.9045833e-07 3.9605698e-07 8.4434827e-08 -2.2518668e-06 -2.9836093 0 1139890 -2.9836093 -2.9836093 1.7642128e-10 -2.7829866e-09 1.1830621e-09 2.1291883e-09 -2.9836093 0 Loop time of 4.63576 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98349027826 -2.98360929734 -2.98360929734 Force two-norm initial, final = 0.0242324 5.90869e-11 Force max component initial, final = 0.0229814 1.75954e-11 Final line search alpha, max atom move = 0.5 8.79769e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4928 | 4.4928 | 4.4928 | 0.0 | 96.92 Neigh | 0.0053413 | 0.0053413 | 0.0053413 | 0.0 | 0.12 Comm | 0.035411 | 0.035411 | 0.035411 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.1013 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139890 -2.9819169 -2.9819169 6.1078254 -2.3274409 2.3912676 18.259649 -2.9819169 0 1139900 -2.9820289 -2.9820289 0.57118943 -0.22752514 0.83930892 1.1017845 -2.9820289 0 1140000 -2.9820552 -2.9820552 -0.17926122 -0.26256549 -0.3341974 0.058979219 -2.9820552 0 1140100 -2.9820558 -2.9820558 -0.076992383 -0.069041445 -0.26661669 0.10468099 -2.9820558 0 1140200 -2.982056 -2.982056 -0.027704278 -0.010924686 -0.056243051 -0.015945097 -2.982056 0 1140300 -2.9820561 -2.9820561 -0.036523503 -0.02549254 -0.02878531 -0.055292658 -2.9820561 0 1140400 -2.9820561 -2.9820561 -0.0050423917 -0.0084246118 -0.0017449363 -0.0049576269 -2.9820561 0 1140500 -2.9820561 -2.9820561 -0.0026455123 -0.0045229563 -0.0019306818 -0.0014828987 -2.9820561 0 1140600 -2.9820561 -2.9820561 -0.00095207284 -0.00073295775 -0.00064666929 -0.0014765915 -2.9820561 0 1140686 -2.9820561 -2.9820561 -3.2443623e-05 0.00024428454 0.00013360163 -0.00047521704 -2.9820561 0 Loop time of 5.33744 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98191694206 -2.98205609013 -2.98205609013 Force two-norm initial, final = 0.0263754 8.19072e-07 Force max component initial, final = 0.0250568 6.52076e-07 Final line search alpha, max atom move = 1 6.52076e-07 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1679 | 5.1679 | 5.1679 | 0.0 | 96.82 Neigh | 0.0078931 | 0.0078931 | 0.0078931 | 0.0 | 0.15 Comm | 0.041828 | 0.041828 | 0.041828 | 0.0 | 0.78 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.1188 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 1140686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140686 -2.9804352 -2.9804352 5.9046999 -2.2488472 2.1893322 17.773615 -2.9804352 0 1140700 -2.9805411 -2.9805411 -0.22210174 -0.45474232 0.46749037 -0.67905326 -2.9805411 0 1140800 -2.9805645 -2.9805645 -0.14279427 0.035330905 0.084748669 -0.54846239 -2.9805645 0 1140900 -2.9805651 -2.9805651 -0.015206982 -0.004266724 0.00064602667 -0.042000248 -2.9805651 0 1141000 -2.9805652 -2.9805652 -0.018037165 -0.0056757718 -0.012959612 -0.03547611 -2.9805652 0 1141100 -2.9805652 -2.9805652 0.0026565317 0.0052020387 -0.00042549381 0.0031930501 -2.9805652 0 1141200 -2.9805652 -2.9805652 0.0010279775 0.0031496753 0.00014500109 -0.00021074372 -2.9805652 0 1141300 -2.9805652 -2.9805652 -0.00016448067 -0.00051451787 0.00058406609 -0.00056299023 -2.9805652 0 1141391 -2.9805652 -2.9805652 -1.6206363e-06 -1.3535667e-05 2.6195359e-05 -1.7521602e-05 -2.9805652 0 Loop time of 4.66321 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98043517376 -2.98056518289 -2.98056518289 Force two-norm initial, final = 0.0256442 8.41645e-08 Force max component initial, final = 0.0243993 3.59721e-08 Final line search alpha, max atom move = 0.5 1.79861e-08 Iterations, force evaluations = 705 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5173 | 4.5173 | 4.5173 | 0.0 | 96.87 Neigh | 0.0053201 | 0.0053201 | 0.0053201 | 0.0 | 0.11 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 0.78 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.1034 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141391 -2.9791238 -2.9791238 5.3971206 -1.9035194 1.9094236 16.185458 -2.9791238 0 1141400 -2.9792022 -2.9792022 1.7423865 9.6953358 -3.6827996 -0.78537653 -2.9792022 0 1141500 -2.979227 -2.979227 -0.4150171 -0.39464009 -0.89942211 0.049010882 -2.979227 0 1141600 -2.9792297 -2.9792297 -0.070355005 -0.22284643 -0.13529922 0.14708064 -2.9792297 0 1141700 -2.9792302 -2.9792302 -0.025966439 0.056624704 -0.11641565 -0.018108368 -2.9792302 0 1141800 -2.9792303 -2.9792303 0.015053222 0.021956361 -0.013828523 0.037031829 -2.9792303 0 1141900 -2.9792303 -2.9792303 -0.0045038071 -0.003211472 -0.0077695338 -0.0025304155 -2.9792303 0 1142000 -2.9792303 -2.9792303 -1.4480768e-05 0.00028606552 0.00045113603 -0.00078064385 -2.9792303 0 1142100 -2.9792303 -2.9792303 -3.0492178e-05 -5.4270239e-05 -9.5329951e-06 -2.7673301e-05 -2.9792303 0 1142200 -2.9792303 -2.9792303 -1.5220139e-06 -4.2825153e-06 -2.7399479e-07 -9.531701e-09 -2.9792303 0 1142300 -2.9792303 -2.9792303 -8.6795396e-07 -1.1980561e-06 -1.4446881e-06 3.8882278e-08 -2.9792303 0 1142400 -2.9792303 -2.9792303 -7.0218594e-07 -2.9367127e-07 -1.4429318e-06 -3.6995478e-07 -2.9792303 0 1142406 -2.9792303 -2.9792303 -8.5711122e-07 -1.0147783e-06 -8.2553373e-07 -7.3102158e-07 -2.9792303 0 Loop time of 6.66505 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97912381802 -2.97923034642 -2.97923034642 Force two-norm initial, final = 0.0233013 2.189e-09 Force max component initial, final = 0.0222276 1.39421e-09 Final line search alpha, max atom move = 1 1.39421e-09 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4581 | 6.4581 | 6.4581 | 0.0 | 96.90 Neigh | 0.0057406 | 0.0057406 | 0.0057406 | 0.0 | 0.09 Comm | 0.052222 | 0.052222 | 0.052222 | 0.0 | 0.78 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.1477 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142406 -2.9780251 -2.9780251 4.5329547 -1.6915568 1.5436214 13.7468 -2.9780251 0 1142500 -2.9781016 -2.9781016 -0.10370361 -0.27492777 0.13454246 -0.17072553 -2.9781016 0 1142600 -2.9781021 -2.9781021 0.090864568 0.12610314 0.099248772 0.047241791 -2.9781021 0 1142700 -2.9781022 -2.9781022 -0.032661094 0.02454767 -0.091635379 -0.030895573 -2.9781022 0 1142800 -2.9781022 -2.9781022 0.0074623284 0.024599823 0.0033047117 -0.0055175499 -2.9781022 0 1142900 -2.9781022 -2.9781022 -0.001964531 -0.0024477774 -0.0016883147 -0.0017575008 -2.9781022 0 1142964 -2.9781022 -2.9781022 0.00079671722 0.0012792175 0.00063145094 0.0004794832 -2.9781022 0 Loop time of 3.68538 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9780250685 -2.97810221747 -2.97810221747 Force two-norm initial, final = 0.0197866 2.29659e-06 Force max component initial, final = 0.0188854 1.75804e-06 Final line search alpha, max atom move = 1 1.75804e-06 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5697 | 3.5697 | 3.5697 | 0.0 | 96.86 Neigh | 0.0039332 | 0.0039332 | 0.0039332 | 0.0 | 0.11 Comm | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.79 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.08208 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142964 -2.9771533 -2.9771533 3.6772066 -1.3686226 1.2347256 11.165517 -2.9771533 0 1143000 -2.9772008 -2.9772008 -0.10940116 1.3795315 -1.2003426 -0.50739238 -2.9772008 0 1143100 -2.9772033 -2.9772033 0.0057503515 -0.049960355 0.017912153 0.049299257 -2.9772033 0 1143200 -2.9772033 -2.9772033 0.001155478 -0.0035059091 0.0093834764 -0.0024111333 -2.9772033 0 1143300 -2.9772034 -2.9772034 -0.0012646876 -0.0035314475 0.00018903933 -0.00045165471 -2.9772034 0 1143328 -2.9772034 -2.9772034 3.3821841e-05 4.6616262e-05 8.3614571e-06 4.6487805e-05 -2.9772034 0 Loop time of 2.31501 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97715326559 -2.97720335558 -2.97720335558 Force two-norm initial, final = 0.0160487 4.49045e-07 Force max component initial, final = 0.015344 9.84542e-08 Final line search alpha, max atom move = 0.5 4.92271e-08 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 96.80 Neigh | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.18 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 0.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.02 Other | | 0.05118 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143328 -2.976515 -2.976515 2.6733311 -0.99044626 0.89619936 8.1142401 -2.976515 0 1143400 -2.9765419 -2.9765419 0.020922292 -0.051932322 -0.091781237 0.20648043 -2.9765419 0 1143500 -2.9765422 -2.9765422 0.0026841367 0.014996822 -0.019416318 0.012471907 -2.9765422 0 1143600 -2.9765422 -2.9765422 -0.0004682756 -0.00092533085 -0.00066118409 0.00018168813 -2.9765422 0 1143700 -2.9765422 -2.9765422 -3.7526677e-05 -5.9053301e-05 -2.921929e-05 -2.4307442e-05 -2.9765422 0 1143706 -2.9765422 -2.9765422 -0.00012234519 -7.6860778e-05 -3.5894312e-05 -0.00025428047 -2.9765422 0 Loop time of 2.45105 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97651503291 -2.97654221509 -2.97654221509 Force two-norm initial, final = 0.011668 3.99577e-07 Force max component initial, final = 0.0111537 3.49529e-07 Final line search alpha, max atom move = 0.5 1.74764e-07 Iterations, force evaluations = 378 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3735 | 2.3735 | 2.3735 | 0.0 | 96.83 Neigh | 0.003571 | 0.003571 | 0.003571 | 0.0 | 0.15 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 0.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.02 Other | | 0.05421 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143706 -2.9761086 -2.9761086 1.6909696 -0.65339379 0.5796684 5.1466342 -2.9761086 0 1143800 -2.9761197 -2.9761197 0.013965673 0.013424946 0.013440474 0.015031599 -2.9761197 0 1143900 -2.9761197 -2.9761197 0.00375198 0.0060217866 0.017862634 -0.012628481 -2.9761197 0 1144000 -2.9761197 -2.9761197 -0.00065437623 -0.00060519555 -0.00072995967 -0.00062797348 -2.9761197 0 1144059 -2.9761197 -2.9761197 -1.0325562e-06 2.9307972e-06 8.8758537e-06 -1.4904319e-05 -2.9761197 0 Loop time of 2.31079 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9761086046 -2.97611974599 -2.97611974599 Force two-norm initial, final = 0.00740668 3.23611e-08 Force max component initial, final = 0.00707587 2.04912e-08 Final line search alpha, max atom move = 0.5 1.02456e-08 Iterations, force evaluations = 353 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.239 | 2.239 | 2.239 | 0.0 | 96.89 Neigh | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.08 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.79 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.05139 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144059 -2.975934 -2.975934 0.72391739 -0.28587623 0.23444182 2.2231866 -2.975934 0 1144100 -2.9759361 -2.9759361 -0.099019629 0.11661852 -0.0026427194 -0.41103469 -2.9759361 0 1144200 -2.9759362 -2.9759362 -0.0080188596 -0.0034801231 -0.0084874532 -0.012089002 -2.9759362 0 1144300 -2.9759362 -2.9759362 -5.8774043e-05 -5.7261519e-05 -6.2101637e-05 -5.6958973e-05 -2.9759362 0 1144400 -2.9759362 -2.9759362 -5.9398913e-07 -8.8648688e-07 -5.6598139e-07 -3.2949911e-07 -2.9759362 0 1144419 -2.9759362 -2.9759362 -6.790565e-10 -6.4027051e-09 -1.1087505e-09 5.4742861e-09 -2.9759362 0 Loop time of 2.40605 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97593404023 -2.97593616519 -2.97593616519 Force two-norm initial, final = 0.00319857 4.02345e-10 Force max component initial, final = 0.00305694 9.26441e-11 Final line search alpha, max atom move = 0.5 4.6322e-11 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3347 | 2.3347 | 2.3347 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.75 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Other | | 0.05282 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144419 -2.975989 -2.975989 -0.164029 0.1606154 -0.062773077 -0.58992934 -2.975989 0 1144500 -2.9759892 -2.9759892 0.014854891 -0.0016303102 0.04013627 0.0060587142 -2.9759892 0 1144600 -2.9759892 -2.9759892 -0.02003656 -0.024315793 -0.014932449 -0.020861439 -2.9759892 0 1144700 -2.9759892 -2.9759892 0.0031592935 0.0045569049 0.001134979 0.0037859966 -2.9759892 0 1144800 -2.9759892 -2.9759892 0.0012887393 0.00080109202 0.0019550555 0.0011100704 -2.9759892 0 1144858 -2.9759892 -2.9759892 7.7970402e-05 -0.0003141141 -3.2183406e-05 0.00058020871 -2.9759892 0 Loop time of 2.96089 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97598900493 -2.97598916142 -2.97598916142 Force two-norm initial, final = 0.000871874 1.57268e-06 Force max component initial, final = 0.000811212 7.97847e-07 Final line search alpha, max atom move = 1 7.97847e-07 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8712 | 2.8712 | 2.8712 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.02 Other | | 0.06616 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144858 -2.9762751 -2.9762751 -1.1385504 0.41073477 -0.37272947 -3.4536564 -2.9762751 0 1144900 -2.9762801 -2.9762801 -0.0050746287 -0.036211754 0.04614384 -0.025155972 -2.9762801 0 1145000 -2.9762803 -2.9762803 -0.011948932 -0.037062373 -0.025584484 0.026800061 -2.9762803 0 1145100 -2.9762803 -2.9762803 0.0071177638 0.0076988094 0.0057433768 0.0079111051 -2.9762803 0 1145200 -2.9762803 -2.9762803 -0.0012819293 0.00059250005 -0.0026781409 -0.001760147 -2.9762803 0 1145234 -2.9762803 -2.9762803 2.1566677e-05 2.0928854e-05 3.8047497e-06 3.9966429e-05 -2.9762803 0 Loop time of 2.48257 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97627513751 -2.97628027144 -2.97628027144 Force two-norm initial, final = 0.00495725 5.81148e-07 Force max component initial, final = 0.00474906 1.14475e-07 Final line search alpha, max atom move = 0.5 5.72374e-08 Iterations, force evaluations = 376 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4077 | 2.4077 | 2.4077 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.77 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05523 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145234 -2.9767936 -2.9767936 -1.9775881 0.75076618 -0.63462689 -6.0489036 -2.9767936 0 1145300 -2.9768099 -2.9768099 0.11596178 0.059486358 0.052924215 0.23547477 -2.9768099 0 1145400 -2.9768102 -2.9768102 0.045163419 0.045148791 -0.013904233 0.1042457 -2.9768102 0 1145500 -2.9768102 -2.9768102 0.002792995 0.00080495824 0.00011495336 0.0074590735 -2.9768102 0 1145600 -2.9768102 -2.9768102 -0.00043959012 -0.00091966398 0.00063448205 -0.0010335884 -2.9768102 0 1145700 -2.9768102 -2.9768102 0.00033801783 -0.0004688305 0.0012017223 0.00028116173 -2.9768102 0 1145800 -2.9768102 -2.9768102 2.4075949e-06 2.2016586e-06 3.0086491e-06 2.012477e-06 -2.9768102 0 1145900 -2.9768102 -2.9768102 1.5646903e-07 -5.0131674e-08 7.5507852e-08 4.4403093e-07 -2.9768102 0 1145969 -2.9768102 -2.9768102 -1.1642745e-09 -9.9873976e-10 -1.0920716e-09 -1.402012e-09 -2.9768102 0 Loop time of 4.78882 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97679356815 -2.97681020682 -2.97681020682 Force two-norm initial, final = 0.00869597 3.08592e-12 Force max component initial, final = 0.00831701 1.92772e-12 Final line search alpha, max atom move = 0.5 9.6386e-13 Iterations, force evaluations = 735 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6419 | 4.6419 | 4.6419 | 0.0 | 96.93 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.04 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.1069 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 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 : 1145969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145969 -2.9775441 -2.9775441 -2.7644608 1.0832772 -0.85724851 -8.519411 -2.9775441 0 1146000 -2.9775739 -2.9775739 0.1936836 0.60017045 0.11880449 -0.13792415 -2.9775739 0 1146100 -2.9775776 -2.9775776 -0.31038121 -0.50788825 -0.050096391 -0.373159 -2.9775776 0 1146200 -2.977578 -2.977578 0.084698178 0.068116276 0.041135638 0.14484262 -2.977578 0 1146300 -2.977578 -2.977578 0.0044689197 0.0039475469 0.035565099 -0.026105887 -2.977578 0 1146400 -2.977578 -2.977578 0.0075327108 0.0076112537 0.015400217 -0.00041333823 -2.977578 0 1146500 -2.977578 -2.977578 0.00011750731 -0.00024800154 0.00011121045 0.00048931301 -2.977578 0 1146568 -2.977578 -2.977578 -3.2387114e-05 -1.4178901e-05 3.0346981e-05 -0.00011332942 -2.977578 0 Loop time of 4.00365 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97754412203 -2.97757799992 -2.97757799992 Force two-norm initial, final = 0.0122544 2.1226e-07 Force max component initial, final = 0.011712 1.55801e-07 Final line search alpha, max atom move = 1 1.55801e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8798 | 3.8798 | 3.8798 | 0.0 | 96.91 Neigh | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 0.06 Comm | 0.031101 | 0.031101 | 0.031101 | 0.0 | 0.78 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.02 Other | | 0.08944 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1146568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146568 -2.9785236 -2.9785236 -3.6287143 1.3826664 -1.1406384 -11.128171 -2.9785236 0 1146600 -2.9785743 -2.9785743 0.35653843 0.76719916 0.25654576 0.045870379 -2.9785743 0 1146700 -2.97858 -2.97858 -0.23371613 0.0024984479 -0.32194562 -0.38170121 -2.97858 0 1146800 -2.9785806 -2.9785806 -0.052360992 -0.029890932 -0.063504104 -0.06368794 -2.9785806 0 1146900 -2.9785807 -2.9785807 -0.0061102445 -0.00095043709 0.012650247 -0.030030543 -2.9785807 0 1147000 -2.9785807 -2.9785807 0.0067236357 -0.0043013279 0.024695763 -0.00022352791 -2.9785807 0 1147100 -2.9785807 -2.9785807 0.00066019121 0.00028632515 0.00045349626 0.0012407522 -2.9785807 0 1147200 -2.9785807 -2.9785807 -2.9932536e-06 -1.877522e-05 6.350286e-06 3.4451731e-06 -2.9785807 0 1147273 -2.9785807 -2.9785807 3.6104483e-07 -1.0975722e-07 1.149567e-06 4.3324671e-08 -2.9785807 0 Loop time of 4.65272 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97852356567 -2.9785806724 -2.9785806724 Force two-norm initial, final = 0.0159847 1.8061e-09 Force max component initial, final = 0.0152951 1.57962e-09 Final line search alpha, max atom move = 0.5 7.89808e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5107 | 4.5107 | 4.5107 | 0.0 | 96.95 Neigh | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.04 Comm | 0.036078 | 0.036078 | 0.036078 | 0.0 | 0.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.1032 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 1147273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147273 -2.979724 -2.979724 -4.3444946 1.5256607 -1.4811079 -13.078037 -2.979724 0 1147300 -2.9797976 -2.9797976 -1.0508949 -0.62843792 -0.93089438 -1.5933525 -2.9797976 0 1147400 -2.9798061 -2.9798061 -0.30237898 -0.43927868 -0.3043778 -0.16348047 -2.9798061 0 1147500 -2.9798065 -2.9798065 -0.012868575 0.011141279 -0.025853648 -0.023893358 -2.9798065 0 1147600 -2.9798065 -2.9798065 -0.010567355 -0.033949816 -0.0025478786 0.0047956296 -2.9798065 0 1147700 -2.9798065 -2.9798065 -0.0043366705 -0.0032052799 -0.013067394 0.0032626624 -2.9798065 0 1147800 -2.9798065 -2.9798065 -0.0068863982 -0.003106639 -0.010883693 -0.0066688628 -2.9798065 0 1147900 -2.9798065 -2.9798065 -0.0020499129 0.00086421352 -0.0043970408 -0.0026169116 -2.9798065 0 1147980 -2.9798065 -2.9798065 -1.1066441e-05 -8.2037589e-08 -1.6479093e-05 -1.6638193e-05 -2.9798065 0 Loop time of 4.62018 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97972403423 -2.97980654968 -2.97980654968 Force two-norm initial, final = 0.0188096 4.47811e-07 Force max component initial, final = 0.01797 9.39013e-08 Final line search alpha, max atom move = 0.5 4.69506e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.478 | 4.478 | 4.478 | 0.0 | 96.92 Neigh | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 0.05 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 0.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.1033 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1147980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147980 -2.9811135 -2.9811135 -4.8985735 1.7517048 -1.7238795 -14.723546 -2.9811135 0 1148000 -2.9812059 -2.9812059 -1.0821343 -0.25750194 -1.1736295 -1.8152714 -2.9812059 0 1148100 -2.9812176 -2.9812176 -0.28426826 -0.92315495 -0.34971565 0.4200658 -2.9812176 0 1148200 -2.9812199 -2.9812199 0.07450588 -0.034214606 0.13032369 0.12740856 -2.9812199 0 1148300 -2.9812201 -2.9812201 0.0633635 0.10251768 0.14605472 -0.058481902 -2.9812201 0 1148400 -2.9812202 -2.9812202 -0.0050766119 0.016540183 -0.034107259 0.0023372398 -2.9812202 0 1148500 -2.9812202 -2.9812202 0.014700866 0.031036359 0.014917645 -0.0018514049 -2.9812202 0 1148600 -2.9812202 -2.9812202 0.0036012742 0.008385087 0.0018246015 0.00059413419 -2.9812202 0 1148700 -2.9812202 -2.9812202 -0.00013142108 -0.00038446664 -0.00013673799 0.00012694139 -2.9812202 0 1148800 -2.9812202 -2.9812202 4.4227182e-05 0.00011590215 3.1610916e-05 -1.4831521e-05 -2.9812202 0 1148807 -2.9812202 -2.9812202 -4.4944859e-05 -0.00010428174 -9.8071518e-06 -2.0745688e-05 -2.9812202 0 Loop time of 5.44747 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9811135301 -2.98122023913 -2.98122023913 Force two-norm initial, final = 0.0211955 1.60606e-07 Force max component initial, final = 0.0202242 1.43175e-07 Final line search alpha, max atom move = 1 1.43175e-07 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2794 | 5.2794 | 5.2794 | 0.0 | 96.91 Neigh | 0.003958 | 0.003958 | 0.003958 | 0.0 | 0.07 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 0.77 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.02 Other | | 0.121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52180 ave 52180 max 52180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52180 Ave neighs/atom = 449.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148807 -2.9826308 -2.9826308 -5.2300265 1.8664757 -1.9276336 -15.628922 -2.9826308 0 1148900 -2.9827533 -2.9827533 -0.33726951 -0.50801237 0.15110319 -0.65489933 -2.9827533 0 1149000 -2.9827538 -2.9827538 0.010407627 0.0094367865 0.0024747418 0.019311352 -2.9827538 0 1149100 -2.9827538 -2.9827538 -0.010838073 -0.012626438 0.018119244 -0.038007023 -2.9827538 0 1149200 -2.9827538 -2.9827538 0.00023394299 0.00060980675 -0.0027018478 0.00279387 -2.9827538 0 1149300 -2.9827538 -2.9827538 -1.4008566e-05 0.0002960866 0.0005305399 -0.00086865219 -2.9827538 0 1149400 -2.9827538 -2.9827538 -1.6932753e-06 -4.4005176e-05 1.1473966e-05 2.7451384e-05 -2.9827538 0 1149472 -2.9827538 -2.9827538 -2.4750972e-06 3.2395258e-05 -6.1018135e-05 2.1197586e-05 -2.9827538 0 Loop time of 4.43825 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 = -2.98263081861 -2.98275384175 -2.98275384175 Force two-norm initial, final = 0.0225223 9.98978e-08 Force max component initial, final = 0.0214598 8.37556e-08 Final line search alpha, max atom move = 1 8.37556e-08 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3029 | 4.3029 | 4.3029 | 0.0 | 96.95 Neigh | 0.003504 | 0.003504 | 0.003504 | 0.0 | 0.08 Comm | 0.033546 | 0.033546 | 0.033546 | 0.0 | 0.76 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.09741 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149472 -2.9841652 -2.9841652 -5.223901 1.8490707 -2.0803471 -15.440427 -2.9841652 0 1149500 -2.9842743 -2.9842743 0.35077281 1.5550581 0.27422 -0.77695967 -2.9842743 0 1149600 -2.9842836 -2.9842836 0.3146566 0.34846982 -0.23650554 0.83200551 -2.9842836 0 1149700 -2.9842854 -2.9842854 0.24422182 0.097349123 0.12312406 0.51219227 -2.9842854 0 1149800 -2.9842859 -2.9842859 0.08658624 0.10513966 0.078677026 0.075942037 -2.9842859 0 1149900 -2.984286 -2.984286 0.0048272014 0.021489151 0.024279007 -0.031286553 -2.984286 0 1150000 -2.984286 -2.984286 0.00069601262 -0.0032056047 -0.0012360309 0.0065296734 -2.984286 0 1150100 -2.984286 -2.984286 -7.3712924e-05 2.2790245e-05 0.00018493302 -0.00042886203 -2.984286 0 1150177 -2.984286 -2.984286 2.5449677e-06 -4.177164e-05 2.8278961e-05 2.1127582e-05 -2.984286 0 Loop time of 4.67512 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98416524168 -2.98428602993 -2.98428602993 Force two-norm initial, final = 0.022282 8.24188e-08 Force max component initial, final = 0.0211927 5.73036e-08 Final line search alpha, max atom move = 0.5 2.86518e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5297 | 4.5297 | 4.5297 | 0.0 | 96.89 Neigh | 0.0042422 | 0.0042422 | 0.0042422 | 0.0 | 0.09 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 0.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.02 Other | | 0.1039 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150177 -2.9855286 -2.9855286 -4.4419334 1.8963133 -1.986604 -13.235509 -2.9855286 0 1150200 -2.9856099 -2.9856099 -0.11568293 -0.31029698 -0.73381712 0.6970653 -2.9856099 0 1150300 -2.9856193 -2.9856193 -0.0060453896 -0.00072229252 -0.051774765 0.034360888 -2.9856193 0 1150400 -2.9856194 -2.9856194 -0.028124443 0.04909198 -0.043059325 -0.090405985 -2.9856194 0 1150500 -2.9856194 -2.9856194 0.022899758 0.0033605909 0.035741284 0.029597401 -2.9856194 0 1150582 -2.9856194 -2.9856194 -0.00058556491 -0.00086602666 0.00025595492 -0.001146623 -2.9856194 0 Loop time of 2.68618 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98552855673 -2.98561941726 -2.98561941726 Force two-norm initial, final = 0.0192107 2.16183e-06 Force max component initial, final = 0.0181595 1.57331e-06 Final line search alpha, max atom move = 1 1.57331e-06 Iterations, force evaluations = 405 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6006 | 2.6006 | 2.6006 | 0.0 | 96.81 Neigh | 0.0040162 | 0.0040162 | 0.0040162 | 0.0 | 0.15 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.06014 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150582 -2.9864608 -2.9864608 -3.0806419 1.6055715 -1.8001329 -9.0473641 -2.9864608 0 1150600 -2.9864951 -2.9864951 0.908183 0.48122287 0.92122971 1.3220964 -2.9864951 0 1150700 -2.9865009 -2.9865009 0.18202257 0.22825587 -0.0024708264 0.32028266 -2.9865009 0 1150800 -2.9865016 -2.9865016 0.055755829 0.057181445 -0.0091344654 0.11922051 -2.9865016 0 1150900 -2.9865017 -2.9865017 0.0062774786 0.0087087952 -0.034061539 0.04418518 -2.9865017 0 1151000 -2.9865017 -2.9865017 0.031133741 0.0033098387 0.047578473 0.042512912 -2.9865017 0 1151100 -2.9865017 -2.9865017 0.00040661043 0.00059963486 6.9139194e-05 0.00055105725 -2.9865017 0 1151200 -2.9865017 -2.9865017 2.2597664e-06 -4.4038139e-06 4.968608e-06 6.214505e-06 -2.9865017 0 1151286 -2.9865017 -2.9865017 1.252162e-07 1.7148364e-07 2.3201653e-07 -2.7851574e-08 -2.9865017 0 Loop time of 4.90594 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.986460843 -2.98650168034 -2.98650168034 Force two-norm initial, final = 0.0132838 5.26991e-10 Force max component initial, final = 0.0124093 3.18195e-10 Final line search alpha, max atom move = 0.5 1.59097e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7567 | 4.7567 | 4.7567 | 0.0 | 96.96 Neigh | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.04 Comm | 0.037469 | 0.037469 | 0.037469 | 0.0 | 0.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.1086 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151286 -2.9866957 -2.9866957 -0.70613708 1.2602809 -1.2722644 -2.1064277 -2.9866957 0 1151300 -2.9866978 -2.9866978 0.01056253 -0.14198387 0.10497991 0.06869155 -2.9866978 0 1151400 -2.986698 -2.986698 0.0011379049 0.0026509856 0.0011183222 -0.00035559325 -2.986698 0 1151500 -2.986698 -2.986698 -0.00072185833 -0.00047315988 -0.00035679078 -0.0013356243 -2.986698 0 1151600 -2.986698 -2.986698 -9.2332523e-06 -1.6696059e-05 -1.5218219e-05 4.2145202e-06 -2.986698 0 1151640 -2.986698 -2.986698 -7.2816374e-08 -8.1698271e-07 1.7502494e-07 4.2350865e-07 -2.986698 0 Loop time of 2.40148 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98669573123 -2.9866980404 -2.9866980404 Force two-norm initial, final = 0.00387643 1.8481e-09 Force max component initial, final = 0.00288858 1.12021e-09 Final line search alpha, max atom move = 0.5 5.60105e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3295 | 2.3295 | 2.3295 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.02 Other | | 0.05307 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151640 -2.9860988 -2.9860988 2.1962557 0.85136096 -0.43618914 6.1735954 -2.9860988 0 1151700 -2.9861161 -2.9861161 -0.05051951 0.014946798 -0.0010905688 -0.16541476 -2.9861161 0 1151800 -2.9861164 -2.9861164 -0.0094846418 -0.0074159198 -0.01502966 -0.0060083452 -2.9861164 0 1151900 -2.9861164 -2.9861164 0.0027412158 0.0052912777 -0.011191107 0.014123476 -2.9861164 0 1152000 -2.9861164 -2.9861164 -9.0072357e-05 0.00042874542 -0.00056408883 -0.00013487366 -2.9861164 0 1152100 -2.9861164 -2.9861164 -4.5095207e-05 -0.00015636167 -9.6020937e-05 0.00011709698 -2.9861164 0 1152200 -2.9861164 -2.9861164 -7.7280425e-06 -5.79519e-06 1.2929474e-05 -3.0318412e-05 -2.9861164 0 1152300 -2.9861164 -2.9861164 8.7416544e-07 5.5755288e-07 8.3174454e-07 1.2331989e-06 -2.9861164 0 1152400 -2.9861164 -2.9861164 7.4508882e-11 -1.6166251e-09 8.7321182e-10 9.6693994e-10 -2.9861164 0 1152448 -2.9861164 -2.9861164 -9.929973e-09 -1.5401731e-08 -6.7050751e-09 -7.6831129e-09 -2.9861164 0 Loop time of 5.39923 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 = -2.98609877241 -2.98611638181 -2.98611638181 Force two-norm initial, final = 0.00888402 2.54793e-11 Force max component initial, final = 0.00846557 2.11229e-11 Final line search alpha, max atom move = 1 2.11229e-11 Iterations, force evaluations = 808 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2346 | 5.2346 | 5.2346 | 0.0 | 96.95 Neigh | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.04 Comm | 0.041903 | 0.041903 | 0.041903 | 0.0 | 0.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.1197 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152448 -2.9847883 -2.9847883 4.8595497 0.23697158 0.30213562 14.039542 -2.9847883 0 1152500 -2.9848691 -2.9848691 0.14126071 0.023533604 0.078129952 0.32211857 -2.9848691 0 1152600 -2.9848714 -2.9848714 0.073607378 0.041280102 0.13604266 0.043499372 -2.9848714 0 1152700 -2.9848724 -2.9848724 0.11022598 0.154425 0.13537764 0.040875295 -2.9848724 0 1152800 -2.9848728 -2.9848728 0.031680888 0.081923817 -0.028567345 0.041686192 -2.9848728 0 1152900 -2.9848734 -2.9848734 -0.0017695437 0.0038835017 0.0012778696 -0.010470003 -2.9848734 0 1153000 -2.9848734 -2.9848734 -0.0026960052 -0.0031180227 -0.0042859602 -0.00068403276 -2.9848734 0 1153100 -2.9848734 -2.9848734 0.00016011961 6.1849964e-05 1.3651303e-05 0.00040485757 -2.9848734 0 1153152 -2.9848734 -2.9848734 -1.4836115e-05 -4.3644014e-06 -8.3045871e-06 -3.1839357e-05 -2.9848734 0 Loop time of 4.62967 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98478828911 -2.98487338344 -2.98487338344 Force two-norm initial, final = 0.0199737 5.67059e-08 Force max component initial, final = 0.0192544 4.36628e-08 Final line search alpha, max atom move = 0.5 2.18314e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4825 | 4.4825 | 4.4825 | 0.0 | 96.82 Neigh | 0.0069542 | 0.0069542 | 0.0069542 | 0.0 | 0.15 Comm | 0.03657 | 0.03657 | 0.03657 | 0.0 | 0.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1027 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153152 -2.9830586 -2.9830586 6.5990414 -0.38560064 0.84207567 19.340649 -2.9830586 0 1153200 -2.9832063 -2.9832063 -1.2438424 -1.8585684 -1.6374136 -0.23554528 -2.9832063 0 1153300 -2.9832131 -2.9832131 0.20857211 0.080104275 0.04078325 0.5048288 -2.9832131 0 1153400 -2.9832142 -2.9832142 -0.10129766 -0.10034523 -0.21707227 0.013524515 -2.9832142 0 1153500 -2.9832146 -2.9832146 -0.053303226 -0.011650837 -0.0345244 -0.11373444 -2.9832146 0 1153600 -2.9832148 -2.9832148 -0.0032222639 -0.0014880978 -0.0054851195 -0.0026935742 -2.9832148 0 1153691 -2.9832148 -2.9832148 -1.7294683e-05 -6.0328566e-05 1.7125108e-05 -8.6805921e-06 -2.9832148 0 Loop time of 3.56047 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98305860929 -2.98321476653 -2.98321476653 Force two-norm initial, final = 0.0275425 3.99339e-07 Force max component initial, final = 0.0265323 8.8805e-08 Final line search alpha, max atom move = 0.5 4.44025e-08 Iterations, force evaluations = 539 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4429 | 3.4429 | 3.4429 | 0.0 | 96.70 Neigh | 0.0082018 | 0.0082018 | 0.0082018 | 0.0 | 0.23 Comm | 0.028105 | 0.028105 | 0.028105 | 0.0 | 0.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Other | | 0.08056 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153691 -2.9812035 -2.9812035 7.2480109 -1.1523953 1.1666089 21.729819 -2.9812035 0 1153700 -2.9813525 -2.9813525 -1.6833438 7.9535268 -10.520918 -2.48264 -2.9813525 0 1153800 -2.9813942 -2.9813942 -0.15563792 0.1820801 -0.32400785 -0.32498601 -2.9813942 0 1153900 -2.9813953 -2.9813953 0.12917729 0.21897267 0.023819236 0.14473995 -2.9813953 0 1154000 -2.9813958 -2.9813958 -0.0689341 -0.13010165 -0.18180445 0.1051038 -2.9813958 0 1154100 -2.9813961 -2.9813961 -0.099695291 -0.0070004928 -0.16557761 -0.12650776 -2.9813961 0 1154200 -2.9813961 -2.9813961 0.010768674 -0.0080403827 0.027839641 0.012506764 -2.9813961 0 1154300 -2.9813961 -2.9813961 0.0013721261 0.00012319123 0.0025520133 0.0014411739 -2.9813961 0 1154400 -2.9813961 -2.9813961 2.4099583e-05 -1.3164078e-05 4.161527e-05 4.3847557e-05 -2.9813961 0 1154476 -2.9813961 -2.9813961 -3.0235803e-06 -3.7440853e-06 4.5823117e-06 -9.9089674e-06 -2.9813961 0 Loop time of 5.19931 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98120346108 -2.98139609612 -2.98139609612 Force two-norm initial, final = 0.0309968 1.86966e-08 Force max component initial, final = 0.0298219 1.35981e-08 Final line search alpha, max atom move = 0.5 6.79903e-09 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.039 | 5.039 | 5.039 | 0.0 | 96.92 Neigh | 0.0061889 | 0.0061889 | 0.0061889 | 0.0 | 0.12 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.76 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.1136 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154476 -2.979412 -2.979412 7.3373213 -1.3580963 1.3125702 22.05749 -2.979412 0 1154500 -2.9795904 -2.9795904 -1.790009 -3.9918716 0.95462015 -2.3327755 -2.9795904 0 1154600 -2.9796048 -2.9796048 -0.071379533 0.17542351 -0.42944723 0.039885122 -2.9796048 0 1154700 -2.9796058 -2.9796058 0.0701887 0.060297576 0.14825483 0.002013698 -2.9796058 0 1154800 -2.9796059 -2.9796059 -0.0026166153 -0.070306988 -0.040582838 0.10303998 -2.9796059 0 1154900 -2.9796059 -2.9796059 -0.0035709304 -0.010578327 -0.010224766 0.010090303 -2.9796059 0 1155000 -2.9796059 -2.9796059 -0.00036972573 2.7159509e-05 -0.00020329407 -0.00093304264 -2.9796059 0 1155095 -2.9796059 -2.9796059 -4.2315746e-05 2.3922901e-05 -1.0748917e-05 -0.00014012122 -2.9796059 0 Loop time of 4.1566 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9794119898 -2.97960589454 -2.97960589454 Force two-norm initial, final = 0.0314639 2.38743e-07 Force max component initial, final = 0.0302853 1.92379e-07 Final line search alpha, max atom move = 1 1.92379e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.025 | 4.025 | 4.025 | 0.0 | 96.83 Neigh | 0.0059114 | 0.0059114 | 0.0059114 | 0.0 | 0.14 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.02 Other | | 0.09253 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155095 -2.9804078 -2.9804078 -3.0040167 -0.63958981 0.68523675 -9.0576969 -2.9804078 0 1155100 -2.980434 -2.980434 0.3453724 2.6392668 -1.3632034 -0.23994613 -2.980434 0 1155200 -2.9804465 -2.9804465 0.010985941 -0.00027834804 0.030683915 0.0025522556 -2.9804465 0 1155300 -2.9804466 -2.9804466 -0.0087943498 0.0035566455 -0.018505046 -0.011434649 -2.9804466 0 1155400 -2.9804466 -2.9804466 -0.00044391564 -0.0012731814 -0.0016910017 0.0016324362 -2.9804466 0 1155450 -2.9804466 -2.9804466 3.2769488e-08 -1.1996925e-06 1.7449667e-06 -4.4696574e-07 -2.9804466 0 Loop time of 2.33127 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98040776712 -2.98044658024 -2.98044658024 Force two-norm initial, final = 0.0129369 4.21412e-08 Force max component initial, final = 0.0124423 8.62287e-09 Final line search alpha, max atom move = 0.5 4.31143e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2591 | 2.2591 | 2.2591 | 0.0 | 96.91 Neigh | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.08 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.02 Other | | 0.0518 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1155450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155450 -2.9786597 -2.9786597 6.6039033 -1.7254152 1.4079968 20.129128 -2.9786597 0 1155500 -2.9788178 -2.9788178 -0.54126627 0.024626771 -0.86817462 -0.78025096 -2.9788178 0 1155600 -2.9788198 -2.9788198 -0.078919993 -0.097821047 0.017799584 -0.15673852 -2.9788198 0 1155700 -2.9788204 -2.9788204 -0.12324003 0.049260837 -0.20212356 -0.21685737 -2.9788204 0 1155800 -2.9788206 -2.9788206 -0.026451696 -0.045224135 -0.027003526 -0.0071274261 -2.9788206 0 1155900 -2.9788207 -2.9788207 -0.0014092477 0.0053050273 0.0089916762 -0.018524447 -2.9788207 0 1156000 -2.9788207 -2.9788207 -0.00019169181 2.9252948e-05 0.00027433706 -0.00087866544 -2.9788207 0 1156100 -2.9788207 -2.9788207 -7.0240129e-05 -1.4630143e-06 -7.3001326e-05 -0.00013625605 -2.9788207 0 1156161 -2.9788207 -2.9788207 -1.5411159e-06 -5.9448541e-06 -4.8746536e-06 6.1961599e-06 -2.9788207 0 Loop time of 4.70355 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97865968053 -2.97882066024 -2.97882066024 Force two-norm initial, final = 0.0287714 1.54349e-08 Force max component initial, final = 0.0276446 8.50924e-09 Final line search alpha, max atom move = 0.5 4.25462e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5552 | 4.5552 | 4.5552 | 0.0 | 96.85 Neigh | 0.0060542 | 0.0060542 | 0.0060542 | 0.0 | 0.13 Comm | 0.036736 | 0.036736 | 0.036736 | 0.0 | 0.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.01 Other | | 0.1047 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156161 -2.9772497 -2.9772497 5.8932139 -1.6719863 1.2993084 18.05232 -2.9772497 0 1156200 -2.9773743 -2.9773743 0.37077569 0.083080264 0.26157561 0.76767119 -2.9773743 0 1156300 -2.9773795 -2.9773795 0.007671936 -0.097313123 0.055113981 0.06521495 -2.9773795 0 1156400 -2.9773796 -2.9773796 -0.015055539 -0.078006093 0.014253091 0.018586385 -2.9773796 0 1156500 -2.9773796 -2.9773796 -0.030767549 -0.064551842 -0.013111644 -0.014639161 -2.9773796 0 1156600 -2.9773796 -2.9773796 0.0013716604 -0.0048111942 0.0049791429 0.0039470325 -2.9773796 0 1156700 -2.9773796 -2.9773796 0.0015638051 0.0033249118 0.00060300147 0.00076350188 -2.9773796 0 1156800 -2.9773796 -2.9773796 -0.0010438683 -0.0015007901 -0.00051876209 -0.0011120528 -2.9773796 0 1156867 -2.9773796 -2.9773796 -5.0494841e-07 -7.2256886e-07 -4.9502141e-06 4.1579378e-06 -2.9773796 0 Loop time of 4.68716 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97724974229 -2.97737964166 -2.97737964166 Force two-norm initial, final = 0.0258152 3.83161e-07 Force max component initial, final = 0.0248032 7.50284e-08 Final line search alpha, max atom move = 0.5 3.75142e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5389 | 4.5389 | 4.5389 | 0.0 | 96.84 Neigh | 0.0064149 | 0.0064149 | 0.0064149 | 0.0 | 0.14 Comm | 0.036718 | 0.036718 | 0.036718 | 0.0 | 0.78 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.1042 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156867 -2.9760649 -2.9760649 4.9366744 -1.5989905 1.0792549 15.329759 -2.9760649 0 1156900 -2.9761476 -2.9761476 0.17521429 0.21422058 0.26865791 0.042764365 -2.9761476 0 1157000 -2.9761581 -2.9761581 0.12175715 -0.11032309 0.37479761 0.10079693 -2.9761581 0 1157100 -2.9761592 -2.9761592 0.034991963 0.0062625267 -0.074372494 0.17308586 -2.9761592 0 1157200 -2.9761593 -2.9761593 0.01058264 0.023685789 0.0067207376 0.0013413917 -2.9761593 0 1157300 -2.9761593 -2.9761593 0.0019511556 0.0070396629 0.0044158362 -0.0056020322 -2.9761593 0 1157400 -2.9761593 -2.9761593 0.00040370887 0.00019797892 0.00014943117 0.00086371651 -2.9761593 0 1157500 -2.9761593 -2.9761593 -0.00013308713 -0.0002168159 -0.00018083764 -1.6078599e-06 -2.9761593 0 1157574 -2.9761593 -2.9761593 -9.3536956e-08 -1.5481126e-06 1.596203e-06 -3.2870119e-07 -2.9761593 0 Loop time of 4.78514 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97606491498 -2.97615928871 -2.97615928871 Force two-norm initial, final = 0.0219436 2.28865e-08 Force max component initial, final = 0.0210711 5.81768e-09 Final line search alpha, max atom move = 0.5 2.90884e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6344 | 4.6344 | 4.6344 | 0.0 | 96.85 Neigh | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.14 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.78 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.1061 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157574 -2.9751094 -2.9751094 4.0461135 -1.2564307 0.87694264 12.517829 -2.9751094 0 1157600 -2.9751682 -2.9751682 1.4119563 1.5441137 2.0052706 0.68648454 -2.9751682 0 1157700 -2.9751724 -2.9751724 0.038182369 0.047161355 2.2470194e-07 0.067385528 -2.9751724 0 1157800 -2.9751724 -2.9751724 -0.0016478597 0.011357048 -0.0084942493 -0.0078063773 -2.9751724 0 1157900 -2.9751724 -2.9751724 -0.00070928331 0.0016795309 -0.0029274117 -0.00087996915 -2.9751724 0 1158000 -2.9751724 -2.9751724 -0.00011017491 -0.00031994844 -0.00012893764 0.00011836136 -2.9751724 0 1158100 -2.9751724 -2.9751724 0.00015973388 0.00034314755 0.00033394938 -0.00019789529 -2.9751724 0 1158200 -2.9751724 -2.9751724 -9.5771107e-07 -1.1432169e-06 -2.6643992e-06 9.3448289e-07 -2.9751724 0 1158286 -2.9751724 -2.9751724 1.1993835e-08 1.1529503e-08 1.2686e-08 1.1766002e-08 -2.9751724 0 Loop time of 4.70368 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9751093858 -2.97517241514 -2.97517241514 Force two-norm initial, final = 0.0179024 4.98637e-11 Force max component initial, final = 0.017212 1.74479e-11 Final line search alpha, max atom move = 0.5 8.72394e-12 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.557 | 4.557 | 4.557 | 0.0 | 96.88 Neigh | 0.0043242 | 0.0043242 | 0.0043242 | 0.0 | 0.09 Comm | 0.036692 | 0.036692 | 0.036692 | 0.0 | 0.78 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.1048 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158286 -2.9743832 -2.9743832 3.0351574 -1.0559999 0.63459477 9.5268772 -2.9743832 0 1158300 -2.9744148 -2.9744148 1.2700574 1.470612 1.3222962 1.0172639 -2.9744148 0 1158400 -2.9744197 -2.9744197 0.25990274 0.21333153 0.30672859 0.25964809 -2.9744197 0 1158500 -2.9744201 -2.9744201 0.015654051 0.027877984 0.034538031 -0.015453862 -2.9744201 0 1158600 -2.9744202 -2.9744202 -0.0031271922 0.0048182442 0.021183219 -0.03538304 -2.9744202 0 1158700 -2.9744202 -2.9744202 0.00058442612 -0.005537604 -0.0048986252 0.012189508 -2.9744202 0 1158800 -2.9744202 -2.9744202 -0.0057960862 -0.0098606538 -0.010039445 0.0025118401 -2.9744202 0 1158900 -2.9744202 -2.9744202 -0.0018003295 -0.0016603875 -0.0016405843 -0.0021000167 -2.9744202 0 1159000 -2.9744202 -2.9744202 2.4085912e-05 -0.00033587772 0.00086823618 -0.00046010073 -2.9744202 0 1159100 -2.9744202 -2.9744202 -2.9353288e-05 -0.0001916659 -4.1961361e-05 0.0001455674 -2.9744202 0 1159150 -2.9744202 -2.9744202 -2.870907e-05 -2.2715629e-05 -1.0633647e-05 -5.2777934e-05 -2.9744202 0 Loop time of 5.73803 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 = -2.97438323679 -2.97442016682 -2.97442016682 Force two-norm initial, final = 0.0136336 9.58388e-08 Force max component initial, final = 0.0131033 7.25907e-08 Final line search alpha, max atom move = 1 7.25907e-08 Iterations, force evaluations = 864 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5604 | 5.5604 | 5.5604 | 0.0 | 96.91 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.08 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.78 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.1274 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159150 -2.9738834 -2.9738834 2.1106279 -0.74655849 0.47011469 6.6083276 -2.9738834 0 1159200 -2.9739005 -2.9739005 0.15560148 0.24067816 0.076501403 0.14962489 -2.9739005 0 1159300 -2.9739012 -2.9739012 0.040850133 -0.00505108 0.042395015 0.085206464 -2.9739012 0 1159400 -2.9739012 -2.9739012 0.025790094 0.028019861 0.0008617962 0.048488626 -2.9739012 0 1159500 -2.9739012 -2.9739012 0.012280679 0.019470625 -0.0055820223 0.022953434 -2.9739012 0 1159600 -2.9739012 -2.9739012 -0.010001924 -0.015079436 -0.0090412509 -0.0058850857 -2.9739012 0 1159700 -2.9739012 -2.9739012 0.00019429898 0.00080096632 0.0003120238 -0.00053009318 -2.9739012 0 1159800 -2.9739012 -2.9739012 3.4404346e-05 -5.5937241e-05 -9.9932247e-05 0.00025908253 -2.9739012 0 1159855 -2.9739012 -2.9739012 4.3834646e-06 8.5988765e-05 -3.5625884e-05 -3.7212488e-05 -2.9739012 0 Loop time of 4.62282 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97388343737 -2.9739012489 -2.9739012489 Force two-norm initial, final = 0.00945632 1.67686e-07 Force max component initial, final = 0.00909119 1.18317e-07 Final line search alpha, max atom move = 0.5 5.91586e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4802 | 4.4802 | 4.4802 | 0.0 | 96.92 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.04 Comm | 0.036253 | 0.036253 | 0.036253 | 0.0 | 0.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.02 Other | | 0.1037 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159855 -2.9736076 -2.9736076 1.1729681 -0.37905548 0.24938785 3.6485721 -2.9736076 0 1159900 -2.973613 -2.973613 0.033562496 0.031177539 0.0031473939 0.066362556 -2.973613 0 1160000 -2.9736132 -2.9736132 -0.0025116504 0.0089694494 -0.0051417552 -0.011362645 -2.9736132 0 1160100 -2.9736132 -2.9736132 0.0003063952 -3.0976273e-05 0.00084190009 0.0001082618 -2.9736132 0 1160200 -2.9736132 -2.9736132 -1.4059184e-05 -5.5778888e-06 -4.1372781e-05 4.7731171e-06 -2.9736132 0 1160210 -2.9736132 -2.9736132 8.7862919e-08 8.871644e-07 9.4294255e-08 -7.1786989e-07 -2.9736132 0 Loop time of 2.32903 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97360764694 -2.97361319788 -2.97361319788 Force two-norm initial, final = 0.00521606 1.81567e-08 Force max component initial, final = 0.00502021 3.42231e-09 Final line search alpha, max atom move = 0.5 1.71115e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2587 | 2.2587 | 2.2587 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Other | | 0.05186 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160210 -2.9735518 -2.9735518 0.30053879 0.0020550952 0.095386316 0.80417495 -2.9735518 0 1160300 -2.9735521 -2.9735521 -0.053264102 -0.047473982 -0.071092274 -0.04122605 -2.9735521 0 1160400 -2.9735521 -2.9735521 -0.0065044219 -0.035752267 0.0072746748 0.0089643268 -2.9735521 0 1160500 -2.9735521 -2.9735521 0.0011525319 0.00050517588 -0.00069194359 0.0036443633 -2.9735521 0 1160600 -2.9735521 -2.9735521 0.0016604266 0.0016331114 0.0052431789 -0.0018950105 -2.9735521 0 1160700 -2.9735521 -2.9735521 -0.00010105018 0.00084916854 -0.00017159156 -0.00098072751 -2.9735521 0 1160800 -2.9735521 -2.9735521 -0.0001462225 -0.00018084598 -2.5205994e-05 -0.00023261551 -2.9735521 0 1160900 -2.9735521 -2.9735521 -0.0001541857 -0.00017041464 -0.00021251892 -7.9623532e-05 -2.9735521 0 1160916 -2.9735521 -2.9735521 -4.9631596e-08 -4.9040428e-07 2.2798594e-07 1.1352355e-07 -2.9735521 0 Loop time of 4.60431 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97355181488 -2.97355208434 -2.97355208434 Force two-norm initial, final = 0.00114791 3.07457e-08 Force max component initial, final = 0.0011066 7.30314e-09 Final line search alpha, max atom move = 0.5 3.65157e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4643 | 4.4643 | 4.4643 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036566 | 0.036566 | 0.036566 | 0.0 | 0.79 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1025 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160916 -2.9737157 -2.9737157 -0.67502668 0.1903476 -0.15411008 -2.0613176 -2.9737157 0 1161000 -2.9737175 -2.9737175 -0.024730238 0.014818165 0.0024770055 -0.091485884 -2.9737175 0 1161100 -2.9737175 -2.9737175 -0.0008895429 -0.00072864192 -0.0011665594 -0.00077342735 -2.9737175 0 1161200 -2.9737175 -2.9737175 -0.00013486759 -0.00011901739 -0.0004685844 0.00018299903 -2.9737175 0 1161229 -2.9737175 -2.9737175 -5.5658885e-05 -0.00015271639 -6.9043799e-05 5.4783533e-05 -2.9737175 0 Loop time of 2.04809 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97371574472 -2.97371751404 -2.97371751404 Force two-norm initial, final = 0.00294079 2.45743e-07 Force max component initial, final = 0.00283657 2.1014e-07 Final line search alpha, max atom move = 1 2.1014e-07 Iterations, force evaluations = 313 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9862 | 1.9862 | 1.9862 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015843 | 0.015843 | 0.015843 | 0.0 | 0.77 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Other | | 0.04564 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52042 ave 52042 max 52042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52042 Ave neighs/atom = 448.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161229 -2.9741015 -2.9741015 -1.4847321 0.56233145 -0.31485179 -4.7016759 -2.9741015 0 1161300 -2.9741112 -2.9741112 -0.040357079 -0.058970107 -0.0011128259 -0.060988304 -2.9741112 0 1161400 -2.9741112 -2.9741112 0.00014230109 -0.0034267563 0.0026620669 0.0011915926 -2.9741112 0 1161500 -2.9741112 -2.9741112 0.00045508588 -0.00016688072 0.00033017449 0.0012019639 -2.9741112 0 1161585 -2.9741112 -2.9741112 4.0905969e-06 9.3486327e-06 1.0581123e-06 1.8650457e-06 -2.9741112 0 Loop time of 2.38999 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97410146912 -2.97411122815 -2.97411122815 Force two-norm initial, final = 0.00673282 1.28152e-07 Force max component initial, final = 0.00646961 2.63027e-08 Final line search alpha, max atom move = 0.5 1.31513e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3185 | 2.3185 | 2.3185 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.77 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.0528 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161585 -2.9747106 -2.9747106 -2.3267734 0.81212258 -0.47179031 -7.3206525 -2.9747106 0 1161600 -2.9747317 -2.9747317 -0.042159747 0.064630785 0.072765599 -0.26387563 -2.9747317 0 1161700 -2.9747346 -2.9747346 0.032188555 0.1360122 -0.05210132 0.012654784 -2.9747346 0 1161800 -2.9747347 -2.9747347 0.013117209 0.040778417 -0.01841838 0.016991591 -2.9747347 0 1161900 -2.9747347 -2.9747347 0.0020060823 0.0047038205 -0.0031116574 0.004426084 -2.9747347 0 1162000 -2.9747347 -2.9747347 -0.0063472993 -0.009367768 -0.01038302 0.00070888994 -2.9747347 0 1162100 -2.9747347 -2.9747347 -0.00029153975 0.00021432852 -0.00033317019 -0.00075577758 -2.9747347 0 1162200 -2.9747347 -2.9747347 1.4243173e-05 4.9186263e-05 3.7173779e-05 -4.3630523e-05 -2.9747347 0 1162289 -2.9747347 -2.9747347 6.2805397e-08 1.6754634e-06 -1.197526e-06 -2.8952121e-07 -2.9747347 0 Loop time of 4.6411 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97471055395 -2.97473470999 -2.97473470999 Force two-norm initial, final = 0.010473 3.69503e-09 Force max component initial, final = 0.0100722 2.30471e-09 Final line search alpha, max atom move = 0.5 1.15236e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.499 | 4.499 | 4.499 | 0.0 | 96.94 Neigh | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.04 Comm | 0.03613 | 0.03613 | 0.03613 | 0.0 | 0.78 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.1032 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 1162289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162289 -2.9755469 -2.9755469 -3.1649341 1.0182432 -0.6681586 -9.844887 -2.9755469 0 1162300 -2.9755833 -2.9755833 -0.16721721 -0.079037619 -0.64276317 0.22014916 -2.9755833 0 1162400 -2.9755912 -2.9755912 -0.087195408 0.11536464 -0.53238796 0.1554371 -2.9755912 0 1162500 -2.9755915 -2.9755915 -0.038679102 0.010492757 -0.075403271 -0.051126792 -2.9755915 0 1162600 -2.9755915 -2.9755915 0.020942566 0.0099818332 0.031805269 0.021040594 -2.9755915 0 1162700 -2.9755915 -2.9755915 -6.5146002e-05 0.0031427039 0.0012415588 -0.0045797007 -2.9755915 0 1162800 -2.9755915 -2.9755915 -8.8211285e-06 9.7239403e-05 -3.4153885e-05 -8.9548904e-05 -2.9755915 0 1162900 -2.9755915 -2.9755915 1.0061438e-05 -7.136021e-06 1.2794341e-05 2.4525995e-05 -2.9755915 0 1162993 -2.9755915 -2.9755915 -4.0671821e-07 -9.8171465e-07 -7.7628214e-07 5.3784214e-07 -2.9755915 0 Loop time of 4.63389 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97554691153 -2.97559153207 -2.97559153207 Force two-norm initial, final = 0.0140783 2.92335e-09 Force max component initial, final = 0.0135426 1.35006e-09 Final line search alpha, max atom move = 0.5 6.75028e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4916 | 4.4916 | 4.4916 | 0.0 | 96.93 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.1036 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162993 -2.9766133 -2.9766133 -3.9714131 1.1649933 -0.84736097 -12.231872 -2.9766133 0 1163000 -2.976661 -2.976661 0.66313594 1.1768879 -0.22015054 1.0326705 -2.976661 0 1163100 -2.9766836 -2.9766836 0.22396753 0.35179188 0.35017334 -0.030062643 -2.9766836 0 1163200 -2.9766837 -2.9766837 0.020814307 0.034667807 0.08127804 -0.053502926 -2.9766837 0 1163300 -2.9766837 -2.9766837 -0.0018538648 0.022209604 -0.0087744721 -0.018996726 -2.9766837 0 1163400 -2.9766837 -2.9766837 0.00058312369 0.00138767 -0.0014725633 0.0018342644 -2.9766837 0 1163476 -2.9766837 -2.9766837 -5.6189572e-06 -5.6238176e-05 9.8921997e-06 2.9489105e-05 -2.9766837 0 Loop time of 3.22994 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97661326739 -2.97668371335 -2.97668371335 Force two-norm initial, final = 0.0174826 4.69241e-07 Force max component initial, final = 0.0168218 9.75589e-08 Final line search alpha, max atom move = 1 9.75589e-08 Iterations, force evaluations = 483 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.131 | 3.131 | 3.131 | 0.0 | 96.94 Neigh | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.06 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.77 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.02 Other | | 0.07176 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163476 -2.9779061 -2.9779061 -4.6679929 1.3029752 -0.96540441 -14.34155 -2.9779061 0 1163500 -2.9779958 -2.9779958 -0.80657089 -0.88718781 -0.48934306 -1.0431818 -2.9779958 0 1163600 -2.9780053 -2.9780053 -0.0759085 0.099488958 0.18039059 -0.50760505 -2.9780053 0 1163700 -2.9780056 -2.9780056 -0.030940723 -0.041378184 -0.044356324 -0.0070876618 -2.9780056 0 1163800 -2.9780056 -2.9780056 -0.0039592296 -0.025242705 -0.044086349 0.057451365 -2.9780056 0 1163900 -2.9780056 -2.9780056 -0.0057979785 -0.0067585564 -0.0067107042 -0.003924675 -2.9780056 0 1164000 -2.9780056 -2.9780056 -0.0012951905 -0.0032891803 -3.9909747e-05 -0.0005564813 -2.9780056 0 1164100 -2.9780056 -2.9780056 -1.1254263e-05 -4.9277089e-05 2.0153002e-05 -4.6387023e-06 -2.9780056 0 1164187 -2.9780056 -2.9780056 -6.1725825e-09 7.9571368e-08 -6.3376106e-08 -3.4713009e-08 -2.9780056 0 Loop time of 4.77284 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97790613963 -2.97800563448 -2.97800563448 Force two-norm initial, final = 0.020496 3.33222e-09 Force max component initial, final = 0.0197167 6.65623e-10 Final line search alpha, max atom move = 0.5 3.32811e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6269 | 4.6269 | 4.6269 | 0.0 | 96.94 Neigh | 0.00266 | 0.00266 | 0.00266 | 0.0 | 0.06 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 0.77 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.02 Other | | 0.1054 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164187 -2.9794069 -2.9794069 -5.2781085 1.419074 -1.078779 -16.17462 -2.9794069 0 1164200 -2.9795091 -2.9795091 -1.9592123 -2.2299804 -0.94056804 -2.7070886 -2.9795091 0 1164300 -2.9795356 -2.9795356 0.089607245 -0.00074658113 0.22515605 0.044412264 -2.9795356 0 1164400 -2.9795357 -2.9795357 0.001963858 0.010876706 0.0010735498 -0.0060586817 -2.9795357 0 1164500 -2.9795357 -2.9795357 4.7614071e-06 0.00010798477 -3.8310189e-05 -5.5390357e-05 -2.9795357 0 1164552 -2.9795357 -2.9795357 -1.3083627e-07 -1.4108386e-06 -3.4577215e-06 4.4760513e-06 -2.9795357 0 Loop time of 2.37032 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97940693687 -2.97953568567 -2.97953568567 Force two-norm initial, final = 0.0231108 3.76864e-08 Force max component initial, final = 0.0222284 7.61556e-09 Final line search alpha, max atom move = 0.5 3.80778e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2968 | 2.2968 | 2.2968 | 0.0 | 96.90 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.07 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.78 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Other | | 0.05291 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164552 -2.9810694 -2.9810694 -5.6958253 1.4203722 -1.2130618 -17.294786 -2.9810694 0 1164600 -2.9812105 -2.9812105 -0.50029066 1.3180911 -1.9108662 -0.90809692 -2.9812105 0 1164700 -2.9812204 -2.9812204 -0.13512394 -0.17703672 -0.25505701 0.026721927 -2.9812204 0 1164800 -2.9812209 -2.9812209 -0.030604534 -0.010683232 0.064911782 -0.14604215 -2.9812209 0 1164900 -2.9812209 -2.9812209 -0.0094968698 -0.0048278138 -0.0461272 0.022464405 -2.9812209 0 1165000 -2.9812209 -2.9812209 -4.6674778e-05 0.0062930842 0.020591198 -0.027024306 -2.9812209 0 1165100 -2.9812209 -2.9812209 -6.7212256e-05 -6.7478027e-05 2.6197832e-05 -0.00016035657 -2.9812209 0 1165200 -2.9812209 -2.9812209 -4.6920551e-05 -4.9287391e-05 -1.8916712e-05 -7.255755e-05 -2.9812209 0 1165259 -2.9812209 -2.9812209 2.0919969e-08 2.3130682e-07 -2.7732811e-07 1.0878119e-07 -2.9812209 0 Loop time of 4.56567 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98106940023 -2.98122094333 -2.98122094333 Force two-norm initial, final = 0.0247184 1.03235e-08 Force max component initial, final = 0.0237579 2.13672e-09 Final line search alpha, max atom move = 0.5 1.06836e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.428 | 4.428 | 4.428 | 0.0 | 96.99 Neigh | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.04 Comm | 0.034878 | 0.034878 | 0.034878 | 0.0 | 0.76 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.1002 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 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 : 1165259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165259 -2.9828052 -2.9828052 -5.8659205 1.2327132 -1.3280914 -17.502383 -2.9828052 0 1165300 -2.9829499 -2.9829499 0.7605943 1.7550373 0.73636993 -0.20962427 -2.9829499 0 1165400 -2.98296 -2.98296 -0.51074057 -1.1993492 0.066764283 -0.39963675 -2.98296 0 1165500 -2.9829619 -2.9829619 0.12728386 0.16015029 -0.022820236 0.24452154 -2.9829619 0 1165600 -2.9829622 -2.9829622 0.049016686 0.06457023 0.0073363887 0.075143439 -2.9829622 0 1165700 -2.9829622 -2.9829622 0.0055501031 0.017736245 0.0043734332 -0.0054593689 -2.9829622 0 1165800 -2.9829622 -2.9829622 -0.00040521654 0.0061968182 -0.0026827196 -0.0047297482 -2.9829622 0 1165889 -2.9829622 -2.9829622 2.7004238e-06 -1.5109174e-05 0.00010826788 -8.5057439e-05 -2.9829622 0 Loop time of 4.25557 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 = -2.98280515898 -2.98296224598 -2.98296224598 Force two-norm initial, final = 0.0250113 1.91951e-07 Force max component initial, final = 0.0240323 1.48606e-07 Final line search alpha, max atom move = 1 1.48606e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1237 | 4.1237 | 4.1237 | 0.0 | 96.90 Neigh | 0.0036261 | 0.0036261 | 0.0036261 | 0.0 | 0.09 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 0.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.02 Other | | 0.09445 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165889 -2.9844521 -2.9844521 -5.526135 0.84210703 -1.183016 -16.237496 -2.9844521 0 1165900 -2.9845617 -2.9845617 0.27220556 -1.2261467 -0.24389647 2.2866598 -2.9845617 0 1166000 -2.9845855 -2.9845855 0.067385259 0.16355988 0.28576914 -0.24717324 -2.9845855 0 1166100 -2.9845869 -2.9845869 0.20164755 0.21545298 0.17485349 0.21463618 -2.9845869 0 1166200 -2.9845871 -2.9845871 0.0061479057 -0.012703175 -0.012994142 0.044141034 -2.9845871 0 1166300 -2.9845871 -2.9845871 -0.010732317 -0.010509795 -0.050390552 0.028703395 -2.9845871 0 1166400 -2.9845871 -2.9845871 0.001105043 0.016786891 0.0056404871 -0.019112249 -2.9845871 0 1166500 -2.9845871 -2.9845871 0.00045804338 -0.0013014418 0.0012230749 0.0014524971 -2.9845871 0 1166543 -2.9845871 -2.9845871 0.00016477768 -0.00042915851 0.00053180074 0.0003916908 -2.9845871 0 Loop time of 4.30458 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 = -2.98445206037 -2.98458713996 -2.98458713996 Force two-norm initial, final = 0.0231732 1.14381e-06 Force max component initial, final = 0.0222857 7.29644e-07 Final line search alpha, max atom move = 1 7.29644e-07 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1739 | 4.1739 | 4.1739 | 0.0 | 96.96 Neigh | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.04 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 0.78 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.09459 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166543 -2.9857713 -2.9857713 -4.3129492 0.45498546 -0.7907217 -12.603111 -2.9857713 0 1166600 -2.985849 -2.985849 0.041973704 0.65024883 -0.2967623 -0.22756542 -2.985849 0 1166700 -2.9858526 -2.9858526 -0.10438273 -0.16830339 0.22395678 -0.36880157 -2.9858526 0 1166800 -2.9858528 -2.9858528 -0.046437361 -0.068804645 -0.029539551 -0.040967887 -2.9858528 0 1166900 -2.9858529 -2.9858529 0.029086658 0.031354395 0.025402948 0.030502629 -2.9858529 0 1167000 -2.9858529 -2.9858529 0.031594271 0.052881757 0.020463316 0.021437739 -2.9858529 0 1167100 -2.9858529 -2.9858529 0.0047940401 0.0052915312 -0.00089153746 0.0099821267 -2.9858529 0 1167200 -2.9858529 -2.9858529 -0.0007226345 -0.0023006038 -0.00069255621 0.00082525656 -2.9858529 0 1167253 -2.9858529 -2.9858529 4.2603416e-06 7.4760203e-06 3.5801013e-06 1.7249033e-06 -2.9858529 0 Loop time of 4.735 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98577129535 -2.98585288628 -2.98585288628 Force two-norm initial, final = 0.0179767 1.85187e-07 Force max component initial, final = 0.0172906 4.69019e-08 Final line search alpha, max atom move = 0.5 2.34509e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5901 | 4.5901 | 4.5901 | 0.0 | 96.94 Neigh | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.05 Comm | 0.03665 | 0.03665 | 0.03665 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.1048 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167253 -2.9864834 -2.9864834 -2.2393446 0.038018668 -0.17931143 -6.5767412 -2.9864834 0 1167300 -2.9865027 -2.9865027 -0.29462033 -0.24078013 -0.27304489 -0.37003598 -2.9865027 0 1167400 -2.9865047 -2.9865047 -0.22316451 -0.16840898 -0.15604026 -0.3450443 -2.9865047 0 1167500 -2.986505 -2.986505 -0.067729978 -0.070156918 -0.064406691 -0.068626325 -2.986505 0 1167600 -2.9865051 -2.9865051 -0.059215678 -0.056283488 -0.068181148 -0.053182398 -2.9865051 0 1167700 -2.9865051 -2.9865051 0.0048500481 0.0050093237 0.013494487 -0.0039536666 -2.9865051 0 1167800 -2.9865051 -2.9865051 8.2201201e-05 0.00017485267 6.1978109e-05 9.7728259e-06 -2.9865051 0 1167900 -2.9865051 -2.9865051 3.3220639e-06 5.6598377e-08 2.6121864e-07 9.6483746e-06 -2.9865051 0 1167934 -2.9865051 -2.9865051 -2.3165716e-07 -1.4282865e-06 -1.3749037e-06 2.1082187e-06 -2.9865051 0 Loop time of 4.57538 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9864833622 -2.98650509992 -2.98650509992 Force two-norm initial, final = 0.0093668 5.31958e-09 Force max component initial, final = 0.00902015 2.89159e-09 Final line search alpha, max atom move = 1 2.89159e-09 Iterations, force evaluations = 681 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4358 | 4.4358 | 4.4358 | 0.0 | 96.95 Neigh | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.04 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 0.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.1016 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167934 -2.9863881 -2.9863881 0.39861989 -0.57946475 0.54307743 1.232247 -2.9863881 0 1168000 -2.9863888 -2.9863888 -0.035971759 -0.043748986 -0.028676746 -0.035489545 -2.9863888 0 1168100 -2.9863888 -2.9863888 0.001201724 0.0058938062 0.0054779359 -0.0077665699 -2.9863888 0 1168200 -2.9863888 -2.9863888 0.0014848195 0.0011873617 0.00090764167 0.002359455 -2.9863888 0 1168300 -2.9863888 -2.9863888 -0.00016106593 -0.00026094685 -6.160437e-05 -0.00016064657 -2.9863888 0 1168400 -2.9863888 -2.9863888 -0.00011340508 -0.00023993303 -2.3730063e-06 -9.7909205e-05 -2.9863888 0 1168500 -2.9863888 -2.9863888 -2.5352487e-06 9.1775088e-07 -5.7962458e-06 -2.7272511e-06 -2.9863888 0 1168600 -2.9863888 -2.9863888 -1.0562362e-08 -4.8163578e-09 -1.702063e-08 -9.8500986e-09 -2.9863888 0 1168677 -2.9863888 -2.9863888 -1.9104726e-09 -3.9901615e-09 -5.1218563e-09 3.3806e-09 -2.9863888 0 Loop time of 4.87764 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98638805733 -2.98638880448 -2.98638880448 Force two-norm initial, final = 0.00206398 1.5502e-11 Force max component initial, final = 0.00168981 7.02371e-12 Final line search alpha, max atom move = 0.5 3.51185e-12 Iterations, force evaluations = 743 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7305 | 4.7305 | 4.7305 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.77 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.02 Other | | 0.1085 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168677 -2.9855133 -2.9855133 3.215604 -1.0184118 1.3294773 9.3357464 -2.9855133 0 1168700 -2.9855484 -2.9855484 -0.072191412 -0.55002731 0.1705841 0.16286898 -2.9855484 0 1168800 -2.9855516 -2.9855516 -0.064709576 -0.25629668 0.03568807 0.026479886 -2.9855516 0 1168900 -2.9855519 -2.9855519 0.0029315175 -0.026412734 -0.011527548 0.046734835 -2.9855519 0 1169000 -2.9855519 -2.9855519 0.018832689 0.0205495 -0.0023929695 0.038341536 -2.9855519 0 1169100 -2.9855519 -2.9855519 0.0084103329 0.02377254 0.012661339 -0.01120288 -2.9855519 0 1169200 -2.9855519 -2.9855519 0.0015398795 0.00038555349 0.0029548872 0.0012791979 -2.9855519 0 1169300 -2.9855519 -2.9855519 -9.9996219e-05 -5.7300884e-05 -0.00015203252 -9.0655257e-05 -2.9855519 0 1169321 -2.9855519 -2.9855519 -0.00025881703 -0.00017013181 -0.00018996789 -0.00041635138 -2.9855519 0 Loop time of 4.38455 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98551332355 -2.98555192737 -2.98555192737 Force two-norm initial, final = 0.0134692 6.78657e-07 Force max component initial, final = 0.0128026 5.70937e-07 Final line search alpha, max atom move = 1 5.70937e-07 Iterations, force evaluations = 644 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2489 | 4.2489 | 4.2489 | 0.0 | 96.91 Neigh | 0.0035861 | 0.0035861 | 0.0035861 | 0.0 | 0.08 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 0.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.02 Other | | 0.09708 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169321 -2.9841101 -2.9841101 5.1033593 -1.6844775 1.8394725 15.155083 -2.9841101 0 1169400 -2.9842084 -2.9842084 0.075666244 0.39090952 0.10730461 -0.2712154 -2.9842084 0 1169500 -2.9842104 -2.9842104 -0.0091618111 -0.053337632 0.13174252 -0.10589033 -2.9842104 0 1169600 -2.9842105 -2.9842105 -0.0054463929 0.010270149 -0.0064301128 -0.020179215 -2.9842105 0 1169700 -2.9842105 -2.9842105 -0.0073931496 -0.0061413027 -0.0088240821 -0.007214064 -2.9842105 0 1169800 -2.9842105 -2.9842105 -6.0433714e-05 -0.00043973022 0.00012371773 0.00013471134 -2.9842105 0 1169900 -2.9842105 -2.9842105 9.3018597e-06 1.4594617e-05 3.9380201e-06 9.372942e-06 -2.9842105 0 1170000 -2.9842105 -2.9842105 7.3033441e-09 -3.824665e-09 2.1261765e-08 4.4729324e-09 -2.9842105 0 1170025 -2.9842105 -2.9842105 -1.1167964e-09 -6.1581252e-09 5.0297682e-09 -2.222032e-09 -2.9842105 0 Loop time of 4.58942 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98411005427 -2.98421048668 -2.98421048668 Force two-norm initial, final = 0.021844 1.743e-11 Force max component initial, final = 0.0207871 8.45055e-12 Final line search alpha, max atom move = 0.5 4.22527e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4448 | 4.4448 | 4.4448 | 0.0 | 96.85 Neigh | 0.006079 | 0.006079 | 0.006079 | 0.0 | 0.13 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 0.78 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.1016 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170025 -2.9824811 -2.9824811 6.2129517 -1.8904703 1.9822274 18.547098 -2.9824811 0 1170100 -2.9826187 -2.9826187 0.64350043 0.72997015 0.72155148 0.47897966 -2.9826187 0 1170200 -2.9826235 -2.9826235 -0.22898197 -0.5059296 -0.14158639 -0.039429907 -2.9826235 0 1170300 -2.9826244 -2.9826244 0.011374279 -0.0054732622 0.21546628 -0.17587018 -2.9826244 0 1170400 -2.982625 -2.982625 -0.041928675 -0.040412903 -0.062291335 -0.023081788 -2.982625 0 1170500 -2.982625 -2.982625 -0.0025896791 -8.746771e-05 -0.014602147 0.0069205771 -2.982625 0 1170600 -2.982625 -2.982625 0.0031579909 -6.6085936e-05 0.0031029037 0.0064371549 -2.982625 0 1170700 -2.982625 -2.982625 0.0081097971 0.0085685001 0.0091368274 0.0066240638 -2.982625 0 1170800 -2.982625 -2.982625 4.1653075e-05 -1.3072873e-05 -2.7822456e-05 0.00016585456 -2.982625 0 1170900 -2.982625 -2.982625 1.2302615e-05 1.0395664e-05 9.8871827e-06 1.6624997e-05 -2.982625 0 1171000 -2.982625 -2.982625 1.7507225e-08 4.2392622e-08 3.3331222e-08 -2.3202168e-08 -2.982625 0 1171036 -2.982625 -2.982625 2.8020361e-09 5.9894547e-09 7.7284197e-09 -5.3117661e-09 -2.982625 0 Loop time of 6.7825 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 = -2.98248113863 -2.98262500118 -2.98262500118 Force two-norm initial, final = 0.0266546 1.58126e-11 Force max component initial, final = 0.0254476 1.06071e-11 Final line search alpha, max atom move = 1 1.06071e-11 Iterations, force evaluations = 1011 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5756 | 6.5756 | 6.5756 | 0.0 | 96.95 Neigh | 0.0064249 | 0.0064249 | 0.0064249 | 0.0 | 0.09 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 0.75 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.02 Other | | 0.1481 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171036 -2.9808494 -2.9808494 6.5203972 -2.0189049 2.0043888 19.575708 -2.9808494 0 1171100 -2.9810017 -2.9810017 1.4315121 1.516041 1.2740814 1.5044139 -2.9810017 0 1171200 -2.9810043 -2.9810043 -0.0033093671 -0.032217628 -0.018684279 0.040973806 -2.9810043 0 1171300 -2.9810043 -2.9810043 -0.027239978 -0.041316027 -0.046863131 0.0064592246 -2.9810043 0 1171400 -2.9810043 -2.9810043 0.0062479596 0.018681565 -0.0012370926 0.0012994063 -2.9810043 0 1171500 -2.9810043 -2.9810043 -4.1035371e-05 -0.00019955427 9.4361122e-05 -1.791297e-05 -2.9810043 0 1171580 -2.9810043 -2.9810043 -4.9562206e-05 -5.6493995e-05 -4.1769817e-05 -5.0422807e-05 -2.9810043 0 Loop time of 3.67641 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 = -2.98084939686 -2.98100430789 -2.98100430789 Force two-norm initial, final = 0.0280963 1.1887e-07 Force max component initial, final = 0.0268693 7.75846e-08 Final line search alpha, max atom move = 1 7.75846e-08 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5606 | 3.5606 | 3.5606 | 0.0 | 96.85 Neigh | 0.0053341 | 0.0053341 | 0.0053341 | 0.0 | 0.15 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 0.77 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Other | | 0.08132 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171580 -2.9793509 -2.9793509 6.077211 -2.0321454 1.8293557 18.434423 -2.9793509 0 1171600 -2.9794752 -2.9794752 -0.04610972 0.091637553 0.0086296697 -0.23859638 -2.9794752 0 1171700 -2.9794882 -2.9794882 -0.023779517 -0.037998454 0.029416514 -0.062756611 -2.9794882 0 1171800 -2.9794883 -2.9794883 0.0056385478 0.0032381207 0.011393922 0.0022836004 -2.9794883 0 1171900 -2.9794883 -2.9794883 0.00012271743 0.00050653109 -0.000686934 0.00054855521 -2.9794883 0 1171936 -2.9794883 -2.9794883 -7.5001775e-07 5.2798298e-06 -7.2373256e-06 -2.9255744e-07 -2.9794883 0 Loop time of 2.33984 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97935087856 -2.97948827654 -2.97948827654 Force two-norm initial, final = 0.0264753 2.07671e-07 Force max component initial, final = 0.0253134 4.85566e-08 Final line search alpha, max atom move = 0.5 2.42783e-08 Iterations, force evaluations = 356 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2622 | 2.2622 | 2.2622 | 0.0 | 96.68 Neigh | 0.0066059 | 0.0066059 | 0.0066059 | 0.0 | 0.28 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.79 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Other | | 0.05205 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171936 -2.9780435 -2.9780435 5.3875718 -1.8126365 1.5870832 16.388269 -2.9780435 0 1172000 -2.9781497 -2.9781497 0.13729042 0.26795592 -0.16356205 0.30747738 -2.9781497 0 1172100 -2.9781522 -2.9781522 -0.027156735 0.14984482 -0.10473243 -0.12658259 -2.9781522 0 1172200 -2.9781522 -2.9781522 -0.021154641 -0.012440426 -0.036067937 -0.014955561 -2.9781522 0 1172300 -2.9781523 -2.9781523 -6.7434909e-05 -0.01794364 0.034473085 -0.01673175 -2.9781523 0 1172400 -2.9781523 -2.9781523 0.0010236541 -0.0017989946 0.001869734 0.0030002228 -2.9781523 0 1172500 -2.9781523 -2.9781523 -0.0016569151 -0.0021099505 -0.0014477149 -0.00141308 -2.9781523 0 1172600 -2.9781523 -2.9781523 0.00019602767 0.00062678627 -0.0003312208 0.00029251755 -2.9781523 0 1172642 -2.9781523 -2.9781523 -3.5628584e-08 -7.1671551e-07 4.6886435e-08 5.6294332e-07 -2.9781523 0 Loop time of 4.6975 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97804353383 -2.97815226352 -2.97815226352 Force two-norm initial, final = 0.0235284 5.16213e-08 Force max component initial, final = 0.0225127 1.14137e-08 Final line search alpha, max atom move = 0.5 5.70684e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5503 | 4.5503 | 4.5503 | 0.0 | 96.87 Neigh | 0.005326 | 0.005326 | 0.005326 | 0.0 | 0.11 Comm | 0.036775 | 0.036775 | 0.036775 | 0.0 | 0.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.02 Other | | 0.1042 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172642 -2.9769563 -2.9769563 4.5793554 -1.5255734 1.3161676 13.947472 -2.9769563 0 1172700 -2.9770271 -2.9770271 -0.65087888 -0.91208725 -0.60630657 -0.43424283 -2.9770271 0 1172800 -2.9770321 -2.9770321 -0.55646619 -0.58616365 -0.77287983 -0.31035509 -2.9770321 0 1172900 -2.9770339 -2.9770339 -0.062859939 0.0062027035 -0.17736816 -0.017414366 -2.9770339 0 1173000 -2.9770345 -2.9770345 0.037044514 0.085288699 0.061764484 -0.03591964 -2.9770345 0 1173100 -2.9770346 -2.9770346 -0.010039337 0.0010061664 -0.014370143 -0.016754033 -2.9770346 0 1173200 -2.9770346 -2.9770346 0.00029749868 -0.0021536964 0.0014749637 0.0015712286 -2.9770346 0 1173300 -2.9770346 -2.9770346 0.00083867221 0.00023965411 0.0015619039 0.00071445858 -2.9770346 0 1173400 -2.9770346 -2.9770346 -0.00060511993 -0.001013185 -0.00020143149 -0.00060074332 -2.9770346 0 1173500 -2.9770346 -2.9770346 -5.2064322e-05 -1.1548653e-05 -9.943136e-05 -4.5212952e-05 -2.9770346 0 1173548 -2.9770346 -2.9770346 -4.7355572e-06 7.5269902e-07 -9.6517917e-06 -5.307579e-06 -2.9770346 0 Loop time of 6.02328 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 = -2.9769563291 -2.97703456594 -2.97703456594 Force two-norm initial, final = 0.0199998 1.55049e-08 Force max component initial, final = 0.0191668 1.32674e-08 Final line search alpha, max atom move = 1 1.32674e-08 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8355 | 5.8355 | 5.8355 | 0.0 | 96.88 Neigh | 0.005583 | 0.005583 | 0.005583 | 0.0 | 0.09 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 0.78 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.02 Other | | 0.134 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173548 -2.9761002 -2.9761002 3.5521095 -1.3113961 0.98612297 10.981602 -2.9761002 0 1173600 -2.9761464 -2.9761464 0.76617581 0.55016715 0.44885694 1.2995033 -2.9761464 0 1173700 -2.9761492 -2.9761492 0.056147837 0.072827547 0.28049008 -0.18487411 -2.9761492 0 1173800 -2.9761494 -2.9761494 -0.041488936 -0.043875965 -0.083980407 0.0033895641 -2.9761494 0 1173900 -2.9761494 -2.9761494 -0.0018826659 -0.0043252283 -0.015367935 0.014045166 -2.9761494 0 1174000 -2.9761494 -2.9761494 -0.0031215661 -0.014715229 -0.009700713 0.015051244 -2.9761494 0 1174100 -2.9761494 -2.9761494 -0.0058625712 -0.0073175531 -0.0089120548 -0.0013581059 -2.9761494 0 1174200 -2.9761494 -2.9761494 -0.00015535908 -0.0001314315 -0.00010609624 -0.0002285495 -2.9761494 0 1174232 -2.9761494 -2.9761494 0.00011942393 0.00015276498 0.00013950489 6.600193e-05 -2.9761494 0 Loop time of 4.57211 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 = -2.97610019445 -2.97614944488 -2.97614944488 Force two-norm initial, final = 0.015761 3.02444e-07 Force max component initial, final = 0.0150959 2.1006e-07 Final line search alpha, max atom move = 1 2.1006e-07 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4302 | 4.4302 | 4.4302 | 0.0 | 96.90 Neigh | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 0.09 Comm | 0.035525 | 0.035525 | 0.035525 | 0.0 | 0.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.02 Other | | 0.1015 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174232 -2.975474 -2.975474 2.656995 -0.90748224 0.76244278 8.1160246 -2.975474 0 1174300 -2.9755004 -2.9755004 -0.037447284 -0.12016755 0.0096000636 -0.0017743679 -2.9755004 0 1174400 -2.9755009 -2.9755009 -0.018781586 -0.014923698 -0.027625535 -0.013795527 -2.9755009 0 1174500 -2.9755009 -2.9755009 -0.0025418745 0.0021438425 -0.00047520799 -0.009294258 -2.9755009 0 1174600 -2.9755009 -2.9755009 -0.00034143838 -0.0023888207 0.0050714419 -0.0037069363 -2.9755009 0 1174700 -2.9755009 -2.9755009 -0.00041780984 0.00060243888 -0.00074286048 -0.0011130079 -2.9755009 0 1174800 -2.9755009 -2.9755009 -0.00014053972 -8.0818247e-05 -0.00020316751 -0.00013763341 -2.9755009 0 1174900 -2.9755009 -2.9755009 -4.0977221e-05 -7.6777402e-05 -9.0497281e-06 -3.7104533e-05 -2.9755009 0 1175000 -2.9755009 -2.9755009 -8.2281024e-06 -8.0202631e-06 -7.3775934e-06 -9.2864509e-06 -2.9755009 0 1175100 -2.9755009 -2.9755009 -1.7364624e-06 -2.3695356e-06 -3.1306795e-06 2.908279e-07 -2.9755009 0 1175200 -2.9755009 -2.9755009 -5.7227976e-09 -6.6289223e-08 -5.0675878e-08 9.9796708e-08 -2.9755009 0 1175293 -2.9755009 -2.9755009 1.1160631e-11 8.8741823e-10 -1.6715518e-09 8.1761547e-10 -2.9755009 0 Loop time of 7.0934 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97547401125 -2.97550090164 -2.97550090164 Force two-norm initial, final = 0.0116352 3.8505e-12 Force max component initial, final = 0.0111596 2.2988e-12 Final line search alpha, max atom move = 0.5 1.1494e-12 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8753 | 6.8753 | 6.8753 | 0.0 | 96.93 Neigh | 0.0039339 | 0.0039339 | 0.0039339 | 0.0 | 0.06 Comm | 0.054964 | 0.054964 | 0.054964 | 0.0 | 0.77 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.01 Other | | 0.1579 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175293 -2.9750773 -2.9750773 1.6254681 -0.65257558 0.4448078 5.0841721 -2.9750773 0 1175300 -2.9750848 -2.9750848 -0.11493939 -0.26296684 -0.23829533 0.15644402 -2.9750848 0 1175400 -2.9750879 -2.9750879 -0.025104549 -0.45425531 0.12789491 0.25104676 -2.9750879 0 1175500 -2.9750881 -2.9750881 0.01230082 0.0076089466 0.01735048 0.011943034 -2.9750881 0 1175600 -2.9750881 -2.9750881 0.00087101326 -0.0053441265 0.0149985 -0.0070413337 -2.9750881 0 1175700 -2.9750881 -2.9750881 -4.4916694e-05 -0.0032630325 -0.0038636892 0.0069919716 -2.9750881 0 1175800 -2.9750881 -2.9750881 0.00020091346 -3.8517276e-05 0.00012380791 0.00051744975 -2.9750881 0 1175900 -2.9750881 -2.9750881 1.4731103e-05 8.0453154e-06 2.4182152e-06 3.3729779e-05 -2.9750881 0 1176000 -2.9750881 -2.9750881 9.2169905e-08 4.641558e-06 -5.3429236e-06 9.7787539e-07 -2.9750881 0 1176004 -2.9750881 -2.9750881 2.2105122e-08 3.9872362e-06 -4.7140483e-06 7.9312747e-07 -2.9750881 0 Loop time of 4.718 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97507726298 -2.97508811485 -2.97508811485 Force two-norm initial, final = 0.00730138 9.92015e-09 Force max component initial, final = 0.00699213 6.48384e-09 Final line search alpha, max atom move = 0.5 3.24192e-09 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5761 | 4.5761 | 4.5761 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.1046 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176004 -2.9749084 -2.9749084 0.7231576 -0.21742159 0.19508441 2.19181 -2.9749084 0 1176100 -2.9749104 -2.9749104 -0.1293892 -0.19065962 -0.082752223 -0.11475576 -2.9749104 0 1176200 -2.9749105 -2.9749105 0.02362499 0.01455683 0.02667231 0.029645829 -2.9749105 0 1176300 -2.9749105 -2.9749105 -0.002956723 -0.00056739014 -0.0032459042 -0.0050568746 -2.9749105 0 1176400 -2.9749105 -2.9749105 0.0019840213 0.0037760441 0.0035468806 -0.0013708606 -2.9749105 0 1176500 -2.9749105 -2.9749105 -0.0015008835 -0.002204343 -0.00053036465 -0.0017679429 -2.9749105 0 1176600 -2.9749105 -2.9749105 0.00034001634 -0.00015796637 0.00051971337 0.00065830202 -2.9749105 0 1176700 -2.9749105 -2.9749105 9.1648463e-05 0.00039414111 -0.00017727383 5.8078108e-05 -2.9749105 0 1176800 -2.9749105 -2.9749105 -1.295862e-05 4.1907435e-06 -3.7929089e-06 -3.9273694e-05 -2.9749105 0 1176900 -2.9749105 -2.9749105 -1.3833937e-06 -2.9685686e-06 -6.4518931e-06 5.2702806e-06 -2.9749105 0 1177000 -2.9749105 -2.9749105 -2.4390477e-06 -5.4145258e-06 3.2154235e-07 -2.2241596e-06 -2.9749105 0 1177062 -2.9749105 -2.9749105 -1.5994405e-08 4.7876645e-08 -7.5135704e-08 -2.0724155e-08 -2.9749105 0 Loop time of 7.07324 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9749084033 -2.97491045511 -2.97491045511 Force two-norm initial, final = 0.00313855 9.22577e-10 Force max component initial, final = 0.00301472 2.08563e-10 Final line search alpha, max atom move = 0.5 1.04282e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.863 | 6.863 | 6.863 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05327 | 0.05327 | 0.05327 | 0.0 | 0.75 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.02 Other | | 0.1556 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 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 : 1177062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177062 -2.9749647 -2.9749647 -0.18884459 0.10978208 -0.057215904 -0.61909993 -2.9749647 0 1177100 -2.9749649 -2.9749649 0.015221578 0.036107686 0.030136164 -0.020579116 -2.9749649 0 1177200 -2.9749649 -2.9749649 0.0096683894 -0.0004787001 0.021323353 0.0081605149 -2.9749649 0 1177300 -2.9749649 -2.9749649 -0.00069084676 0.00073820695 -0.0032389691 0.00042822191 -2.9749649 0 1177400 -2.9749649 -2.9749649 -0.00040331657 -0.00021778799 -0.0003945378 -0.00059762392 -2.9749649 0 1177480 -2.9749649 -2.9749649 1.85846e-05 7.6868186e-05 2.075121e-05 -4.1865596e-05 -2.9749649 0 Loop time of 2.8327 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97496470675 -2.97496487774 -2.97496487774 Force two-norm initial, final = 0.000896625 1.25074e-07 Force max component initial, final = 0.000851585 1.05732e-07 Final line search alpha, max atom move = 1 1.05732e-07 Iterations, force evaluations = 418 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7474 | 2.7474 | 2.7474 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.02 Other | | 0.06299 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177480 -2.9752479 -2.9752479 -1.1335525 0.38842128 -0.31661059 -3.4724682 -2.9752479 0 1177500 -2.9752524 -2.9752524 -0.11681738 -0.016433983 -0.32093272 -0.013085455 -2.9752524 0 1177600 -2.9752529 -2.9752529 -0.10148893 -0.19227912 -0.11623137 0.0040437078 -2.9752529 0 1177700 -2.975253 -2.975253 -0.040103347 -0.05746792 -0.066906161 0.00406404 -2.975253 0 1177800 -2.975253 -2.975253 -0.0052757079 -0.0028394322 -0.010216012 -0.0027716793 -2.975253 0 1177900 -2.975253 -2.975253 -0.00097367409 0.0064010645 -0.0053108083 -0.0040112785 -2.975253 0 1178000 -2.975253 -2.975253 -8.1844346e-05 1.1071722e-05 -9.0961011e-05 -0.00016564375 -2.975253 0 1178100 -2.975253 -2.975253 -7.5335998e-07 -2.6192731e-07 -1.4336004e-06 -5.6455219e-07 -2.975253 0 1178195 -2.975253 -2.975253 2.8462247e-10 9.959128e-10 -3.5032549e-09 3.3612095e-09 -2.975253 0 Loop time of 4.67626 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9752478637 -2.97525301993 -2.97525301993 Force two-norm initial, final = 0.00497202 2.1592e-11 Force max component initial, final = 0.00477638 4.81834e-12 Final line search alpha, max atom move = 0.5 2.40917e-12 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5352 | 4.5352 | 4.5352 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036283 | 0.036283 | 0.036283 | 0.0 | 0.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.104 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178195 -2.9757589 -2.9757589 -1.9628426 0.70991663 -0.53452972 -6.0639148 -2.9757589 0 1178200 -2.97577 -2.97577 0.43842698 -0.78754097 2.395709 -0.29288714 -2.97577 0 1178300 -2.9757754 -2.9757754 -0.060052246 0.072976203 -0.30717263 0.054039694 -2.9757754 0 1178400 -2.9757755 -2.9757755 0.011293801 0.029263366 0.031274907 -0.02665687 -2.9757755 0 1178500 -2.9757755 -2.9757755 -0.0044976422 -0.0045450154 0.004772652 -0.013720563 -2.9757755 0 1178600 -2.9757755 -2.9757755 0.0010619082 0.00093347946 0.001705448 0.00054679709 -2.9757755 0 1178700 -2.9757755 -2.9757755 -0.0011548979 -0.0015669358 -0.00051736831 -0.0013803896 -2.9757755 0 1178800 -2.9757755 -2.9757755 4.3810355e-06 5.9850483e-09 6.7173324e-06 6.4197891e-06 -2.9757755 0 1178900 -2.9757755 -2.9757755 -1.1090524e-09 -3.8116839e-11 -4.8657156e-09 1.5766752e-09 -2.9757755 0 1178909 -2.9757755 -2.9757755 3.772305e-10 -2.0684531e-09 1.404151e-09 1.7959936e-09 -2.9757755 0 Loop time of 4.62555 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97575894987 -2.97577547333 -2.97577547333 Force two-norm initial, final = 0.00869652 1.24634e-10 Force max component initial, final = 0.00834018 3.13436e-11 Final line search alpha, max atom move = 0.5 1.56718e-11 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4825 | 4.4825 | 4.4825 | 0.0 | 96.91 Neigh | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 0.05 Comm | 0.036323 | 0.036323 | 0.036323 | 0.0 | 0.79 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.1033 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1178909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178909 -2.9764993 -2.9764993 -2.8002482 0.99261454 -0.76796469 -8.6253945 -2.9764993 0 1179000 -2.9765332 -2.9765332 0.083312119 0.064999567 0.14309822 0.041838572 -2.9765332 0 1179100 -2.9765335 -2.9765335 -0.016750251 -0.014786409 -0.077864543 0.042400199 -2.9765335 0 1179200 -2.9765335 -2.9765335 -0.0038976332 0.0027913184 0.0058207392 -0.020304957 -2.9765335 0 1179300 -2.9765335 -2.9765335 0.0010294763 0.0014973529 0.0020237761 -0.00043270005 -2.9765335 0 1179400 -2.9765335 -2.9765335 -0.0010191117 -0.0011471291 -0.00087063604 -0.0010395701 -2.9765335 0 1179500 -2.9765335 -2.9765335 0.00013135851 -4.2531318e-05 9.1155307e-05 0.00034545154 -2.9765335 0 1179600 -2.9765335 -2.9765335 2.64039e-06 1.1698271e-05 1.4097611e-05 -1.7874712e-05 -2.9765335 0 1179613 -2.9765335 -2.9765335 2.2260962e-06 5.6294848e-06 3.6904588e-06 -2.6416549e-06 -2.9765335 0 Loop time of 4.77325 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97649932202 -2.97653349764 -2.97653349764 Force two-norm initial, final = 0.0123696 1.24016e-08 Force max component initial, final = 0.0118614 7.73953e-09 Final line search alpha, max atom move = 0.5 3.86977e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6279 | 4.6279 | 4.6279 | 0.0 | 96.95 Neigh | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.04 Comm | 0.036799 | 0.036799 | 0.036799 | 0.0 | 0.77 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.1058 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 1179613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179613 -2.9774703 -2.9774703 -3.5465033 1.2863456 -0.94068307 -10.985172 -2.9774703 0 1179700 -2.9775255 -2.9775255 -0.35511292 -0.69606721 0.18963536 -0.55890692 -2.9775255 0 1179800 -2.9775271 -2.9775271 0.17306992 0.22615516 0.02842009 0.26463452 -2.9775271 0 1179900 -2.9775272 -2.9775272 -0.012595328 -0.076184445 -0.00043111637 0.038829577 -2.9775272 0 1180000 -2.9775272 -2.9775272 0.00040904211 0.025303162 -0.0040751145 -0.020000921 -2.9775272 0 1180100 -2.9775272 -2.9775272 5.6227318e-05 0.00019356011 -0.00059205079 0.00056717264 -2.9775272 0 1180173 -2.9775272 -2.9775272 -5.0065733e-05 -1.4608611e-05 2.4208685e-05 -0.00015979727 -2.9775272 0 Loop time of 3.71052 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 = -2.97747028762 -2.97752719616 -2.97752719616 Force two-norm initial, final = 0.0157588 3.03477e-07 Force max component initial, final = 0.0151031 2.19701e-07 Final line search alpha, max atom move = 1 2.19701e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5965 | 3.5965 | 3.5965 | 0.0 | 96.93 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.05 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 0.78 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.01 Other | | 0.08264 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 1180173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180173 -2.9786654 -2.9786654 -4.4106706 1.3943564 -1.2153639 -13.411004 -2.9786654 0 1180200 -2.9787399 -2.9787399 -1.3237024 -1.8315228 -1.8876928 -0.25189159 -2.9787399 0 1180300 -2.9787492 -2.9787492 0.2797502 0.14564559 0.035723245 0.65788176 -2.9787492 0 1180400 -2.9787498 -2.9787498 -0.042016118 -0.020564648 -0.13857708 0.033093373 -2.9787498 0 1180500 -2.9787499 -2.9787499 -0.034204444 -0.062214653 -0.059554048 0.019155368 -2.9787499 0 1180600 -2.9787499 -2.9787499 -0.0075055285 -0.0093887998 -0.011878942 -0.0012488439 -2.9787499 0 1180700 -2.9787499 -2.9787499 0.002361426 0.0024165816 0.0030839488 0.0015837476 -2.9787499 0 1180800 -2.9787499 -2.9787499 -0.0016764508 -0.0013221662 -0.0018497716 -0.0018574147 -2.9787499 0 1180879 -2.9787499 -2.9787499 -1.5222683e-06 -2.1630938e-06 -1.1633053e-06 -1.2404056e-06 -2.9787499 0 Loop time of 4.65011 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97866543019 -2.97874987136 -2.97874987136 Force two-norm initial, final = 0.0192041 6.7183e-08 Force max component initial, final = 0.018433 1.60047e-08 Final line search alpha, max atom move = 0.5 8.00233e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5072 | 4.5072 | 4.5072 | 0.0 | 96.93 Neigh | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.05 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.1032 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1180879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180879 -2.9800656 -2.9800656 -4.9647006 1.5821239 -1.4364299 -15.039796 -2.9800656 0 1180900 -2.9801603 -2.9801603 0.18813246 -0.96440427 0.41193819 1.1168635 -2.9801603 0 1181000 -2.9801742 -2.9801742 0.15992507 0.71338215 -0.4483788 0.21477187 -2.9801742 0 1181100 -2.9801762 -2.9801762 -0.062479615 -0.093280057 0.025048309 -0.1192071 -2.9801762 0 1181200 -2.9801763 -2.9801763 -0.061748535 -0.13222217 -0.03793168 -0.015091757 -2.9801763 0 1181300 -2.9801763 -2.9801763 0.0019131723 0.034048846 -0.0050718457 -0.023237483 -2.9801763 0 1181400 -2.9801763 -2.9801763 -0.00077293345 0.0016111736 0.0003031574 -0.0042331313 -2.9801763 0 1181500 -2.9801763 -2.9801763 -0.00066887595 -0.00099249468 0.00024765148 -0.0012617846 -2.9801763 0 1181599 -2.9801763 -2.9801763 2.5970804e-05 4.010105e-06 7.0104069e-05 3.7982384e-06 -2.9801763 0 Loop time of 4.82318 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98006559029 -2.98017633305 -2.98017633305 Force two-norm initial, final = 0.0215705 1.12444e-07 Force max component initial, final = 0.0206646 9.62903e-08 Final line search alpha, max atom move = 0.5 4.81452e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6752 | 4.6752 | 4.6752 | 0.0 | 96.93 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.05 Comm | 0.037467 | 0.037467 | 0.037467 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.02 Other | | 0.1074 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181599 -2.9816206 -2.9816206 -5.3915948 1.6481768 -1.6026327 -16.220328 -2.9816206 0 1181600 -2.9816264 -2.9816264 2.49075 4.2343522 2.9870675 0.25083037 -2.9816264 0 1181700 -2.9817498 -2.9817498 -0.19165896 -0.054337158 0.52077485 -1.0414146 -2.9817498 0 1181800 -2.9817521 -2.9817521 -0.032403091 0.044900649 -0.082771873 -0.059338048 -2.9817521 0 1181900 -2.9817521 -2.9817521 0.0098029576 -0.021288367 0.039055566 0.011641673 -2.9817521 0 1182000 -2.9817521 -2.9817521 0.010252301 0.0086291874 0.0093515255 0.01277619 -2.9817521 0 1182100 -2.9817521 -2.9817521 0.00042957053 -0.00053217123 -0.00046583828 0.0022867211 -2.9817521 0 1182200 -2.9817521 -2.9817521 0.00012253085 -0.00055086483 -0.00028079819 0.0011992556 -2.9817521 0 1182300 -2.9817521 -2.9817521 -0.00013336606 -0.00039377535 -0.0005655862 0.00055926338 -2.9817521 0 1182305 -2.9817521 -2.9817521 -1.4605853e-07 2.2558152e-05 -2.0297899e-05 -2.6984283e-06 -2.9817521 0 Loop time of 4.58848 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98162058687 -2.9817521477 -2.9817521477 Force two-norm initial, final = 0.0232696 4.3888e-07 Force max component initial, final = 0.0222781 9.58736e-08 Final line search alpha, max atom move = 0.5 4.79368e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4504 | 4.4504 | 4.4504 | 0.0 | 96.99 Neigh | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.04 Comm | 0.034934 | 0.034934 | 0.034934 | 0.0 | 0.76 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 1182305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182305 -2.9832394 -2.9832394 -5.559608 1.5862408 -1.6940635 -16.571001 -2.9832394 0 1182400 -2.983374 -2.983374 -0.031597472 -0.31442095 -0.16419405 0.38382259 -2.983374 0 1182500 -2.9833769 -2.9833769 -0.07717549 -0.11633337 -0.061734016 -0.053459085 -2.9833769 0 1182600 -2.9833769 -2.9833769 -0.070549553 -0.09374123 -0.069286993 -0.048620435 -2.9833769 0 1182700 -2.983377 -2.983377 -0.01176435 -0.035055085 -0.015292292 0.015054326 -2.983377 0 1182800 -2.983377 -2.983377 -0.00020568749 -0.0004148249 7.2762794e-05 -0.00027500037 -2.983377 0 1182864 -2.983377 -2.983377 -0.00023865414 -0.00027073983 -0.0004969564 5.1733793e-05 -2.983377 0 Loop time of 3.78184 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98323943406 -2.98337696322 -2.98337696322 Force two-norm initial, final = 0.0237595 7.82721e-07 Force max component initial, final = 0.0227504 6.82039e-07 Final line search alpha, max atom move = 1 6.82039e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.663 | 3.663 | 3.663 | 0.0 | 96.86 Neigh | 0.0045531 | 0.0045531 | 0.0045531 | 0.0 | 0.12 Comm | 0.029505 | 0.029505 | 0.029505 | 0.0 | 0.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.08406 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182864 -2.9847646 -2.9847646 -5.0023972 1.5501308 -1.6344142 -14.922908 -2.9847646 0 1182900 -2.9848704 -2.9848704 0.37836595 0.62057978 0.11609807 0.39842001 -2.9848704 0 1183000 -2.9848796 -2.9848796 -0.15508281 -0.43199335 0.10234274 -0.13559782 -2.9848796 0 1183100 -2.9848799 -2.9848799 0.03650883 0.037554143 0.055561583 0.016410763 -2.9848799 0 1183200 -2.9848799 -2.9848799 -0.0063947262 0.0027440884 -0.0099120246 -0.012016243 -2.9848799 0 1183300 -2.9848799 -2.9848799 4.8652184e-05 -0.0034745339 0.0019644749 0.0016560156 -2.9848799 0 1183400 -2.9848799 -2.9848799 1.4420795e-05 0.00011080464 -0.00012615338 5.8611131e-05 -2.9848799 0 1183500 -2.9848799 -2.9848799 -1.4441226e-06 -6.3449908e-07 2.9133296e-07 -3.9892016e-06 -2.9848799 0 1183571 -2.9848799 -2.9848799 3.154572e-09 -2.3556253e-08 -6.4590075e-08 9.7610044e-08 -2.9848799 0 Loop time of 4.6935 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98476456004 -2.98487990746 -2.98487990746 Force two-norm initial, final = 0.021457 1.93846e-09 Force max component initial, final = 0.0204792 3.66847e-10 Final line search alpha, max atom move = 0.5 1.83424e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5476 | 4.5476 | 4.5476 | 0.0 | 96.89 Neigh | 0.0038202 | 0.0038202 | 0.0038202 | 0.0 | 0.08 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 0.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1044 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183571 -2.9859535 -2.9859535 -3.9064543 1.1729291 -1.4637812 -11.428511 -2.9859535 0 1183600 -2.9860132 -2.9860132 0.80543869 0.38206446 1.2707151 0.76353651 -2.9860132 0 1183700 -2.9860191 -2.9860191 0.45220451 0.079624677 0.7926118 0.48437704 -2.9860191 0 1183800 -2.9860203 -2.9860203 0.1445873 0.13206163 0.10575904 0.19594123 -2.9860203 0 1183900 -2.9860204 -2.9860204 -0.044318194 -0.096363021 -0.02283489 -0.013756671 -2.9860204 0 1184000 -2.9860204 -2.9860204 0.011277033 0.011805419 0.041254223 -0.019228542 -2.9860204 0 1184100 -2.9860204 -2.9860204 0.0036963926 0.00239768 -0.0013853831 0.010076881 -2.9860204 0 1184200 -2.9860204 -2.9860204 -0.00094057621 -0.00086605664 -0.0016072068 -0.00034846517 -2.9860204 0 1184276 -2.9860204 -2.9860204 2.1598882e-06 6.0282352e-05 -9.2821021e-05 3.9018333e-05 -2.9860204 0 Loop time of 4.78293 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98595350291 -2.98602043155 -2.98602043155 Force two-norm initial, final = 0.0164651 1.72258e-07 Force max component initial, final = 0.0156781 1.2731e-07 Final line search alpha, max atom move = 0.5 6.3655e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6368 | 4.6368 | 4.6368 | 0.0 | 96.95 Neigh | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.04 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 0.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.1065 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 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 : 1184276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184276 -2.9865303 -2.9865303 -1.8363214 0.81304301 -0.94092648 -5.3810806 -2.9865303 0 1184300 -2.9865438 -2.9865438 -0.037608521 0.20844926 -0.14295896 -0.17831586 -2.9865438 0 1184400 -2.9865448 -2.9865448 0.012872297 0.047292106 -0.0095316305 0.00085641474 -2.9865448 0 1184500 -2.9865448 -2.9865448 -0.0030967717 -0.011468335 0.0088437725 -0.0066657528 -2.9865448 0 1184600 -2.9865448 -2.9865448 9.7798888e-05 0.0001334982 -0.00026197675 0.00042187521 -2.9865448 0 1184631 -2.9865448 -2.9865448 -4.9082319e-08 5.585441e-07 -4.068879e-07 -2.9890316e-07 -2.9865448 0 Loop time of 2.33475 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9865303092 -2.98654481986 -2.98654481986 Force two-norm initial, final = 0.00784766 4.95463e-08 Force max component initial, final = 0.00737997 1.06133e-08 Final line search alpha, max atom move = 0.5 5.30667e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 96.89 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.08 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.79 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Other | | 0.0519 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184631 -2.9862973 -2.9862973 0.9267238 0.39712283 -0.1754959 2.5585445 -2.9862973 0 1184700 -2.9863003 -2.9863003 -0.0018163707 0.022822795 0.0094846042 -0.037756511 -2.9863003 0 1184800 -2.9863004 -2.9863004 -0.0082757331 -0.0089302726 -0.010901375 -0.0049955521 -2.9863004 0 1184900 -2.9863004 -2.9863004 -6.0461859e-05 -0.00022798182 -0.0001960606 0.00024265685 -2.9863004 0 1184987 -2.9863004 -2.9863004 3.2229724e-09 -2.4912999e-08 9.8726223e-08 -6.4144307e-08 -2.9863004 0 Loop time of 2.33613 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98629730494 -2.98630037045 -2.98630037045 Force two-norm initial, final = 0.00368818 2.5754e-09 Force max component initial, final = 0.00350854 5.54969e-10 Final line search alpha, max atom move = 0.5 2.77485e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2659 | 2.2659 | 2.2659 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Other | | 0.05172 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184987 -2.9852858 -2.9852858 3.7187798 -0.16509731 0.56901775 10.752419 -2.9852858 0 1185000 -2.9853267 -2.9853267 -0.16169057 -0.72624995 -0.013774401 0.25495265 -2.9853267 0 1185100 -2.9853363 -2.9853363 -0.054888587 0.14590122 -0.33571859 0.025151606 -2.9853363 0 1185200 -2.9853365 -2.9853365 -0.053761675 0.055829532 -0.15110466 -0.066009894 -2.9853365 0 1185300 -2.9853366 -2.9853366 0.024254254 0.023812868 0.0073337506 0.041616142 -2.9853366 0 1185400 -2.9853366 -2.9853366 0.014372937 0.02467928 0.030676822 -0.012237292 -2.9853366 0 1185500 -2.9853366 -2.9853366 0.0012349285 0.0016093783 0.0015579701 0.00053743708 -2.9853366 0 1185600 -2.9853366 -2.9853366 0.0018072382 0.0020335236 0.0010867234 0.0023014675 -2.9853366 0 1185693 -2.9853366 -2.9853366 -3.2864284e-07 2.4236091e-06 -4.7310957e-06 1.321558e-06 -2.9853366 0 Loop time of 4.73138 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98528581187 -2.98533662549 -2.98533662549 Force two-norm initial, final = 0.01531 2.01965e-07 Force max component initial, final = 0.0147457 3.56034e-08 Final line search alpha, max atom move = 0.5 1.78017e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5835 | 4.5835 | 4.5835 | 0.0 | 96.87 Neigh | 0.0043693 | 0.0043693 | 0.0043693 | 0.0 | 0.09 Comm | 0.036956 | 0.036956 | 0.036956 | 0.0 | 0.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1056 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185693 -2.9837498 -2.9837498 5.6979095 -0.79548737 1.1277772 16.761439 -2.9837498 0 1185700 -2.9838319 -2.9838319 0.59004079 0.26625413 0.36716608 1.1367022 -2.9838319 0 1185800 -2.9838688 -2.9838688 0.33209648 0.12342067 0.5362168 0.33665197 -2.9838688 0 1185900 -2.9838702 -2.9838702 -0.0022573914 -0.042161859 0.04931958 -0.013929895 -2.9838702 0 1186000 -2.9838703 -2.9838703 -0.05998556 -0.056546194 -0.037692352 -0.085718134 -2.9838703 0 1186100 -2.9838703 -2.9838703 -0.0014426179 -0.0073985637 -0.0028693327 0.0059400427 -2.9838703 0 1186200 -2.9838703 -2.9838703 0.0018252474 0.0021363329 0.001203186 0.0021362233 -2.9838703 0 1186300 -2.9838703 -2.9838703 -5.7512991e-06 1.8135149e-05 -1.0647322e-05 -2.4741724e-05 -2.9838703 0 1186400 -2.9838703 -2.9838703 1.14465e-08 -1.4364545e-09 1.5887602e-08 1.9888352e-08 -2.9838703 0 Loop time of 4.56414 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9837498253 -2.98387029627 -2.98387029627 Force two-norm initial, final = 0.0239281 4.26488e-10 Force max component initial, final = 0.0229916 9.07933e-11 Final line search alpha, max atom move = 0.5 4.53967e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4186 | 4.4186 | 4.4186 | 0.0 | 96.81 Neigh | 0.006932 | 0.006932 | 0.006932 | 0.0 | 0.15 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.79 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.02 Other | | 0.1016 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186400 -2.9819974 -2.9819974 6.6948142 -1.4349489 1.4452579 20.074134 -2.9819974 0 1186500 -2.9821642 -2.9821642 0.095375912 -0.081581881 0.29505987 0.072649749 -2.9821642 0 1186600 -2.9821646 -2.9821646 0.033463951 0.1138117 -0.0094253785 -0.003994468 -2.9821646 0 1186700 -2.9821646 -2.9821646 -0.028960599 -0.026358996 -0.080799979 0.020277177 -2.9821646 0 1186800 -2.9821647 -2.9821647 -0.0015646632 0.00021216074 0.0015429999 -0.0064491503 -2.9821647 0 1186900 -2.9821647 -2.9821647 -0.0030284894 -0.0028183958 -0.0031826817 -0.0030843906 -2.9821647 0 1187000 -2.9821647 -2.9821647 -0.00051939491 -0.0012957788 -0.0011350011 0.00087259521 -2.9821647 0 1187100 -2.9821647 -2.9821647 5.3478825e-05 1.3826404e-05 -2.1562185e-05 0.00016817226 -2.9821647 0 1187138 -2.9821647 -2.9821647 -3.226558e-06 -2.6994607e-06 -3.0920637e-06 -3.8881495e-06 -2.9821647 0 Loop time of 4.87614 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98199737525 -2.98216465177 -2.98216465177 Force two-norm initial, final = 0.0287014 8.52621e-09 Force max component initial, final = 0.0275453 5.33484e-09 Final line search alpha, max atom move = 0.5 2.66742e-09 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7259 | 4.7259 | 4.7259 | 0.0 | 96.92 Neigh | 0.0052598 | 0.0052598 | 0.0052598 | 0.0 | 0.11 Comm | 0.037104 | 0.037104 | 0.037104 | 0.0 | 0.76 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.02 Other | | 0.1069 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187138 -2.9802509 -2.9802509 6.9879692 -1.5980758 1.5315124 21.030471 -2.9802509 0 1187200 -2.9804221 -2.9804221 0.15493094 0.2075292 0.52573911 -0.2684755 -2.9804221 0 1187300 -2.980427 -2.980427 0.043283253 0.41318852 0.022979076 -0.30631784 -2.980427 0 1187400 -2.9804283 -2.9804283 0.28540713 0.37819154 0.25715287 0.22087697 -2.9804283 0 1187500 -2.9804294 -2.9804294 0.25210752 0.56772553 -0.071912869 0.26050989 -2.9804294 0 1187600 -2.9804297 -2.9804297 -0.010660488 -0.048591286 -0.017238259 0.033848079 -2.9804297 0 1187700 -2.9804297 -2.9804297 0.0022943683 0.0052810954 0.0099458918 -0.0083438824 -2.9804297 0 1187800 -2.9804297 -2.9804297 0.0004013971 0.00044173456 3.3566549e-05 0.00072889019 -2.9804297 0 1187841 -2.9804297 -2.9804297 -2.4561589e-06 -3.9090229e-05 4.2812136e-05 -1.1090384e-05 -2.9804297 0 Loop time of 4.71301 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98025089848 -2.98042971573 -2.98042971573 Force two-norm initial, final = 0.0300596 1.36219e-07 Force max component initial, final = 0.0288695 5.8793e-08 Final line search alpha, max atom move = 0.5 2.93965e-08 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5628 | 4.5628 | 4.5628 | 0.0 | 96.81 Neigh | 0.0073118 | 0.0073118 | 0.0073118 | 0.0 | 0.16 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 0.79 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.105 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187841 -2.9812981 -2.9812981 -3.2966137 -0.73222142 0.55962684 -9.7172464 -2.9812981 0 1187900 -2.9813428 -2.9813428 0.15502343 0.38751464 0.31588742 -0.23833177 -2.9813428 0 1188000 -2.9813431 -2.9813431 -0.0036277847 -0.0061865123 -0.0061874742 0.0014906324 -2.9813431 0 1188100 -2.9813431 -2.9813431 0.00095532874 0.0012893935 0.0016325098 -5.5917116e-05 -2.9813431 0 1188196 -2.9813431 -2.9813431 2.894544e-09 -1.4830183e-06 1.3638082e-06 1.2789372e-07 -2.9813431 0 Loop time of 2.32351 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98129805152 -2.98134311304 -2.98134311304 Force two-norm initial, final = 0.0138688 6.35755e-09 Force max component initial, final = 0.0133454 2.03626e-09 Final line search alpha, max atom move = 0.5 1.01813e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2509 | 2.2509 | 2.2509 | 0.0 | 96.88 Neigh | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.09 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.79 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Other | | 0.05165 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1188196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188196 -2.9795937 -2.9795937 6.4657386 -1.8731866 1.7660437 19.504359 -2.9795937 0 1188200 -2.979635 -2.979635 -13.359006 -22.227154 -24.321599 6.471736 -2.979635 0 1188300 -2.9797458 -2.9797458 -0.28516325 -0.10193083 -0.046902473 -0.70665645 -2.9797458 0 1188400 -2.9797462 -2.9797462 0.054610331 0.025736556 0.079236137 0.058858302 -2.9797462 0 1188500 -2.9797463 -2.9797463 -0.00020052091 -0.071705513 0.069593599 0.0015103512 -2.9797463 0 1188600 -2.9797463 -2.9797463 -0.0002586706 0.00059860517 0.0026647626 -0.0040393796 -2.9797463 0 1188700 -2.9797463 -2.9797463 0.00037940196 0.00059370768 0.00029481167 0.00024968653 -2.9797463 0 1188800 -2.9797463 -2.9797463 4.0340616e-07 -2.0589964e-07 -1.456735e-06 2.8728532e-06 -2.9797463 0 1188900 -2.9797463 -2.9797463 1.9543444e-08 -3.9322973e-08 3.9090432e-08 5.8862874e-08 -2.9797463 0 1188907 -2.9797463 -2.9797463 4.661253e-09 8.5648367e-09 1.289433e-09 4.1294895e-09 -2.9797463 0 Loop time of 4.77799 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97959365563 -2.9797463105 -2.9797463105 Force two-norm initial, final = 0.0279486 2.95393e-11 Force max component initial, final = 0.0267802 1.1766e-11 Final line search alpha, max atom move = 0.5 5.883e-12 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.626 | 4.626 | 4.626 | 0.0 | 96.82 Neigh | 0.0074017 | 0.0074017 | 0.0074017 | 0.0 | 0.15 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 0.78 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1064 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1188907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188907 -2.9781847 -2.9781847 5.8062216 -1.816963 1.5734543 17.662174 -2.9781847 0 1189000 -2.9783098 -2.9783098 -0.041890988 -0.1149889 0.23898949 -0.24967356 -2.9783098 0 1189100 -2.9783104 -2.9783104 0.027651668 0.04757399 0.017495817 0.017885198 -2.9783104 0 1189200 -2.9783105 -2.9783105 0.012915199 0.016916209 -0.0021638129 0.023993201 -2.9783105 0 1189300 -2.9783105 -2.9783105 -0.00054226686 -0.00023580072 -0.00090519412 -0.00048580572 -2.9783105 0 1189400 -2.9783105 -2.9783105 -0.00011400788 0.0001607006 -0.00033825166 -0.00016447258 -2.9783105 0 1189500 -2.9783105 -2.9783105 -1.4563699e-06 -1.9893407e-06 -8.2663787e-07 -1.5531312e-06 -2.9783105 0 1189600 -2.9783105 -2.9783105 -1.3771884e-07 -3.4949199e-07 -7.3239707e-09 -5.6340565e-08 -2.9783105 0 1189621 -2.9783105 -2.9783105 2.6411146e-10 1.6332512e-09 -6.8168744e-10 -1.5922938e-10 -2.9783105 0 Loop time of 4.73738 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97818470973 -2.97831046142 -2.97831046142 Force two-norm initial, final = 0.0253222 1.93098e-11 Force max component initial, final = 0.024261 3.69891e-12 Final line search alpha, max atom move = 0.5 1.84946e-12 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5882 | 4.5882 | 4.5882 | 0.0 | 96.85 Neigh | 0.0056341 | 0.0056341 | 0.0056341 | 0.0 | 0.12 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 0.78 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1055 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189621 -2.9769912 -2.9769912 4.9610147 -1.7108025 1.3230436 15.270803 -2.9769912 0 1189700 -2.9770845 -2.9770845 -0.012187196 0.65922752 0.2418402 -0.93762931 -2.9770845 0 1189800 -2.977085 -2.977085 0.017562403 0.032786693 0.010765399 0.0091351187 -2.977085 0 1189900 -2.977085 -2.977085 -0.00059507217 -0.00050916104 -0.0003599236 -0.00091613185 -2.977085 0 1189975 -2.977085 -2.977085 2.2138846e-05 0.00018563445 -8.884876e-05 -3.0369151e-05 -2.977085 0 Loop time of 2.3027 on 1 procs for 354 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97699121317 -2.97708500185 -2.97708500185 Force two-norm initial, final = 0.021897 3.13406e-07 Force max component initial, final = 0.0209845 2.55194e-07 Final line search alpha, max atom move = 0.5 1.27597e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.226 | 2.226 | 2.226 | 0.0 | 96.67 Neigh | 0.0062799 | 0.0062799 | 0.0062799 | 0.0 | 0.27 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 0.80 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Other | | 0.05149 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189975 -2.9760265 -2.9760265 4.055932 -1.3402326 1.0589814 12.449047 -2.9760265 0 1190000 -2.9760851 -2.9760851 -0.19707021 -0.2620239 -0.032172056 -0.29701466 -2.9760851 0 1190100 -2.9760892 -2.9760892 0.03480184 0.048136955 0.018361897 0.037906667 -2.9760892 0 1190200 -2.9760892 -2.9760892 0.022247924 0.03935334 0.0089745656 0.018415868 -2.9760892 0 1190300 -2.9760892 -2.9760892 0.00026386925 0.00011755095 0.00046420488 0.00020985191 -2.9760892 0 1190329 -2.9760892 -2.9760892 -8.1979408e-06 -4.1550839e-06 -0.00011504923 9.4610487e-05 -2.9760892 0 Loop time of 2.2704 on 1 procs for 354 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97602645003 -2.97608921484 -2.97608921484 Force two-norm initial, final = 0.0178386 2.21923e-07 Force max component initial, final = 0.0171129 1.58192e-07 Final line search alpha, max atom move = 0.5 7.90958e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1972 | 2.1972 | 2.1972 | 0.0 | 96.77 Neigh | 0.0042844 | 0.0042844 | 0.0042844 | 0.0 | 0.19 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.79 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.05057 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190329 -2.9752915 -2.9752915 3.06937 -1.1005386 0.78223912 9.5264093 -2.9752915 0 1190400 -2.9753278 -2.9753278 -0.27297915 -0.088170262 -0.20228666 -0.52848051 -2.9753278 0 1190500 -2.9753286 -2.9753286 0.06182721 0.033576311 0.04246106 0.10944426 -2.9753286 0 1190600 -2.9753286 -2.9753286 -0.0082257396 0.0019795252 -0.0022602089 -0.024396535 -2.9753286 0 1190700 -2.9753286 -2.9753286 0.0020843752 0.0039365673 0.00040643189 0.0019101265 -2.9753286 0 1190800 -2.9753286 -2.9753286 0.0019642028 -0.0068118463 0.0025588698 0.010145585 -2.9753286 0 1190900 -2.9753286 -2.9753286 -0.00020594343 -8.6409306e-05 -0.00034955169 -0.0001818693 -2.9753286 0 1191000 -2.9753286 -2.9753286 -2.3958301e-06 1.8289314e-05 -4.2241037e-06 -2.12527e-05 -2.9753286 0 1191035 -2.9753286 -2.9753286 -8.7288287e-09 -9.7605452e-08 2.833073e-07 -2.1188834e-07 -2.9753286 0 Loop time of 4.68431 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97529145095 -2.97532862518 -2.97532862518 Force two-norm initial, final = 0.0136539 1.13655e-08 Force max component initial, final = 0.0130991 2.84278e-09 Final line search alpha, max atom move = 0.5 1.42139e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.54 | 4.54 | 4.54 | 0.0 | 96.92 Neigh | 0.0036089 | 0.0036089 | 0.0036089 | 0.0 | 0.08 Comm | 0.036437 | 0.036437 | 0.036437 | 0.0 | 0.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1033 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191035 -2.9747855 -2.9747855 2.1050809 -0.75749243 0.53644405 6.5362911 -2.9747855 0 1191100 -2.9748031 -2.9748031 0.02234892 0.041252772 0.074780521 -0.048986532 -2.9748031 0 1191200 -2.9748033 -2.9748033 0.013539679 0.013149124 0.014842396 0.012627517 -2.9748033 0 1191300 -2.9748033 -2.9748033 -0.00058574108 -0.0035828187 -0.007525233 0.0093508285 -2.9748033 0 1191395 -2.9748033 -2.9748033 4.3942176e-06 -1.6175841e-05 -1.3844e-05 4.3202493e-05 -2.9748033 0 Loop time of 2.38141 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97478550571 -2.97480328725 -2.97480328725 Force two-norm initial, final = 0.00936925 1.49076e-07 Force max component initial, final = 0.00898965 5.94183e-08 Final line search alpha, max atom move = 0.5 2.97091e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3075 | 2.3075 | 2.3075 | 0.0 | 96.90 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.07 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 0.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.02 Other | | 0.05292 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1191395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191395 -2.974507 -2.974507 1.1407698 -0.5057844 0.32219567 3.6058982 -2.974507 0 1191400 -2.9745108 -2.9745108 -0.45724388 -0.01534579 -0.49810268 -0.85828317 -2.9745108 0 1191500 -2.9745125 -2.9745125 -0.045730492 -0.066780272 -0.018502224 -0.05190898 -2.9745125 0 1191600 -2.9745125 -2.9745125 0.011165458 0.0027001796 0.017830717 0.012965477 -2.9745125 0 1191700 -2.9745125 -2.9745125 -0.00056083277 -0.00028050683 -0.00015107744 -0.001250914 -2.9745125 0 1191750 -2.9745125 -2.9745125 1.5492289e-09 -2.522097e-07 1.4498615e-07 1.1187124e-07 -2.9745125 0 Loop time of 2.36683 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97450699688 -2.97451248476 -2.97451248476 Force two-norm initial, final = 0.0051864 2.12904e-08 Force max component initial, final = 0.00496015 4.67055e-09 Final line search alpha, max atom move = 0.5 2.33528e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2949 | 2.2949 | 2.2949 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Other | | 0.05312 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191750 -2.9744523 -2.9744523 0.25814224 -0.041309091 0.062951058 0.75278476 -2.9744523 0 1191800 -2.9744525 -2.9744525 0.028162151 -0.028329457 0.1292956 -0.016479691 -2.9744525 0 1191900 -2.9744525 -2.9744525 -0.0042879196 0.00056742159 0.024062844 -0.037494025 -2.9744525 0 1192000 -2.9744525 -2.9744525 -0.00085113062 0.002291451 -0.0023805756 -0.0024642672 -2.9744525 0 1192100 -2.9744525 -2.9744525 -0.0010339432 -0.0003368782 -0.0012648455 -0.0015001059 -2.9744525 0 1192200 -2.9744525 -2.9744525 0.00030142436 8.9035453e-05 -0.00025440646 0.0010696441 -2.9744525 0 1192300 -2.9744525 -2.9744525 -4.5342246e-05 -6.3715227e-05 -1.9720026e-05 -5.2591484e-05 -2.9744525 0 1192336 -2.9744525 -2.9744525 1.0031098e-05 3.8486521e-06 8.9537106e-05 -6.3292463e-05 -2.9744525 0 Loop time of 3.94497 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97445228774 -2.9744525322 -2.9744525322 Force two-norm initial, final = 0.00107421 1.51805e-07 Force max component initial, final = 0.0010356 1.23177e-07 Final line search alpha, max atom move = 1 1.23177e-07 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8261 | 3.8261 | 3.8261 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 0.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.02 Other | | 0.08768 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192336 -2.9746214 -2.9746214 -0.69183134 0.20630783 -0.18439276 -2.0974091 -2.9746214 0 1192400 -2.9746232 -2.9746232 0.024931061 0.047845045 0.06587274 -0.038924603 -2.9746232 0 1192500 -2.9746232 -2.9746232 -0.0023563307 -0.0032354939 0.0012308935 -0.0050643918 -2.9746232 0 1192600 -2.9746232 -2.9746232 -1.9724749e-05 -2.5468063e-05 -1.6735887e-05 -1.6970297e-05 -2.9746232 0 1192692 -2.9746232 -2.9746232 4.4438718e-08 3.8190355e-08 5.1314889e-08 4.3810909e-08 -2.9746232 0 Loop time of 2.37871 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97462140121 -2.97462324353 -2.97462324353 Force two-norm initial, final = 0.00299729 1.34894e-09 Force max component initial, final = 0.00288543 2.91809e-10 Final line search alpha, max atom move = 0.5 1.45904e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3063 | 2.3063 | 2.3063 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.77 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.02 Other | | 0.05361 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192692 -2.9750164 -2.9750164 -1.5113014 0.59468991 -0.38258378 -4.7460103 -2.9750164 0 1192700 -2.9750235 -2.9750235 -0.33362123 1.0820006 0.36977913 -2.4526434 -2.9750235 0 1192800 -2.9750264 -2.9750264 -0.0022206821 -0.00042595736 -0.0016128156 -0.0046232733 -2.9750264 0 1192900 -2.9750264 -2.9750264 0.00012980986 0.00024528799 0.00023441607 -9.027449e-05 -2.9750264 0 1193000 -2.9750264 -2.9750264 1.0767318e-06 7.1018193e-07 -4.4087742e-07 2.9608907e-06 -2.9750264 0 1193048 -2.9750264 -2.9750264 -5.3557447e-08 -8.8045927e-08 1.1489847e-08 -8.4116263e-08 -2.9750264 0 Loop time of 2.37779 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97501641784 -2.97502641119 -2.97502641119 Force two-norm initial, final = 0.00680789 1.5856e-09 Force max component initial, final = 0.0065288 3.5839e-10 Final line search alpha, max atom move = 0.5 1.79195e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3065 | 2.3065 | 2.3065 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.02 Other | | 0.05253 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193048 -2.9756378 -2.9756378 -2.3775494 0.83223559 -0.59803551 -7.3668482 -2.9756378 0 1193100 -2.9756614 -2.9756614 0.27679263 0.30521876 0.4587369 0.066422224 -2.9756614 0 1193200 -2.9756622 -2.9756622 0.027936382 0.02205968 0.068693237 -0.0069437724 -2.9756622 0 1193300 -2.9756624 -2.9756624 0.028040287 0.10029422 -0.011262509 -0.0049108513 -2.9756624 0 1193400 -2.9756624 -2.9756624 0.013039961 0.000653846 0.020293633 0.018172405 -2.9756624 0 1193500 -2.9756624 -2.9756624 0.0010068978 0.00077431057 0.0010274161 0.0012189668 -2.9756624 0 1193600 -2.9756624 -2.9756624 0.00066379889 0.00060291961 0.00035782925 0.0010306478 -2.9756624 0 1193700 -2.9756624 -2.9756624 3.2172282e-05 4.5279537e-06 4.7923246e-05 4.4065646e-05 -2.9756624 0 1193752 -2.9756624 -2.9756624 -1.4872328e-06 -7.8184195e-07 -1.905849e-06 -1.7740074e-06 -2.9756624 0 Loop time of 4.64032 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97563782743 -2.97566241038 -2.97566241038 Force two-norm initial, final = 0.0105546 7.90605e-09 Force max component initial, final = 0.0101329 2.62099e-09 Final line search alpha, max atom move = 0.5 1.3105e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4976 | 4.4976 | 4.4976 | 0.0 | 96.92 Neigh | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.05 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.01 Other | | 0.1031 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 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 : 1193752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193752 -2.9764889 -2.9764889 -3.1804596 1.1179602 -0.79133523 -9.8680038 -2.9764889 0 1193800 -2.9765332 -2.9765332 -0.017670734 -0.077698891 -0.033777726 0.058464415 -2.9765332 0 1193900 -2.976534 -2.976534 0.008792679 0.0036654756 0.013150996 0.0095615655 -2.976534 0 1194000 -2.976534 -2.976534 0.00035546969 -0.00041118992 0.00015899869 0.0013186003 -2.976534 0 1194100 -2.976534 -2.976534 -2.5331186e-05 -8.3686087e-05 -6.4523483e-06 1.4144879e-05 -2.976534 0 1194107 -2.976534 -2.976534 -4.0648899e-08 8.8892361e-07 -1.2779551e-06 2.6708476e-07 -2.976534 0 Loop time of 2.31549 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9764889386 -2.9765340163 -2.9765340163 Force two-norm initial, final = 0.0141391 1.86356e-08 Force max component initial, final = 0.0135706 4.4016e-09 Final line search alpha, max atom move = 0.5 2.2008e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2431 | 2.2431 | 2.2431 | 0.0 | 96.87 Neigh | 0.002254 | 0.002254 | 0.002254 | 0.0 | 0.10 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.78 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.00 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Other | | 0.05157 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 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 : 1194107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194107 -2.9775694 -2.9775694 -3.9593659 1.2701837 -0.98743514 -12.160846 -2.9775694 0 1194200 -2.9776395 -2.9776395 -0.42255073 -0.29970143 -0.30873357 -0.65921719 -2.9776395 0 1194300 -2.9776397 -2.9776397 -0.096710701 -0.11654167 -0.095915798 -0.077674638 -2.9776397 0 1194400 -2.9776397 -2.9776397 -0.0014511061 0.003809596 0.0012749749 -0.0094378893 -2.9776397 0 1194500 -2.9776397 -2.9776397 0.0015038912 0.00062139145 0.0027128027 0.0011774794 -2.9776397 0 1194600 -2.9776397 -2.9776397 0.00028024787 -0.00013355245 0.00016084573 0.00081345034 -2.9776397 0 1194700 -2.9776397 -2.9776397 -5.6024655e-06 -1.6831146e-05 -1.2319592e-05 1.2343341e-05 -2.9776397 0 1194800 -2.9776397 -2.9776397 -8.8160634e-07 -6.2719975e-07 -1.3158643e-06 -7.0175495e-07 -2.9776397 0 1194813 -2.9776397 -2.9776397 2.4478147e-10 5.6606822e-09 8.6951072e-10 -5.7958485e-09 -2.9776397 0 Loop time of 4.68585 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97756942578 -2.977639723 -2.977639723 Force two-norm initial, final = 0.0174167 1.33877e-10 Force max component initial, final = 0.0167195 3.31002e-11 Final line search alpha, max atom move = 0.5 1.65501e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5427 | 4.5427 | 4.5427 | 0.0 | 96.94 Neigh | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.04 Comm | 0.036195 | 0.036195 | 0.036195 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.02 Other | | 0.1043 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194813 -2.9788703 -2.9788703 -4.7187251 1.4161535 -1.197081 -14.375248 -2.9788703 0 1194900 -2.9789661 -2.9789661 -0.40518694 0.29862271 -0.31331173 -1.2008718 -2.9789661 0 1195000 -2.9789689 -2.9789689 -0.029911736 0.12511325 -0.11257422 -0.10227424 -2.9789689 0 1195100 -2.9789691 -2.9789691 -0.0041896374 -0.094010783 0.088042782 -0.0066009117 -2.9789691 0 1195200 -2.9789692 -2.9789692 0.030927114 -0.010921425 0.081271905 0.022430862 -2.9789692 0 1195300 -2.9789692 -2.9789692 0.0095583255 -0.0041869738 0.021417227 0.011444723 -2.9789692 0 1195326 -2.9789692 -2.9789692 6.7322491e-05 -3.8592702e-05 0.00016044247 8.01177e-05 -2.9789692 0 Loop time of 3.41668 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 = -2.97887027391 -2.97896917791 -2.97896917791 Force two-norm initial, final = 0.0205711 2.57407e-07 Force max component initial, final = 0.0197577 2.20443e-07 Final line search alpha, max atom move = 1 2.20443e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3094 | 3.3094 | 3.3094 | 0.0 | 96.86 Neigh | 0.0040021 | 0.0040021 | 0.0040021 | 0.0 | 0.12 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 0.78 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.02 Other | | 0.07602 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195326 -2.9803639 -2.9803639 -5.2522403 1.5452541 -1.3945547 -15.90742 -2.9803639 0 1195400 -2.980482 -2.980482 0.90443913 2.2221526 0.13870865 0.35245617 -2.980482 0 1195500 -2.9804882 -2.9804882 -0.26124672 0.11465501 -0.00053086042 -0.89786431 -2.9804882 0 1195600 -2.9804888 -2.9804888 0.054587652 0.079986224 0.07241456 0.011362171 -2.9804888 0 1195700 -2.9804889 -2.9804889 0.010357013 0.010459416 0.010303237 0.010308387 -2.9804889 0 1195800 -2.9804889 -2.9804889 0.014676022 0.026044518 0.051012663 -0.033029114 -2.9804889 0 1195900 -2.9804889 -2.9804889 -0.0017143873 0.00017421923 0.0034334485 -0.0087508295 -2.9804889 0 1196000 -2.9804889 -2.9804889 -0.00041155431 -0.00012497143 -0.00045215039 -0.0006575411 -2.9804889 0 1196033 -2.9804889 -2.9804889 1.1423909e-06 -1.287917e-06 1.6191745e-06 3.0959152e-06 -2.9804889 0 Loop time of 4.7386 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.980363927 -2.9804888798 -2.9804888798 Force two-norm initial, final = 0.0227839 1.38557e-07 Force max component initial, final = 0.0218554 2.94424e-08 Final line search alpha, max atom move = 0.5 1.47212e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5919 | 4.5919 | 4.5919 | 0.0 | 96.90 Neigh | 0.003938 | 0.003938 | 0.003938 | 0.0 | 0.08 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1049 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196033 -2.9819888 -2.9819888 -5.622019 1.5272952 -1.5145891 -16.878763 -2.9819888 0 1196100 -2.9821226 -2.9821226 -0.26908355 -1.2809191 -0.40860345 0.88227192 -2.9821226 0 1196200 -2.9821302 -2.9821302 0.040985779 -0.55179297 0.5297119 0.14503841 -2.9821302 0 1196300 -2.9821314 -2.9821314 0.08174939 0.16658872 0.024880525 0.053778924 -2.9821314 0 1196400 -2.9821315 -2.9821315 -0.023466272 -0.033775833 -0.056141223 0.019518239 -2.9821315 0 1196500 -2.9821315 -2.9821315 0.011922082 0.010086157 0.022973937 0.0027061522 -2.9821315 0 1196600 -2.9821315 -2.9821315 -0.00025789441 -0.00017569535 -0.00042690556 -0.00017108233 -2.9821315 0 1196648 -2.9821315 -2.9821315 -6.3317152e-06 -1.7589404e-05 -9.6590719e-06 8.2533307e-06 -2.9821315 0 Loop time of 4.04464 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98198875507 -2.98213154048 -2.98213154048 Force two-norm initial, final = 0.0241659 3.43311e-08 Force max component initial, final = 0.0231805 2.41433e-08 Final line search alpha, max atom move = 0.5 1.20717e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9202 | 3.9202 | 3.9202 | 0.0 | 96.92 Neigh | 0.0039508 | 0.0039508 | 0.0039508 | 0.0 | 0.10 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 0.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.02 Other | | 0.08876 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196648 -2.9836352 -2.9836352 -5.531496 1.4552774 -1.5573911 -16.492374 -2.9836352 0 1196700 -2.9837654 -2.9837654 -1.4981941 -1.6651194 -1.5326143 -1.2968486 -2.9837654 0 1196800 -2.983774 -2.983774 -0.10283235 -0.038496423 -0.21018171 -0.059818924 -2.983774 0 1196900 -2.9837742 -2.9837742 -0.053675577 0.0073654167 -0.13141692 -0.036975226 -2.9837742 0 1197000 -2.9837743 -2.9837743 0.0029189411 -0.00083145547 0.0030091516 0.0065791273 -2.9837743 0 1197100 -2.9837743 -2.9837743 0.0044035695 0.0058310886 0.0041608265 0.0032187935 -2.9837743 0 1197200 -2.9837743 -2.9837743 4.0756415e-05 0.00014693413 0.00010473825 -0.00012940313 -2.9837743 0 1197300 -2.9837743 -2.9837743 -7.4111086e-07 -7.594731e-07 -7.0011546e-07 -7.6374404e-07 -2.9837743 0 1197359 -2.9837743 -2.9837743 2.3943885e-09 1.7753326e-09 -1.3748653e-09 6.7826981e-09 -2.9837743 0 Loop time of 4.70886 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98363517471 -2.98377427716 -2.98377427716 Force two-norm initial, final = 0.0236334 1.67272e-10 Force max component initial, final = 0.0226402 3.62241e-11 Final line search alpha, max atom move = 0.5 1.81121e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5624 | 4.5624 | 4.5624 | 0.0 | 96.89 Neigh | 0.0043561 | 0.0043561 | 0.0043561 | 0.0 | 0.09 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 0.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.1042 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197359 -2.9851141 -2.9851141 -4.9249819 1.174305 -1.5146289 -14.434622 -2.9851141 0 1197400 -2.9852153 -2.9852153 0.14866378 -0.10261083 0.42656819 0.12203397 -2.9852153 0 1197500 -2.9852208 -2.9852208 -0.0117619 -0.095968472 0.25492693 -0.19424416 -2.9852208 0 1197600 -2.985221 -2.985221 -0.015730016 -0.049889084 0.12946703 -0.126768 -2.985221 0 1197700 -2.9852211 -2.9852211 -0.0086620056 -0.012100904 0.034821493 -0.048706606 -2.9852211 0 1197800 -2.9852211 -2.9852211 -0.00048090282 -0.00251213 0.0019484941 -0.00087907255 -2.9852211 0 1197900 -2.9852211 -2.9852211 -7.7901173e-05 -4.1807397e-05 -0.0001293373 -6.2558822e-05 -2.9852211 0 1198000 -2.9852211 -2.9852211 -3.4367507e-06 -2.6634319e-06 8.9206477e-06 -1.6567468e-05 -2.9852211 0 1198065 -2.9852211 -2.9852211 3.8979198e-09 -4.8571924e-07 -9.3990855e-08 5.9140385e-07 -2.9852211 0 Loop time of 4.75416 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98511410215 -2.98522109602 -2.98522109602 Force two-norm initial, final = 0.0207001 8.05084e-09 Force max component initial, final = 0.0198073 1.56338e-09 Final line search alpha, max atom move = 0.5 7.81689e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6089 | 4.6089 | 4.6089 | 0.0 | 96.95 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.05 Comm | 0.036495 | 0.036495 | 0.036495 | 0.0 | 0.77 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.1053 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198065 -2.9861637 -2.9861637 -3.5040686 0.76159696 -1.1029176 -10.170885 -2.9861637 0 1198100 -2.9862097 -2.9862097 -0.4496773 -1.1339483 -1.214351 0.99926737 -2.9862097 0 1198200 -2.986215 -2.986215 -0.016432221 0.015403711 -0.0278762 -0.036824175 -2.986215 0 1198300 -2.9862151 -2.9862151 -0.0026262009 -0.001366789 -0.0071953569 0.00068354312 -2.9862151 0 1198400 -2.9862151 -2.9862151 -0.0016998019 -0.0044220298 -0.0034323779 0.0027550021 -2.9862151 0 1198500 -2.9862151 -2.9862151 -1.435847e-05 -0.000114099 -8.4711401e-05 0.00015573499 -2.9862151 0 1198600 -2.9862151 -2.9862151 -9.496434e-06 -4.0757923e-05 1.5352756e-05 -3.0841348e-06 -2.9862151 0 1198700 -2.9862151 -2.9862151 -3.1138845e-08 -5.1134613e-08 -1.3405531e-08 -2.8876392e-08 -2.9862151 0 1198800 -2.9862151 -2.9862151 -2.7185513e-09 2.408867e-09 -8.7162942e-09 -1.8482266e-09 -2.9862151 0 1198900 -2.9862151 -2.9862151 2.1963258e-10 1.2453527e-10 4.3557092e-10 9.8791571e-11 -2.9862151 0 1198909 -2.9862151 -2.9862151 -2.8088394e-10 -1.3563322e-09 7.1833174e-10 -2.0465135e-10 -2.9862151 0 Loop time of 5.59343 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98616374048 -2.98621505662 -2.98621505662 Force two-norm initial, final = 0.0145745 2.13202e-12 Force max component initial, final = 0.0139517 1.85988e-12 Final line search alpha, max atom move = 1 1.85988e-12 Iterations, force evaluations = 844 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.423 | 5.423 | 5.423 | 0.0 | 96.95 Neigh | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.03 Comm | 0.043421 | 0.043421 | 0.043421 | 0.0 | 0.78 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.02 Other | | 0.1241 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198909 -2.9865173 -2.9865173 -1.0446765 0.44808947 -0.42196218 -3.1601569 -2.9865173 0 1199000 -2.9865223 -2.9865223 0.034676703 0.031955964 0.033536535 0.038537609 -2.9865223 0 1199100 -2.9865223 -2.9865223 -0.0036833283 -0.0050177005 -0.0045931715 -0.001439113 -2.9865223 0 1199200 -2.9865223 -2.9865223 0.00031770761 0.0038281399 0.0047285212 -0.0076035382 -2.9865223 0 1199264 -2.9865223 -2.9865223 -1.7276145e-07 3.0998059e-06 -1.2713364e-05 9.0952735e-06 -2.9865223 0 Loop time of 2.33514 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98651731821 -2.98652230267 -2.98652230267 Force two-norm initial, final = 0.00457945 2.16314e-07 Force max component initial, final = 0.00433387 4.73747e-08 Final line search alpha, max atom move = 0.5 2.36873e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2648 | 2.2648 | 2.2648 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Other | | 0.05185 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199264 -2.9860425 -2.9860425 1.709861 -0.15257123 0.30461806 4.9775362 -2.9860425 0 1199300 -2.9860537 -2.9860537 -0.058866576 0.0089092934 -0.036346629 -0.14916239 -2.9860537 0 1199400 -2.9860541 -2.9860541 0.063724377 0.062820557 0.081582438 0.046770137 -2.9860541 0 1199500 -2.9860541 -2.9860541 -0.0025039241 -0.0093342496 0.00028442291 0.0015380543 -2.9860541 0 1199600 -2.9860541 -2.9860541 -0.0021474957 0.0023185763 -0.00069193993 -0.0080691235 -2.9860541 0 1199700 -2.9860541 -2.9860541 3.6844623e-05 7.4503696e-05 5.1446644e-05 -1.541647e-05 -2.9860541 0 1199800 -2.9860541 -2.9860541 7.3447347e-06 -1.0301842e-05 5.5563551e-05 -2.3227505e-05 -2.9860541 0 1199900 -2.9860541 -2.9860541 9.8823366e-09 -7.5049237e-09 3.6242368e-08 9.09565e-10 -2.9860541 0 1199977 -2.9860541 -2.9860541 1.3186391e-09 5.0192272e-09 1.0252211e-09 -2.0885308e-09 -2.9860541 0 Loop time of 4.92929 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98604251543 -2.98605409116 -2.98605409116 Force two-norm initial, final = 0.00710058 1.03157e-11 Force max component initial, final = 0.00682578 6.88399e-12 Final line search alpha, max atom move = 0.5 3.442e-12 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.781 | 4.781 | 4.781 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 0.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.1096 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199977 -2.984858 -2.984858 4.3646202 -0.63837991 1.0249389 12.707302 -2.984858 0 1200000 -2.9849178 -2.9849178 0.35373383 0.87342729 1.0879246 -0.90015035 -2.9849178 0 1200100 -2.9849267 -2.9849267 -0.33348066 -0.32512905 -0.40307948 -0.27223346 -2.9849267 0 1200200 -2.9849279 -2.9849279 -0.10786958 -0.12288304 -0.15471515 -0.046010542 -2.9849279 0 1200300 -2.9849281 -2.9849281 -0.022167816 0.038956205 -0.083694227 -0.021765426 -2.9849281 0 1200400 -2.9849282 -2.9849282 0.011396037 0.014685804 0.0059303145 0.013571992 -2.9849282 0 1200500 -2.9849282 -2.9849282 0.0027396195 0.0019002413 -0.00093353102 0.0072521482 -2.9849282 0 1200600 -2.9849282 -2.9849282 -0.00015962006 -0.0033712761 0.00013065076 0.0027617651 -2.9849282 0 1200683 -2.9849282 -2.9849282 -3.9417537e-06 -4.3468897e-07 -8.0541745e-06 -3.3363975e-06 -2.9849282 0 Loop time of 4.63581 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98485803197 -2.98492819298 -2.98492819298 Force two-norm initial, final = 0.0181458 3.38162e-07 Force max component initial, final = 0.0174276 6.78879e-08 Final line search alpha, max atom move = 0.5 3.39439e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4914 | 4.4914 | 4.4914 | 0.0 | 96.88 Neigh | 0.0046871 | 0.0046871 | 0.0046871 | 0.0 | 0.10 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 0.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.1026 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200683 -2.9832573 -2.9832573 5.9921843 -1.271848 1.5086346 17.739766 -2.9832573 0 1200700 -2.9833751 -2.9833751 0.42545854 0.95311675 0.38387351 -0.060614644 -2.9833751 0 1200800 -2.9833899 -2.9833899 0.66111214 0.15717429 0.35799626 1.4681659 -2.9833899 0 1200900 -2.9833907 -2.9833907 0.056936706 0.054394304 -0.035381389 0.1517972 -2.9833907 0 1201000 -2.9833908 -2.9833908 0.018180415 -0.022098463 0.026386952 0.050252757 -2.9833908 0 1201100 -2.9833908 -2.9833908 -6.762099e-06 0.0023443115 -0.00080381666 -0.0015607812 -2.9833908 0 1201200 -2.9833908 -2.9833908 -6.1897448e-05 0.0019523113 -0.00071738873 -0.0014206149 -2.9833908 0 1201300 -2.9833908 -2.9833908 2.7853983e-05 0.00054020033 -9.6365267e-05 -0.00036027311 -2.9833908 0 1201388 -2.9833908 -2.9833908 -2.7765888e-06 2.1788757e-06 -1.2021729e-05 1.5130867e-06 -2.9833908 0 Loop time of 4.66542 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98325728232 -2.98339079302 -2.98339079302 Force two-norm initial, final = 0.025389 1.95234e-08 Force max component initial, final = 0.0243359 1.64966e-08 Final line search alpha, max atom move = 1 1.64966e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5173 | 4.5173 | 4.5173 | 0.0 | 96.82 Neigh | 0.0077901 | 0.0077901 | 0.0077901 | 0.0 | 0.17 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 0.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.103 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 1201388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201388 -2.981526 -2.981526 6.7563069 -1.5952693 1.6730302 20.19116 -2.981526 0 1201400 -2.9816629 -2.9816629 -1.1443051 -4.6691154 0.30266062 0.93353932 -2.9816629 0 1201500 -2.9816918 -2.9816918 -0.46865495 -0.88753728 -0.69351002 0.17508245 -2.9816918 0 1201600 -2.9816934 -2.9816934 0.12005462 0.1199873 0.11842916 0.12174739 -2.9816934 0 1201700 -2.9816934 -2.9816934 -0.030806977 0.002528411 -0.015127278 -0.079822064 -2.9816934 0 1201800 -2.9816935 -2.9816935 -0.0039947474 -0.0013606196 -0.0061773772 -0.0044462456 -2.9816935 0 1201846 -2.9816935 -2.9816935 -0.00026426397 -0.00018902312 -0.00035191364 -0.00025185515 -2.9816935 0 Loop time of 2.97962 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98152599749 -2.98169346213 -2.98169346213 Force two-norm initial, final = 0.0288958 1.11506e-06 Force max component initial, final = 0.0277089 4.83113e-07 Final line search alpha, max atom move = 1 4.83113e-07 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8828 | 2.8828 | 2.8828 | 0.0 | 96.75 Neigh | 0.0074935 | 0.0074935 | 0.0074935 | 0.0 | 0.25 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 0.77 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.00 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.02 Other | | 0.0657 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 1201846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201846 -2.979854 -2.979854 6.8478522 -1.6662598 1.6174989 20.592317 -2.979854 0 1201900 -2.9800182 -2.9800182 -0.03149117 0.30621014 0.64291005 -1.0435937 -2.9800182 0 1202000 -2.9800215 -2.9800215 -0.06330544 -0.21098255 -0.013584246 0.03465048 -2.9800215 0 1202100 -2.9800216 -2.9800216 0.031119532 0.022504522 0.038973951 0.031880122 -2.9800216 0 1202200 -2.9800217 -2.9800217 -0.00035502533 -0.0054699884 -0.015928259 0.020333171 -2.9800217 0 1202300 -2.9800217 -2.9800217 0.00028944472 0.0028451699 0.0035475921 -0.0055244278 -2.9800217 0 1202374 -2.9800217 -2.9800217 2.5754e-06 0.00014439159 2.727625e-06 -0.00013939302 -2.9800217 0 Loop time of 3.52397 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97985396693 -2.98002166988 -2.98002166988 Force two-norm initial, final = 0.0294298 3.14768e-07 Force max component initial, final = 0.0282714 1.98346e-07 Final line search alpha, max atom move = 0.5 9.91731e-08 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4086 | 3.4086 | 3.4086 | 0.0 | 96.73 Neigh | 0.0081298 | 0.0081298 | 0.0081298 | 0.0 | 0.23 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 0.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.02 Other | | 0.07861 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1202374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202374 -2.9783468 -2.9783468 6.1931588 -1.8478499 1.5095924 18.917734 -2.9783468 0 1202400 -2.97848 -2.97848 0.28281058 0.33400672 0.24479533 0.26962969 -2.97848 0 1202500 -2.9784898 -2.9784898 0.020614509 0.053632459 0.041985892 -0.033774823 -2.9784898 0 1202600 -2.9784898 -2.9784898 -0.012084667 -0.024022187 -0.01821347 0.0059816566 -2.9784898 0 1202700 -2.9784898 -2.9784898 0.00030562446 0.00035559934 0.00054624344 1.5030588e-05 -2.9784898 0 1202800 -2.9784898 -2.9784898 2.5595857e-05 3.2733749e-05 -1.0166678e-06 4.5070489e-05 -2.9784898 0 1202820 -2.9784898 -2.9784898 -1.1024338e-06 2.7924007e-05 -2.4836328e-05 -6.394981e-06 -2.9784898 0 Loop time of 2.92129 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97834675186 -2.97848979539 -2.97848979539 Force two-norm initial, final = 0.0270879 5.81689e-08 Force max component initial, final = 0.0259838 3.83734e-08 Final line search alpha, max atom move = 0.5 1.91867e-08 Iterations, force evaluations = 446 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8245 | 2.8245 | 2.8245 | 0.0 | 96.69 Neigh | 0.0084214 | 0.0084214 | 0.0084214 | 0.0 | 0.29 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 0.79 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.02 Other | | 0.06464 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1202820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202820 -2.9770466 -2.9770466 5.4143353 -1.6692251 1.3115479 16.600683 -2.9770466 0 1202900 -2.977156 -2.977156 -0.51503043 -0.13330215 -0.31464806 -1.0971411 -2.977156 0 1203000 -2.9771577 -2.9771577 0.11084496 0.12572792 -0.0028969418 0.20970391 -2.9771577 0 1203100 -2.9771577 -2.9771577 -0.012662741 -0.029751146 -0.0031834457 -0.0050536328 -2.9771577 0 1203200 -2.9771577 -2.9771577 -0.0013675873 -0.0026591495 0.00057636583 -0.0020199783 -2.9771577 0 1203300 -2.9771577 -2.9771577 0.0051398168 0.0011549427 0.0086696837 0.005594824 -2.9771577 0 1203400 -2.9771577 -2.9771577 -4.6451699e-06 -8.0134325e-06 -1.5362576e-06 -4.3858196e-06 -2.9771577 0 1203500 -2.9771577 -2.9771577 2.1435288e-08 -1.6478288e-08 6.2615851e-07 -5.4537436e-07 -2.9771577 0 1203526 -2.9771577 -2.9771577 -3.0652296e-10 -1.7119637e-09 -1.2285109e-09 2.0209057e-09 -2.9771577 0 Loop time of 4.64246 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97704659533 -2.97715770748 -2.97715770748 Force two-norm initial, final = 0.023771 2.62467e-10 Force max component initial, final = 0.0228108 6.51467e-11 Final line search alpha, max atom move = 0.5 3.25734e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4968 | 4.4968 | 4.4968 | 0.0 | 96.86 Neigh | 0.005547 | 0.005547 | 0.005547 | 0.0 | 0.12 Comm | 0.036358 | 0.036358 | 0.036358 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.1029 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203526 -2.9759745 -2.9759745 4.5231442 -1.4173052 1.0770204 13.909717 -2.9759745 0 1203600 -2.9760511 -2.9760511 -0.10342557 -0.008794052 -0.17461903 -0.12686364 -2.9760511 0 1203700 -2.9760522 -2.9760522 0.081696092 0.021387443 0.13857106 0.08512977 -2.9760522 0 1203800 -2.9760522 -2.9760522 0.00086701839 -0.0036013845 0.00084138826 0.0053610514 -2.9760522 0 1203900 -2.9760522 -2.9760522 -0.00032304483 0.0029240287 0.00033500747 -0.0042281707 -2.9760522 0 1204000 -2.9760522 -2.9760522 -0.00072753008 -0.00082379947 -0.00018177616 -0.0011770146 -2.9760522 0 1204100 -2.9760522 -2.9760522 -0.00049755219 -0.00043274689 -0.00072309235 -0.00033681734 -2.9760522 0 1204200 -2.9760522 -2.9760522 -4.4242883e-05 -0.00019283393 -0.00013045277 0.00019055805 -2.9760522 0 1204300 -2.9760522 -2.9760522 1.0457185e-05 -3.0437921e-05 4.4116255e-05 1.7693221e-05 -2.9760522 0 1204400 -2.9760522 -2.9760522 -1.7382579e-05 -2.610733e-05 -2.6904376e-06 -2.3349969e-05 -2.9760522 0 1204500 -2.9760522 -2.9760522 6.358377e-07 -8.3030909e-08 1.5460998e-06 4.4444422e-07 -2.9760522 0 1204554 -2.9760522 -2.9760522 3.3738279e-09 3.5444227e-09 2.3042985e-09 4.2727624e-09 -2.9760522 0 Loop time of 6.84462 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97597450084 -2.97605223075 -2.97605223075 Force two-norm initial, final = 0.0199094 9.04307e-12 Force max component initial, final = 0.0191204 5.8733e-12 Final line search alpha, max atom move = 1 5.8733e-12 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6343 | 6.6343 | 6.6343 | 0.0 | 96.93 Neigh | 0.0040088 | 0.0040088 | 0.0040088 | 0.0 | 0.06 Comm | 0.053159 | 0.053159 | 0.053159 | 0.0 | 0.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.1518 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204554 -2.975132 -2.975132 3.5187071 -1.2282091 0.81149007 10.97284 -2.975132 0 1204600 -2.9751774 -2.9751774 0.34363914 0.010457259 -0.4943583 1.5148185 -2.9751774 0 1204700 -2.9751804 -2.9751804 0.24021238 0.22572952 0.22495929 0.26994832 -2.9751804 0 1204800 -2.9751808 -2.9751808 0.020066961 0.033908316 0.054458932 -0.028166365 -2.9751808 0 1204900 -2.9751809 -2.9751809 -0.011810893 0.004551982 0.0079919674 -0.047976628 -2.9751809 0 1205000 -2.9751809 -2.9751809 0.00069242278 0.0057571418 -0.00056478068 -0.0031150928 -2.9751809 0 1205100 -2.9751809 -2.9751809 -5.4014781e-05 -2.9164238e-05 -1.7759342e-05 -0.00011512076 -2.9751809 0 1205127 -2.9751809 -2.9751809 4.4011385e-05 3.6650043e-05 7.8685817e-05 1.6698294e-05 -2.9751809 0 Loop time of 3.81931 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9751319985 -2.97518086654 -2.97518086654 Force two-norm initial, final = 0.0157144 1.2537e-07 Force max component initial, final = 0.0150882 1.08222e-07 Final line search alpha, max atom move = 1 1.08222e-07 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6997 | 3.6997 | 3.6997 | 0.0 | 96.87 Neigh | 0.0042822 | 0.0042822 | 0.0042822 | 0.0 | 0.11 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 0.78 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08497 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205127 -2.9745183 -2.9745183 2.603723 -0.87916583 0.61497412 8.0753608 -2.9745183 0 1205200 -2.9745443 -2.9745443 -0.020499305 -0.062114948 0.094425067 -0.093808035 -2.9745443 0 1205300 -2.9745447 -2.9745447 0.02283822 0.051453527 0.025788839 -0.0087277065 -2.9745447 0 1205400 -2.9745448 -2.9745448 0.052648168 0.06431386 0.023423107 0.070207537 -2.9745448 0 1205500 -2.9745448 -2.9745448 0.00051911878 0.00082480394 0.0012038383 -0.00047128595 -2.9745448 0 1205600 -2.9745448 -2.9745448 -2.3981973e-05 5.9846234e-05 8.9183851e-05 -0.000220976 -2.9745448 0 1205700 -2.9745448 -2.9745448 -2.7576689e-05 -1.3624202e-05 -2.0739146e-05 -4.8366719e-05 -2.9745448 0 1205800 -2.9745448 -2.9745448 -4.3732742e-06 -4.0086608e-06 -5.2040376e-06 -3.9071243e-06 -2.9745448 0 1205833 -2.9745448 -2.9745448 -1.3898382e-09 -3.0543089e-09 1.7160779e-09 -2.8312837e-09 -2.9745448 0 Loop time of 4.68764 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97451829586 -2.9745447528 -2.9745447528 Force two-norm initial, final = 0.0115553 3.46517e-10 Force max component initial, final = 0.0111069 7.40943e-11 Final line search alpha, max atom move = 0.5 3.70472e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5418 | 4.5418 | 4.5418 | 0.0 | 96.89 Neigh | 0.0045793 | 0.0045793 | 0.0045793 | 0.0 | 0.10 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.78 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1039 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205833 -2.9741311 -2.9741311 1.5965081 -0.61635763 0.3653863 5.0404957 -2.9741311 0 1205900 -2.9741417 -2.9741417 0.16411289 0.22085823 -0.09833559 0.36981604 -2.9741417 0 1206000 -2.9741417 -2.9741417 -0.0066901046 -0.0014745217 -0.023631658 0.0050358656 -2.9741417 0 1206100 -2.9741417 -2.9741417 -2.8813235e-05 -6.3008625e-05 5.2669309e-05 -7.6100388e-05 -2.9741417 0 1206128 -2.9741417 -2.9741417 8.7218789e-05 9.5140621e-06 0.00010327621 0.00014886609 -2.9741417 0 Loop time of 1.98872 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9741311352 -2.97414173607 -2.97414173607 Force two-norm initial, final = 0.00722449 2.78612e-07 Force max component initial, final = 0.00693406 2.0479e-07 Final line search alpha, max atom move = 1 2.0479e-07 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9289 | 1.9289 | 1.9289 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 0.77 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Other | | 0.04411 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206128 -2.9739675 -2.9739675 0.74184956 -0.15795308 0.20220826 2.1812935 -2.9739675 0 1206200 -2.9739694 -2.9739694 -0.051751533 -0.046062438 -0.058501619 -0.050690543 -2.9739694 0 1206300 -2.9739695 -2.9739695 0.00031523999 -0.00097870441 0.012462736 -0.010538312 -2.9739695 0 1206400 -2.9739695 -2.9739695 0.012443722 0.0071677029 0.019359688 0.010803777 -2.9739695 0 1206487 -2.9739695 -2.9739695 -9.6639285e-08 1.2973837e-06 -8.3441742e-07 -7.5288419e-07 -2.9739695 0 Loop time of 2.33515 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97396745409 -2.97396945291 -2.97396945291 Force two-norm initial, final = 0.00311569 3.09421e-08 Force max component initial, final = 0.00300111 7.30218e-09 Final line search alpha, max atom move = 0.5 3.65109e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 0.76 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.02 Other | | 0.0514 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 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 : 1206487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206487 -2.974025 -2.974025 -0.19528521 0.10844968 -0.050120801 -0.6441845 -2.974025 0 1206500 -2.9740252 -2.9740252 -0.021725214 0.046365205 -0.032760282 -0.078780564 -2.9740252 0 1206600 -2.9740252 -2.9740252 0.013411287 -0.017813584 0.044284885 0.013762559 -2.9740252 0 1206700 -2.9740252 -2.9740252 0.00095687641 0.0021039489 7.4435685e-05 0.00069224464 -2.9740252 0 1206800 -2.9740252 -2.9740252 -9.9916042e-05 -0.00040116689 0.00024753223 -0.00014611346 -2.9740252 0 1206900 -2.9740252 -2.9740252 2.1657734e-05 -2.1089762e-05 5.1911846e-06 8.087178e-05 -2.9740252 0 1206932 -2.9740252 -2.9740252 3.88846e-06 4.8905219e-06 6.5856402e-06 1.8921774e-07 -2.9740252 0 Loop time of 3.03845 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 = -2.9740250268 -2.97402521092 -2.97402521092 Force two-norm initial, final = 0.000930442 1.1585e-08 Force max component initial, final = 0.000886344 9.06117e-09 Final line search alpha, max atom move = 1 9.06117e-09 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9471 | 2.9471 | 2.9471 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 0.77 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.02 Other | | 0.06742 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206932 -2.9743053 -2.9743053 -1.1288756 0.36882693 -0.26777374 -3.4876799 -2.9743053 0 1207000 -2.9743102 -2.9743102 -0.16408456 -0.11587228 -0.048230487 -0.32815092 -2.9743102 0 1207100 -2.9743104 -2.9743104 -0.019562461 -0.017569904 -0.012841772 -0.028275706 -2.9743104 0 1207200 -2.9743105 -2.9743105 -0.022451441 -0.017974653 -0.053313758 0.0039340865 -2.9743105 0 1207300 -2.9743105 -2.9743105 0.022098092 0.0024366765 0.025983113 0.037874487 -2.9743105 0 1207400 -2.9743105 -2.9743105 -0.00024129435 -0.00026411695 -0.00074924111 0.00028947501 -2.9743105 0 1207500 -2.9743105 -2.9743105 -2.5108702e-05 0.00013977664 -9.7785306e-05 -0.00011731744 -2.9743105 0 1207600 -2.9743105 -2.9743105 6.0040747e-06 6.6526562e-06 1.0753362e-06 1.0284232e-05 -2.9743105 0 1207638 -2.9743105 -2.9743105 -1.4102832e-10 -3.4843472e-08 2.7445488e-08 6.9748982e-09 -2.9743105 0 Loop time of 4.63924 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97430532908 -2.97431050501 -2.97431050501 Force two-norm initial, final = 0.00498454 5.91798e-10 Force max component initial, final = 0.00479868 1.51927e-10 Final line search alpha, max atom move = 0.5 7.59634e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.499 | 4.499 | 4.499 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 0.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.02 Other | | 0.1034 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207638 -2.9748098 -2.9748098 -1.9492874 0.67187847 -0.44547794 -6.0742628 -2.9748098 0 1207700 -2.9748262 -2.9748262 0.015407459 0.012145509 0.084091306 -0.050014439 -2.9748262 0 1207800 -2.9748263 -2.9748263 6.2993873e-06 0.0015088836 0.0010588913 -0.0025488767 -2.9748263 0 1207900 -2.9748263 -2.9748263 0.00011409445 -0.00029425714 5.0511604e-05 0.00058602888 -2.9748263 0 1208000 -2.9748263 -2.9748263 -3.594816e-06 -9.9779481e-06 -4.4164057e-06 3.6099058e-06 -2.9748263 0 1208100 -2.9748263 -2.9748263 -3.6084207e-06 -4.0961831e-06 -1.07006e-05 3.971521e-06 -2.9748263 0 1208200 -2.9748263 -2.9748263 -1.2305103e-07 -1.1367368e-07 -3.4410237e-07 8.8622971e-08 -2.9748263 0 1208300 -2.9748263 -2.9748263 -6.5067824e-08 -6.0944079e-08 -1.6352978e-07 2.9270382e-08 -2.9748263 0 1208342 -2.9748263 -2.9748263 1.9338153e-09 4.4547936e-09 -9.6477545e-10 2.3114277e-09 -2.9748263 0 Loop time of 4.55876 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97480979413 -2.97482629243 -2.97482629243 Force two-norm initial, final = 0.00869462 9.40942e-12 Force max component initial, final = 0.0083568 6.12772e-12 Final line search alpha, max atom move = 0.5 3.06386e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4178 | 4.4178 | 4.4178 | 0.0 | 96.91 Neigh | 0.0025249 | 0.0025249 | 0.0025249 | 0.0 | 0.06 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 0.78 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.02 Other | | 0.1019 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1208342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208342 -2.9755408 -2.9755408 -2.7643781 0.96486421 -0.6184613 -8.6395373 -2.9755408 0 1208400 -2.9755745 -2.9755745 -0.0058524176 0.1304275 -0.11090467 -0.037080084 -2.9755745 0 1208500 -2.9755749 -2.9755749 -0.015351395 -0.0026945244 0.015962747 -0.059322407 -2.9755749 0 1208600 -2.9755749 -2.9755749 -0.010490774 -0.0098320173 -0.0078133599 -0.013826943 -2.9755749 0 1208700 -2.9755749 -2.9755749 -2.9671066e-06 -1.2008922e-06 -4.0021672e-05 3.2321244e-05 -2.9755749 0 1208800 -2.9755749 -2.9755749 -2.321558e-05 4.3879123e-06 4.5725335e-05 -0.00011975999 -2.9755749 0 1208891 -2.9755749 -2.9755749 -3.5543684e-05 -3.4845737e-05 -8.0595837e-05 8.8105232e-06 -2.9755749 0 Loop time of 3.60171 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97554081079 -2.97557489459 -2.97557489459 Force two-norm initial, final = 0.0123677 1.37977e-07 Force max component initial, final = 0.0118842 1.10842e-07 Final line search alpha, max atom move = 1 1.10842e-07 Iterations, force evaluations = 549 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4912 | 3.4912 | 3.4912 | 0.0 | 96.93 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.05 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 0.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.07998 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1208891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208891 -2.9765014 -2.9765014 -3.6049617 1.1144842 -0.83795015 -11.091419 -2.9765014 0 1208900 -2.9765462 -2.9765462 2.1366588 -2.4311858 6.7345757 2.1065864 -2.9765462 0 1209000 -2.9765585 -2.9765585 0.037416053 0.10039873 0.11005133 -0.098201897 -2.9765585 0 1209100 -2.9765587 -2.9765587 -0.08514457 -0.10295495 -0.1094776 -0.043001158 -2.9765587 0 1209200 -2.9765588 -2.9765588 0.070764096 0.028863226 0.025130763 0.1582983 -2.9765588 0 1209300 -2.9765588 -2.9765588 0.0012597509 0.0031323838 0.0023939837 -0.0017471146 -2.9765588 0 1209400 -2.9765588 -2.9765588 0.00090703191 0.0010569595 0.002174026 -0.00050988981 -2.9765588 0 1209500 -2.9765588 -2.9765588 0.0031899303 0.003391244 0.0026182459 0.0035603009 -2.9765588 0 1209600 -2.9765588 -2.9765588 3.9183481e-05 0.00011809362 0.00033034102 -0.00033088419 -2.9765588 0 1209700 -2.9765588 -2.9765588 1.3319084e-05 0.00011686121 -0.0001635008 8.6596844e-05 -2.9765588 0 1209800 -2.9765588 -2.9765588 5.698574e-06 8.3780307e-05 -1.0112617e-05 -5.6571969e-05 -2.9765588 0 1209900 -2.9765588 -2.9765588 3.2528223e-06 -3.1397951e-05 1.9249337e-05 2.1907081e-05 -2.9765588 0 1209948 -2.9765588 -2.9765588 -5.1545482e-08 5.568635e-06 -5.5210521e-06 -2.0221931e-07 -2.9765588 0 Loop time of 6.98293 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.976501401 -2.97655883112 -2.97655883112 Force two-norm initial, final = 0.0158666 2.72925e-08 Force max component initial, final = 0.0152535 7.65575e-09 Final line search alpha, max atom move = 0.5 3.82787e-09 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.767 | 6.767 | 6.767 | 0.0 | 96.91 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.03 Comm | 0.054281 | 0.054281 | 0.054281 | 0.0 | 0.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Other | | 0.1582 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 1209948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209948 -2.9776903 -2.9776903 -4.3435264 1.2864388 -0.99993809 -13.31708 -2.9776903 0 1210000 -2.9777705 -2.9777705 1.1592668 2.1363614 0.59133928 0.75009961 -2.9777705 0 1210100 -2.9777748 -2.9777748 0.2742445 0.47854903 0.15446254 0.18972193 -2.9777748 0 1210200 -2.9777752 -2.9777752 0.060021536 0.032210497 0.052719277 0.095134835 -2.9777752 0 1210300 -2.9777752 -2.9777752 -0.019064598 -0.019444681 -0.028654681 -0.0090944323 -2.9777752 0 1210400 -2.9777752 -2.9777752 0.0028573227 -0.0010415296 -0.0034023483 0.013015846 -2.9777752 0 1210500 -2.9777752 -2.9777752 8.3833206e-05 -0.00023634489 -0.00012044607 0.00060829058 -2.9777752 0 1210600 -2.9777752 -2.9777752 3.6005116e-07 -3.453941e-06 -5.127815e-06 9.6619094e-06 -2.9777752 0 1210652 -2.9777752 -2.9777752 -3.6419357e-07 1.1158333e-06 -2.8860649e-06 6.7765081e-07 -2.9777752 0 Loop time of 4.64104 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97769034343 -2.97777519694 -2.97777519694 Force two-norm initial, final = 0.0190486 5.89915e-09 Force max component initial, final = 0.018309 3.96666e-09 Final line search alpha, max atom move = 0.5 1.98333e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4984 | 4.4984 | 4.4984 | 0.0 | 96.93 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.036177 | 0.036177 | 0.036177 | 0.0 | 0.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.1038 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 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 : 1210652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210652 -2.9790944 -2.9790944 -5.0125375 1.4581458 -1.1359575 -15.359801 -2.9790944 0 1210700 -2.9792041 -2.9792041 -0.12511432 1.1154693 -0.60636938 -0.8844429 -2.9792041 0 1210800 -2.9792085 -2.9792085 -0.00015592391 -0.016513809 0.0067560924 0.0092899449 -2.9792085 0 1210900 -2.9792085 -2.9792085 -0.023121973 0.0039338959 -0.023672714 -0.049627101 -2.9792085 0 1211000 -2.9792085 -2.9792085 -9.2599677e-06 0.00010881963 -0.00033199819 0.00019539866 -2.9792085 0 1211005 -2.9792085 -2.9792085 -7.4425267e-05 7.5382237e-05 -0.00019747048 -0.00010118756 -2.9792085 0 Loop time of 2.34963 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97909440104 -2.97920853275 -2.97920853275 Force two-norm initial, final = 0.0219609 4.45966e-07 Force max component initial, final = 0.02111 2.71302e-07 Final line search alpha, max atom move = 0.5 1.35651e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2765 | 2.2765 | 2.2765 | 0.0 | 96.89 Neigh | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.07 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Other | | 0.05259 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1211005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211005 -2.9806774 -2.9806774 -5.5207079 1.4645258 -1.3184611 -16.708188 -2.9806774 0 1211100 -2.9808112 -2.9808112 0.038186989 -0.92733392 0.11275739 0.9291375 -2.9808112 0 1211200 -2.9808159 -2.9808159 0.030928015 -0.15657201 0.25826011 -0.008904054 -2.9808159 0 1211300 -2.9808163 -2.9808163 -0.030167416 0.030925489 0.0436668 -0.16509454 -2.9808163 0 1211400 -2.9808163 -2.9808163 0.015307662 0.018739289 0.01190291 0.015280787 -2.9808163 0 1211500 -2.9808164 -2.9808164 -0.001875594 0.0067379965 0.014579081 -0.026943859 -2.9808164 0 1211600 -2.9808164 -2.9808164 -0.0006356913 -0.001267421 -0.00011576166 -0.00052389124 -2.9808164 0 1211700 -2.9808164 -2.9808164 4.1728496e-05 -2.5892175e-05 8.8540583e-05 6.2537082e-05 -2.9808164 0 1211725 -2.9808164 -2.9808164 -2.6551326e-08 -1.6975542e-06 1.2070186e-06 4.1088161e-07 -2.9808164 0 Loop time of 4.69632 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98067736262 -2.9808163627 -2.9808163627 Force two-norm initial, final = 0.0238968 1.52383e-08 Force max component initial, final = 0.0229541 3.18431e-09 Final line search alpha, max atom move = 0.5 1.59216e-09 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.554 | 4.554 | 4.554 | 0.0 | 96.97 Neigh | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.05 Comm | 0.035818 | 0.035818 | 0.035818 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.103 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211725 -2.9823651 -2.9823651 -5.7703384 1.4186071 -1.3652872 -17.364335 -2.9823651 0 1211800 -2.9825042 -2.9825042 -0.60602477 -1.1015304 0.25749033 -0.97403428 -2.9825042 0 1211900 -2.9825146 -2.9825146 -0.068692833 -0.30373052 0.2986612 -0.20100918 -2.9825146 0 1212000 -2.9825162 -2.9825162 -0.025932861 0.16630729 -0.092938179 -0.15116769 -2.9825162 0 1212100 -2.9825167 -2.9825167 -0.0013984056 -0.0010071081 0.0047448971 -0.0079330059 -2.9825167 0 1212200 -2.9825167 -2.9825167 -0.017212936 -0.014387366 0.0020992777 -0.039350719 -2.9825167 0 1212300 -2.9825167 -2.9825167 -0.00010551959 -5.3888156e-05 -0.00012844858 -0.00013422203 -2.9825167 0 1212400 -2.9825167 -2.9825167 -1.0204767e-06 -1.0607586e-06 -1.2026409e-06 -7.9803052e-07 -2.9825167 0 1212429 -2.9825167 -2.9825167 2.5251119e-08 -2.4799004e-07 2.0500382e-07 1.1873957e-07 -2.9825167 0 Loop time of 4.5701 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98236514225 -2.98251667626 -2.98251667626 Force two-norm initial, final = 0.024822 6.07309e-10 Force max component initial, final = 0.0238453 3.40358e-10 Final line search alpha, max atom move = 0.5 1.70179e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4283 | 4.4283 | 4.4283 | 0.0 | 96.90 Neigh | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 0.08 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 0.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.1016 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212429 -2.9840243 -2.9840243 -5.6405142 1.1081019 -1.4790711 -16.550573 -2.9840243 0 1212500 -2.984161 -2.984161 0.98003905 1.1491582 0.87675714 0.91420186 -2.984161 0 1212600 -2.9841639 -2.9841639 -0.032792886 -0.034362263 -0.068154537 0.0041381425 -2.9841639 0 1212700 -2.984164 -2.984164 0.010839017 0.011866479 0.035654418 -0.015003845 -2.984164 0 1212800 -2.984164 -2.984164 -0.0017578756 0.0099399787 -0.013111455 -0.0021021499 -2.984164 0 1212900 -2.984164 -2.984164 0.0014601439 0.00081942158 0.0020289676 0.0015320424 -2.984164 0 1213000 -2.984164 -2.984164 0.00025456837 0.00011801399 0.000665584 -1.9892901e-05 -2.984164 0 1213100 -2.984164 -2.984164 -0.00017744529 -0.00027469869 -0.00029868379 4.1046597e-05 -2.984164 0 1213200 -2.984164 -2.984164 2.0298713e-07 6.8261957e-06 -3.7553708e-05 3.1336474e-05 -2.984164 0 1213226 -2.984164 -2.984164 -1.5974627e-05 4.9032395e-06 2.4167431e-05 -7.6994551e-05 -2.984164 0 Loop time of 5.21613 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98402429734 -2.98416399057 -2.98416399057 Force two-norm initial, final = 0.0236646 1.20422e-07 Force max component initial, final = 0.0227179 1.05693e-07 Final line search alpha, max atom move = 1 1.05693e-07 Iterations, force evaluations = 797 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.057 | 5.057 | 5.057 | 0.0 | 96.95 Neigh | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.03 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.78 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.1156 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213226 -2.9854398 -2.9854398 -4.6496826 0.84112158 -1.1350734 -13.655096 -2.9854398 0 1213300 -2.9855349 -2.9855349 -0.22294812 -0.39094868 -0.078712489 -0.1991832 -2.9855349 0 1213400 -2.9855357 -2.9855357 0.083496363 0.078409813 0.10489732 0.067181952 -2.9855357 0 1213500 -2.9855357 -2.9855357 0.0036065361 -0.0052136889 0.01337004 0.0026632573 -2.9855357 0 1213600 -2.9855357 -2.9855357 -0.00085069639 -0.00086310399 -0.0013246608 -0.0003643244 -2.9855357 0 1213670 -2.9855357 -2.9855357 -0.00012254307 0.00011564208 0.00073668243 -0.0012199537 -2.9855357 0 Loop time of 2.97791 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9854398154 -2.98553571012 -2.98553571012 Force two-norm initial, final = 0.0195239 2.08189e-06 Force max component initial, final = 0.0187358 1.67399e-06 Final line search alpha, max atom move = 1 1.67399e-06 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8866 | 2.8866 | 2.8866 | 0.0 | 96.93 Neigh | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.06 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 0.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.02 Other | | 0.06589 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213670 -2.9863347 -2.9863347 -2.9337592 0.40978114 -0.62948176 -8.5815769 -2.9863347 0 1213700 -2.9863685 -2.9863685 -1.4454333 -2.0091002 -0.97443578 -1.3527641 -2.9863685 0 1213800 -2.9863709 -2.9863709 -0.036031118 0.039358376 -0.0021783489 -0.14527338 -2.9863709 0 1213900 -2.9863709 -2.9863709 -0.00034744821 -1.5383098e-05 0.0073235286 -0.0083504901 -2.9863709 0 1214000 -2.9863709 -2.9863709 0.0028757209 0.002850339 0.00335414 0.0024226838 -2.9863709 0 1214023 -2.9863709 -2.9863709 -2.3952388e-05 4.6467726e-05 9.6274643e-05 -0.00021459953 -2.9863709 0 Loop time of 2.3466 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98633471935 -2.98637091289 -2.98637091289 Force two-norm initial, final = 0.0122423 4.70147e-07 Force max component initial, final = 0.0117707 2.94366e-07 Final line search alpha, max atom move = 0.5 1.47183e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2733 | 2.2733 | 2.2733 | 0.0 | 96.88 Neigh | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.08 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 0.80 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Other | | 0.05228 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214023 -2.9864688 -2.9864688 -0.32246025 -0.046948018 0.07963253 -1.0000653 -2.9864688 0 1214100 -2.9864692 -2.9864692 0.013978388 -0.005292296 -0.030113529 0.077340988 -2.9864692 0 1214200 -2.9864693 -2.9864693 0.0030852597 -0.038047147 0.02008103 0.027221896 -2.9864693 0 1214300 -2.9864693 -2.9864693 0.00070300101 -0.0014768967 0.0014241821 0.0021617176 -2.9864693 0 1214400 -2.9864693 -2.9864693 -3.1458714e-05 5.9533257e-05 0.00066753674 -0.00082144614 -2.9864693 0 1214450 -2.9864693 -2.9864693 -2.0626348e-05 6.7332488e-05 0.00051108179 -0.00064029332 -2.9864693 0 Loop time of 2.87745 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98646876126 -2.98646926161 -2.98646926161 Force two-norm initial, final = 0.0014319 1.24227e-06 Force max component initial, final = 0.00137145 8.78079e-07 Final line search alpha, max atom move = 1 8.78079e-07 Iterations, force evaluations = 427 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7908 | 2.7908 | 2.7908 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.02 Other | | 0.0639 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214450 -2.9857847 -2.9857847 2.4302555 -0.65676585 0.81549644 7.132036 -2.9857847 0 1214500 -2.9858076 -2.9858076 -0.11489365 -0.12817343 0.0076574543 -0.22416497 -2.9858076 0 1214600 -2.9858084 -2.9858084 -0.019613866 -0.043969155 -0.029024735 0.014152293 -2.9858084 0 1214700 -2.9858084 -2.9858084 -0.0092999959 0.0098912943 -0.0068060906 -0.030985192 -2.9858084 0 1214800 -2.9858084 -2.9858084 0.0028323772 0.0025881981 0.0041275217 0.0017814118 -2.9858084 0 1214900 -2.9858084 -2.9858084 -9.2469562e-05 -0.00012005007 6.4856952e-05 -0.00022221557 -2.9858084 0 1215000 -2.9858084 -2.9858084 -5.22961e-05 -5.7014688e-05 -0.00010380822 3.9346093e-06 -2.9858084 0 1215100 -2.9858084 -2.9858084 1.9242282e-05 -1.5993087e-05 2.3284725e-06 7.139146e-05 -2.9858084 0 1215157 -2.9858084 -2.9858084 -1.7535089e-08 -7.6167369e-09 -4.0049599e-08 -4.9389328e-09 -2.9858084 0 Loop time of 4.68089 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98578474926 -2.98580836616 -2.98580836616 Force two-norm initial, final = 0.0102532 1.00981e-09 Force max component initial, final = 0.00978039 2.02341e-10 Final line search alpha, max atom move = 0.5 1.01171e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5383 | 4.5383 | 4.5383 | 0.0 | 96.95 Neigh | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.04 Comm | 0.036202 | 0.036202 | 0.036202 | 0.0 | 0.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.1037 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215157 -2.9844764 -2.9844764 4.7958511 -1.1041277 1.4770375 14.014644 -2.9844764 0 1215200 -2.9845528 -2.9845528 -0.11585831 -1.0168256 -0.08679991 0.75605052 -2.9845528 0 1215300 -2.9845619 -2.9845619 -0.033648765 0.16916071 -0.099528941 -0.17057807 -2.9845619 0 1215400 -2.9845625 -2.9845625 0.030514382 0.019397745 0.0017764793 0.070368922 -2.9845625 0 1215500 -2.9845625 -2.9845625 0.0011879601 0.00026914021 -0.0087923785 0.012087119 -2.9845625 0 1215600 -2.9845625 -2.9845625 0.0010202283 -3.0076754e-05 2.6255425e-05 0.0030645061 -2.9845625 0 1215700 -2.9845625 -2.9845625 9.5057631e-05 3.1961464e-05 5.8347924e-05 0.0001948635 -2.9845625 0 1215800 -2.9845625 -2.9845625 1.3980665e-05 7.4078621e-06 3.3363928e-05 1.1702052e-06 -2.9845625 0 1215863 -2.9845625 -2.9845625 1.7824865e-09 -1.3443876e-06 1.3526538e-06 -2.918753e-09 -2.9845625 0 Loop time of 4.66014 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98447643402 -2.98456254062 -2.98456254062 Force two-norm initial, final = 0.0201064 3.41126e-09 Force max component initial, final = 0.0192217 1.85564e-09 Final line search alpha, max atom move = 0.5 9.27821e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5128 | 4.5128 | 4.5128 | 0.0 | 96.84 Neigh | 0.0067418 | 0.0067418 | 0.0067418 | 0.0 | 0.14 Comm | 0.036554 | 0.036554 | 0.036554 | 0.0 | 0.78 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.1031 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215863 -2.9828511 -2.9828511 6.1148392 -1.6932788 1.7901332 18.247663 -2.9828511 0 1215900 -2.9829809 -2.9829809 -0.021038486 -0.23615359 1.5057449 -1.3327067 -2.9829809 0 1216000 -2.9829902 -2.9829902 -0.11135369 0.38577888 -0.61213701 -0.10770295 -2.9829902 0 1216100 -2.9829915 -2.9829915 0.0064245672 -0.050860593 0.077329324 -0.0071950298 -2.9829915 0 1216200 -2.9829916 -2.9829916 0.011698939 0.038753975 -0.034427488 0.03077033 -2.9829916 0 1216300 -2.9829916 -2.9829916 -0.00088625245 -0.00033091387 0.00053100509 -0.0028588486 -2.9829916 0 1216400 -2.9829916 -2.9829916 -0.00066809172 -0.00042575531 -0.0018707737 0.00029225385 -2.9829916 0 1216500 -2.9829916 -2.9829916 -0.00017345294 -0.00055335901 -9.3035702e-07 3.3930541e-05 -2.9829916 0 1216600 -2.9829916 -2.9829916 1.7994472e-05 3.7176981e-05 1.0851051e-05 5.9553837e-06 -2.9829916 0 1216700 -2.9829916 -2.9829916 7.3691432e-07 2.6825631e-06 1.2626888e-06 -1.734509e-06 -2.9829916 0 1216703 -2.9829916 -2.9829916 -4.8960043e-07 -2.6879751e-08 -5.4040475e-07 -9.0151679e-07 -2.9829916 0 Loop time of 5.52249 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 = -2.98285106994 -2.98299158395 -2.98299158395 Force two-norm initial, final = 0.0261855 1.67005e-09 Force max component initial, final = 0.0250348 1.23674e-09 Final line search alpha, max atom move = 1 1.23674e-09 Iterations, force evaluations = 840 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3523 | 5.3523 | 5.3523 | 0.0 | 96.92 Neigh | 0.0060549 | 0.0060549 | 0.0060549 | 0.0 | 0.11 Comm | 0.042015 | 0.042015 | 0.042015 | 0.0 | 0.76 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.1211 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216703 -2.981165 -2.981165 6.6161397 -1.8486007 1.8262472 19.870773 -2.981165 0 1216800 -2.9813253 -2.9813253 -0.81584612 -0.58498679 -0.4051061 -1.4574455 -2.9813253 0 1216900 -2.9813267 -2.9813267 -0.0205099 -0.043434431 -0.047242611 0.029147341 -2.9813267 0 1217000 -2.9813267 -2.9813267 0.023133321 0.024613665 0.0076545439 0.037131755 -2.9813267 0 1217100 -2.9813267 -2.9813267 0.0068524665 0.0073366746 0.0075687504 0.0056519745 -2.9813267 0 1217200 -2.9813267 -2.9813267 0.010399281 0.010259816 0.017664409 0.0032736185 -2.9813267 0 1217300 -2.9813267 -2.9813267 0.00044788207 0.00082355708 0.0015805082 -0.001060419 -2.9813267 0 1217400 -2.9813267 -2.9813267 0.00020820921 0.0017493067 0.00048132226 -0.0016060013 -2.9813267 0 1217500 -2.9813267 -2.9813267 0.00017423504 0.0010177681 0.00040144729 -0.00089651029 -2.9813267 0 1217593 -2.9813267 -2.9813267 2.5383589e-06 3.9050184e-06 -1.9107118e-06 5.6207701e-06 -2.9813267 0 Loop time of 5.91659 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98116501684 -2.98132672274 -2.98132672274 Force two-norm initial, final = 0.0284866 1.14965e-08 Force max component initial, final = 0.0272719 7.71382e-09 Final line search alpha, max atom move = 0.5 3.85691e-09 Iterations, force evaluations = 890 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7295 | 5.7295 | 5.7295 | 0.0 | 96.84 Neigh | 0.0082934 | 0.0082934 | 0.0082934 | 0.0 | 0.14 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 0.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.02 Other | | 0.1312 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 1217593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217593 -2.9822564 -2.9822564 -3.477266 -0.7221705 0.53871642 -10.248344 -2.9822564 0 1217600 -2.9822912 -2.9822912 0.79553805 0.41781995 1.1784116 0.79038258 -2.9822912 0 1217700 -2.9823073 -2.9823073 0.025305893 0.15676827 0.0058562696 -0.086706864 -2.9823073 0 1217800 -2.9823074 -2.9823074 0.012631176 -0.061548374 0.0082881233 0.091153778 -2.9823074 0 1217900 -2.9823075 -2.9823075 0.005206382 0.0029575381 -0.0083865872 0.021048195 -2.9823075 0 1218000 -2.9823075 -2.9823075 0.0005300283 0.0011681864 0.0014597767 -0.0010378781 -2.9823075 0 1218100 -2.9823075 -2.9823075 -0.0017082372 -0.003226457 -0.0035933166 0.0016950621 -2.9823075 0 1218200 -2.9823075 -2.9823075 1.5265717e-05 3.0855055e-05 2.6589707e-05 -1.1647611e-05 -2.9823075 0 1218299 -2.9823075 -2.9823075 -1.1688162e-08 6.8180233e-07 -7.382354e-07 2.1368589e-08 -2.9823075 0 Loop time of 4.69476 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98225644873 -2.98230746983 -2.98230746983 Force two-norm initial, final = 0.0146229 4.67503e-09 Force max component initial, final = 0.0140714 1.01333e-09 Final line search alpha, max atom move = 0.5 5.06666e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5518 | 4.5518 | 4.5518 | 0.0 | 96.96 Neigh | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.04 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 0.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.1041 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 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 : 1218299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218299 -2.9806061 -2.9806061 6.3256093 -2.0633925 2.1233949 18.916826 -2.9806061 0 1218300 -2.9806139 -2.9806139 -4.0425033 -5.3326715 -4.070476 -2.7243626 -2.9806139 0 1218400 -2.9807494 -2.9807494 0.10269701 0.35687074 0.12141092 -0.17019062 -2.9807494 0 1218500 -2.9807495 -2.9807495 0.0021663264 0.019974064 0.022571685 -0.03604677 -2.9807495 0 1218600 -2.9807495 -2.9807495 -0.011256391 -0.0051333966 -0.0030546596 -0.025581117 -2.9807495 0 1218700 -2.9807495 -2.9807495 0.00026944337 -9.2496556e-05 0.0002998547 0.00060097197 -2.9807495 0 1218800 -2.9807495 -2.9807495 3.100258e-06 4.7528419e-06 -4.357484e-07 4.9836806e-06 -2.9807495 0 1218900 -2.9807495 -2.9807495 1.4320674e-06 1.8377442e-06 1.0541158e-06 1.4043421e-06 -2.9807495 0 1219000 -2.9807495 -2.9807495 6.5205293e-08 1.9955091e-08 1.239469e-07 5.1713891e-08 -2.9807495 0 1219003 -2.9807495 -2.9807495 2.1810617e-08 1.0030143e-07 -8.125778e-08 4.6388196e-08 -2.9807495 0 Loop time of 4.60355 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9806060839 -2.980749546 -2.980749546 Force two-norm initial, final = 0.027184 2.14423e-10 Force max component initial, final = 0.025967 1.37754e-10 Final line search alpha, max atom move = 0.5 6.88772e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4582 | 4.4582 | 4.4582 | 0.0 | 96.84 Neigh | 0.0060811 | 0.0060811 | 0.0060811 | 0.0 | 0.13 Comm | 0.036031 | 0.036031 | 0.036031 | 0.0 | 0.78 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.1023 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219003 -2.979204 -2.979204 5.6776157 -2.0648437 1.8754493 17.222241 -2.979204 0 1219100 -2.9793237 -2.9793237 0.074489232 0.24860399 -0.042831078 0.01769479 -2.9793237 0 1219200 -2.9793249 -2.9793249 0.04866908 0.071562366 -0.027788074 0.10223295 -2.9793249 0 1219300 -2.979325 -2.979325 0.010018922 0.028796282 -0.011982398 0.013242884 -2.979325 0 1219400 -2.979325 -2.979325 -0.0048617987 -0.0038461925 0.0004760445 -0.011215248 -2.979325 0 1219500 -2.979325 -2.979325 -0.0034171091 -0.0026245802 -0.0046699648 -0.0029567822 -2.979325 0 1219600 -2.979325 -2.979325 -0.0017218302 -0.005585215 0.0020883271 -0.0016686026 -2.979325 0 1219700 -2.979325 -2.979325 0.00026859713 -1.8650793e-05 0.00066229879 0.00016214338 -2.979325 0 1219707 -2.979325 -2.979325 1.0247815e-05 4.1037229e-05 -2.5974387e-05 1.5680605e-05 -2.979325 0 Loop time of 4.63638 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97920401696 -2.97932495814 -2.97932495814 Force two-norm initial, final = 0.0247859 1.69084e-07 Force max component initial, final = 0.0236504 5.63805e-08 Final line search alpha, max atom move = 0.5 2.81902e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4906 | 4.4906 | 4.4906 | 0.0 | 96.85 Neigh | 0.0057251 | 0.0057251 | 0.0057251 | 0.0 | 0.12 Comm | 0.036208 | 0.036208 | 0.036208 | 0.0 | 0.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.103 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219707 -2.9780039 -2.9780039 4.9930869 -1.6974836 1.5938599 15.082884 -2.9780039 0 1219800 -2.9780904 -2.9780904 0.16755564 -0.085929754 0.26436505 0.32423164 -2.9780904 0 1219900 -2.9780949 -2.9780949 0.22263432 -0.024807093 0.31624804 0.37646202 -2.9780949 0 1220000 -2.9780957 -2.9780957 0.063451363 0.19164067 0.10355502 -0.1048416 -2.9780957 0 1220100 -2.978096 -2.978096 -0.022303379 0.025631742 -0.038258173 -0.054283708 -2.978096 0 1220200 -2.9780961 -2.9780961 -0.0034154829 -0.005503952 -0.0011222085 -0.0036202883 -2.9780961 0 1220300 -2.9780961 -2.9780961 -0.0047925324 0.0074423042 -0.015440184 -0.006379718 -2.9780961 0 1220400 -2.9780961 -2.9780961 0.00017084651 1.3168774e-05 4.1073045e-05 0.00045829772 -2.9780961 0 1220472 -2.9780961 -2.9780961 8.4286053e-06 -1.8185539e-05 5.7398009e-05 -1.3926654e-05 -2.9780961 0 Loop time of 5.04188 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97800392071 -2.97809605101 -2.97809605101 Force two-norm initial, final = 0.0216696 8.61003e-08 Force max component initial, final = 0.0207203 7.88752e-08 Final line search alpha, max atom move = 1 7.88752e-08 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8836 | 4.8836 | 4.8836 | 0.0 | 96.86 Neigh | 0.0059834 | 0.0059834 | 0.0059834 | 0.0 | 0.12 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.02 Other | | 0.1117 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220472 -2.9770289 -2.9770289 4.1007758 -1.5072942 1.2670306 12.542591 -2.9770289 0 1220500 -2.9770873 -2.9770873 0.070696916 0.030000628 0.075581366 0.10650875 -2.9770873 0 1220600 -2.9770917 -2.9770917 0.028717708 0.051449289 -0.028744896 0.063448732 -2.9770917 0 1220700 -2.9770917 -2.9770917 0.024422853 0.048877126 -0.02203582 0.046427253 -2.9770917 0 1220800 -2.9770917 -2.9770917 0.0052677527 0.0020745974 0.0055532377 0.0081754229 -2.9770917 0 1220900 -2.9770917 -2.9770917 -0.0010605774 -0.0027728003 0.00061680257 -0.0010257344 -2.9770917 0 1221000 -2.9770917 -2.9770917 -0.00032356543 -0.001208887 0.00055480757 -0.00031661689 -2.9770917 0 1221082 -2.9770917 -2.9770917 -0.00016044715 -8.5522536e-05 -0.00023986848 -0.00015595043 -2.9770917 0 Loop time of 3.99062 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 = -2.97702886796 -2.97709169301 -2.97709169301 Force two-norm initial, final = 0.0180083 6.96593e-07 Force max component initial, final = 0.0172365 3.29721e-07 Final line search alpha, max atom move = 1 3.29721e-07 Iterations, force evaluations = 610 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8652 | 3.8652 | 3.8652 | 0.0 | 96.86 Neigh | 0.0038543 | 0.0038543 | 0.0038543 | 0.0 | 0.10 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 0.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.02 Other | | 0.08946 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221082 -2.9762855 -2.9762855 3.1391465 -1.1092953 0.98458239 9.5421523 -2.9762855 0 1221100 -2.9763183 -2.9763183 0.20084043 0.42128131 0.52477672 -0.34353673 -2.9763183 0 1221200 -2.9763226 -2.9763226 0.011978382 0.10147028 -0.0042223341 -0.061312797 -2.9763226 0 1221300 -2.9763227 -2.9763227 0.025221653 0.021666766 0.056271515 -0.0022733226 -2.9763227 0 1221400 -2.9763227 -2.9763227 0.0015810902 0.002259526 0.0020240972 0.00045964743 -2.9763227 0 1221500 -2.9763227 -2.9763227 2.7544057e-05 0.00047895512 -0.00025131935 -0.0001450036 -2.9763227 0 1221600 -2.9763227 -2.9763227 -3.6974445e-05 -0.0002556347 0.00016065213 -1.5940766e-05 -2.9763227 0 1221700 -2.9763227 -2.9763227 3.0671784e-05 0.00010961841 -7.0779715e-05 5.3176661e-05 -2.9763227 0 1221800 -2.9763227 -2.9763227 6.0701511e-06 -4.8599323e-06 2.0052457e-05 3.017928e-06 -2.9763227 0 1221809 -2.9763227 -2.9763227 1.6739463e-08 -1.5591341e-06 1.9215807e-06 -3.1222829e-07 -2.9763227 0 Loop time of 4.90905 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97628551574 -2.97632266686 -2.97632266686 Force two-norm initial, final = 0.0137007 5.63193e-09 Force max component initial, final = 0.0131169 2.642e-09 Final line search alpha, max atom move = 0.5 1.321e-09 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7568 | 4.7568 | 4.7568 | 0.0 | 96.90 Neigh | 0.0041831 | 0.0041831 | 0.0041831 | 0.0 | 0.09 Comm | 0.038132 | 0.038132 | 0.038132 | 0.0 | 0.78 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.109 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221809 -2.9757728 -2.9757728 2.155064 -0.72166723 0.6464345 6.5404248 -2.9757728 0 1221900 -2.9757906 -2.9757906 0.030291859 0.10227563 0.033432509 -0.044832564 -2.9757906 0 1222000 -2.9757907 -2.9757907 0.0078753331 0.007817264 0.0058558131 0.0099529222 -2.9757907 0 1222100 -2.9757907 -2.9757907 5.9146703e-06 -0.00021212631 -1.4241941e-05 0.00024411226 -2.9757907 0 1222165 -2.9757907 -2.9757907 3.6623228e-09 8.08527e-08 -5.5804216e-08 -1.4061515e-08 -2.9757907 0 Loop time of 2.37007 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97577284797 -2.97579066351 -2.97579066351 Force two-norm initial, final = 0.00938284 6.27561e-09 Force max component initial, final = 0.0089927 1.45624e-09 Final line search alpha, max atom move = 0.5 7.2812e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2962 | 2.2962 | 2.2962 | 0.0 | 96.88 Neigh | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.08 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.78 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.05313 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1222165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222165 -2.9754916 -2.9754916 1.1454975 -0.52774501 0.37805006 3.5861874 -2.9754916 0 1222200 -2.9754968 -2.9754968 0.026967006 0.0021872201 -0.018064907 0.096778704 -2.9754968 0 1222300 -2.975497 -2.975497 -0.0027672129 -0.00028044549 -0.0031047705 -0.0049164227 -2.975497 0 1222400 -2.975497 -2.975497 3.7338417e-06 3.7226327e-05 -4.7875274e-05 2.1850471e-05 -2.975497 0 1222500 -2.975497 -2.975497 -4.42916e-07 -4.7065898e-06 1.241117e-05 -9.0333285e-06 -2.975497 0 1222521 -2.975497 -2.975497 3.1478767e-08 1.0544107e-08 1.4861605e-07 -6.4723861e-08 -2.975497 0 Loop time of 2.33608 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97549157291 -2.97549703739 -2.97549703739 Force two-norm initial, final = 0.00517098 1.6016e-09 Force max component initial, final = 0.00493158 2.82406e-10 Final line search alpha, max atom move = 0.5 1.41203e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2661 | 2.2661 | 2.2661 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.77 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.02 Other | | 0.05159 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222521 -2.975438 -2.975438 0.2521939 -0.042057675 0.072627583 0.72601178 -2.975438 0 1222600 -2.9754382 -2.9754382 -0.013429992 -0.021879909 0.016297839 -0.034707907 -2.9754382 0 1222700 -2.9754382 -2.9754382 -0.0038243169 -0.0030864682 0.0050392976 -0.01342578 -2.9754382 0 1222800 -2.9754382 -2.9754382 -0.00038087328 0.00070159664 0.00046787914 -0.0023120956 -2.9754382 0 1222900 -2.9754382 -2.9754382 -0.0011923788 -0.00073304193 -0.00083202224 -0.0020120722 -2.9754382 0 1223000 -2.9754382 -2.9754382 -1.0349271e-05 0.00026933202 0.00023324447 -0.0005336243 -2.9754382 0 1223100 -2.9754382 -2.9754382 1.5413959e-05 1.7290575e-05 1.7708077e-05 1.1243225e-05 -2.9754382 0 1223200 -2.9754382 -2.9754382 1.52246e-06 -4.5530943e-06 -4.8459959e-06 1.396647e-05 -2.9754382 0 1223300 -2.9754382 -2.9754382 -2.3968925e-07 -3.6789974e-07 -1.7376227e-07 -1.7740572e-07 -2.9754382 0 1223400 -2.9754382 -2.9754382 -2.8299567e-09 -5.5345568e-09 -3.5310574e-09 5.7574402e-10 -2.9754382 0 1223478 -2.9754382 -2.9754382 1.1425254e-12 -6.6853251e-11 8.0341944e-12 6.2246633e-11 -2.9754382 0 Loop time of 6.39464 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9754379607 -2.97543818973 -2.97543818973 Force two-norm initial, final = 0.00103785 1.63577e-13 Force max component initial, final = 0.000998468 9.19436e-14 Final line search alpha, max atom move = 0.5 4.59718e-14 Iterations, force evaluations = 957 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2017 | 6.2017 | 6.2017 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049546 | 0.049546 | 0.049546 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.02 Other | | 0.1422 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223478 -2.9756126 -2.9756126 -0.65485733 0.28771354 -0.20025894 -2.0520266 -2.9756126 0 1223500 -2.9756143 -2.9756143 0.12383334 0.15389163 0.27550177 -0.057893373 -2.9756143 0 1223600 -2.9756144 -2.9756144 0.066158064 0.042866211 0.093981095 0.061626886 -2.9756144 0 1223700 -2.9756145 -2.9756145 -0.011142231 -0.017210361 -0.0056428311 -0.010573502 -2.9756145 0 1223800 -2.9756145 -2.9756145 0.0062312334 0.0045260448 0.0090105278 0.0051571276 -2.9756145 0 1223900 -2.9756145 -2.9756145 -0.0029750872 -0.0061413548 -0.005586845 0.0028029383 -2.9756145 0 1224000 -2.9756145 -2.9756145 -4.6986089e-05 -0.00021622611 -0.00023586028 0.00031112812 -2.9756145 0 1224100 -2.9756145 -2.9756145 5.857048e-07 -2.5401735e-06 -4.269834e-06 8.567122e-06 -2.9756145 0 1224182 -2.9756145 -2.9756145 -6.4776504e-07 -2.9633837e-06 -1.7571817e-06 2.7772703e-06 -2.9756145 0 Loop time of 4.63831 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97561257562 -2.97561445526 -2.97561445526 Force two-norm initial, final = 0.00295478 6.98219e-09 Force max component initial, final = 0.00282216 4.07532e-09 Final line search alpha, max atom move = 0.5 2.03766e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4977 | 4.4977 | 4.4977 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035847 | 0.035847 | 0.035847 | 0.0 | 0.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.02 Other | | 0.1039 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224182 -2.9760172 -2.9760172 -1.556909 0.61104854 -0.46859366 -4.8131819 -2.9760172 0 1224200 -2.9760265 -2.9760265 0.062871986 -0.32532324 0.58017261 -0.066233414 -2.9760265 0 1224300 -2.9760274 -2.9760274 0.00068654951 0.015950845 0.00072709383 -0.01461829 -2.9760274 0 1224400 -2.9760274 -2.9760274 -0.00051677313 0.00015629924 -0.00063949756 -0.0010671211 -2.9760274 0 1224500 -2.9760274 -2.9760274 -4.9652347e-06 -3.9219287e-06 -7.733343e-06 -3.2404324e-06 -2.9760274 0 1224600 -2.9760274 -2.9760274 -6.0150975e-07 -8.2879334e-07 -5.1073505e-06 4.1316146e-06 -2.9760274 0 1224700 -2.9760274 -2.9760274 1.5202386e-08 5.1583591e-08 2.3541535e-08 -2.9517967e-08 -2.9760274 0 1224755 -2.9760274 -2.9760274 2.1293297e-10 -3.3035708e-10 1.6392612e-10 8.0522988e-10 -2.9760274 0 Loop time of 3.74069 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97601715082 -2.97602741688 -2.97602741688 Force two-norm initial, final = 0.00691373 1.60221e-12 Force max component initial, final = 0.00661924 1.10738e-12 Final line search alpha, max atom move = 1 1.10738e-12 Iterations, force evaluations = 573 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6274 | 3.6274 | 3.6274 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029162 | 0.029162 | 0.029162 | 0.0 | 0.78 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.08338 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224755 -2.976652 -2.976652 -2.4118672 0.88803516 -0.71987084 -7.4037659 -2.976652 0 1224800 -2.9766754 -2.9766754 -0.26271772 -0.30605208 -0.30888771 -0.17321336 -2.9766754 0 1224900 -2.9766769 -2.9766769 0.023223669 0.040843722 0.045107241 -0.016279955 -2.9766769 0 1225000 -2.976677 -2.976677 -0.010265229 -0.10135115 0.012918733 0.057636729 -2.976677 0 1225100 -2.9766771 -2.9766771 -0.015623862 -0.0073946599 -0.014438372 -0.025038554 -2.9766771 0 1225194 -2.9766771 -2.9766771 5.1540196e-05 0.00021613492 -5.8747425e-05 -2.7669118e-06 -2.9766771 0 Loop time of 2.88715 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 = -2.97665204255 -2.97667705167 -2.97667705167 Force two-norm initial, final = 0.0106309 6.32633e-07 Force max component initial, final = 0.0101807 2.97136e-07 Final line search alpha, max atom move = 1 2.97136e-07 Iterations, force evaluations = 439 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7983 | 2.7983 | 2.7983 | 0.0 | 96.92 Neigh | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.06 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.78 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.01 Other | | 0.06402 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1225194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225194 -2.977518 -2.977518 -3.1771895 1.2152841 -0.91840614 -9.8284464 -2.977518 0 1225200 -2.9775489 -2.9775489 -0.6303803 -0.69733747 -0.81448497 -0.37931846 -2.9775489 0 1225300 -2.9775613 -2.9775613 0.34663198 0.72749674 -0.12161946 0.43401864 -2.9775613 0 1225400 -2.977563 -2.977563 -0.020792323 0.1094281 -0.00080680204 -0.17099826 -2.977563 0 1225500 -2.9775632 -2.9775632 -0.015820365 -0.04767167 0.051893581 -0.051683007 -2.9775632 0 1225600 -2.9775633 -2.9775633 -0.0050799336 -0.0043041231 -0.0016576205 -0.0092780571 -2.9775633 0 1225700 -2.9775633 -2.9775633 -0.0023083288 -0.0038254912 -0.0027815743 -0.00031792097 -2.9775633 0 1225800 -2.9775633 -2.9775633 -5.8530873e-07 -1.3916053e-06 -8.951956e-07 5.3087472e-07 -2.9775633 0 1225900 -2.9775633 -2.9775633 -4.20779e-08 -4.1538776e-08 -4.2340561e-08 -4.2354362e-08 -2.9775633 0 1225918 -2.9775633 -2.9775633 1.7784896e-08 3.0121087e-08 3.2494831e-08 -9.2612289e-09 -2.9775633 0 Loop time of 4.78141 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97751802487 -2.97756325864 -2.97756325864 Force two-norm initial, final = 0.0141192 6.94865e-11 Force max component initial, final = 0.0135122 4.46638e-11 Final line search alpha, max atom move = 0.5 2.23319e-11 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.634 | 4.634 | 4.634 | 0.0 | 96.92 Neigh | 0.0021973 | 0.0021973 | 0.0021973 | 0.0 | 0.05 Comm | 0.037425 | 0.037425 | 0.037425 | 0.0 | 0.78 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.1068 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52047 ave 52047 max 52047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52047 Ave neighs/atom = 448.681 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 : 1225918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225918 -2.9786109 -2.9786109 -4.0865055 1.3175985 -1.227172 -12.349943 -2.9786109 0 1226000 -2.9786778 -2.9786778 0.4688676 1.0774521 0.57923205 -0.25008131 -2.9786778 0 1226100 -2.9786808 -2.9786808 0.11360088 0.23874379 0.182827 -0.080768163 -2.9786808 0 1226200 -2.9786813 -2.9786813 0.15371287 0.1752165 0.20140554 0.08451658 -2.9786813 0 1226300 -2.9786818 -2.9786818 -0.024202178 -0.046971928 -0.0019428109 -0.023691796 -2.9786818 0 1226400 -2.9786818 -2.9786818 0.0062915802 0.010435124 0.0022467724 0.0061928447 -2.9786818 0 1226500 -2.9786818 -2.9786818 0.0023237443 0.0034623384 -0.00043928933 0.0039481836 -2.9786818 0 1226600 -2.9786818 -2.9786818 -2.3197766e-05 -4.4932501e-05 2.9210669e-06 -2.7581863e-05 -2.9786818 0 1226624 -2.9786818 -2.9786818 1.4503597e-08 2.0031806e-07 -2.9537183e-07 1.3856456e-07 -2.9786818 0 Loop time of 4.69489 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97861088546 -2.97868181778 -2.97868181778 Force two-norm initial, final = 0.0177017 1.50049e-08 Force max component initial, final = 0.0169745 3.14088e-09 Final line search alpha, max atom move = 0.5 1.57044e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5511 | 4.5511 | 4.5511 | 0.0 | 96.94 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 1226624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226624 -2.979917 -2.979917 -4.6661882 1.598019 -1.4769467 -14.119637 -2.979917 0 1226700 -2.9800104 -2.9800104 0.5607409 -0.0077380113 0.77821885 0.91174187 -2.9800104 0 1226800 -2.9800136 -2.9800136 -0.020691923 0.031838262 -0.15751769 0.063603661 -2.9800136 0 1226900 -2.9800138 -2.9800138 -0.095464709 -0.054468127 -0.091127288 -0.14079871 -2.9800138 0 1227000 -2.9800138 -2.9800138 -0.015318819 -0.048123917 0.016400254 -0.014232794 -2.9800138 0 1227100 -2.9800139 -2.9800139 0.022485565 0.028347548 -0.0012878168 0.040396965 -2.9800139 0 1227200 -2.9800139 -2.9800139 0.00053849746 0.0011934603 -6.947497e-05 0.00049150702 -2.9800139 0 1227300 -2.9800139 -2.9800139 -1.4291318e-05 -3.1682638e-05 4.0328298e-05 -5.1519614e-05 -2.9800139 0 1227328 -2.9800139 -2.9800139 1.9706793e-06 3.7811351e-06 -3.0932553e-07 2.4402282e-06 -2.9800139 0 Loop time of 4.77031 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97991699443 -2.9800138535 -2.9800138535 Force two-norm initial, final = 0.0202834 8.19602e-09 Force max component initial, final = 0.0194007 5.1931e-09 Final line search alpha, max atom move = 0.5 2.59655e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6253 | 4.6253 | 4.6253 | 0.0 | 96.96 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.04 Comm | 0.0369 | 0.0369 | 0.0369 | 0.0 | 0.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.1055 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 1227328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227328 -2.9813949 -2.9813949 -5.1643654 1.7247854 -1.686558 -15.531323 -2.9813949 0 1227400 -2.9815093 -2.9815093 0.60628106 0.7091772 0.9419756 0.16769039 -2.9815093 0 1227500 -2.9815141 -2.9815141 -0.36953844 -0.20192436 -0.58391866 -0.32277229 -2.9815141 0 1227600 -2.9815146 -2.9815146 -0.028747012 -0.0070315206 -0.087428771 0.0082192567 -2.9815146 0 1227700 -2.9815147 -2.9815147 -0.019305971 0.020078025 -0.04564603 -0.032349908 -2.9815147 0 1227800 -2.9815147 -2.9815147 0.002200911 0.015603724 -0.0073220388 -0.0016789518 -2.9815147 0 1227900 -2.9815147 -2.9815147 0.00028504968 0.00095189487 -0.00040035165 0.00030360583 -2.9815147 0 1227917 -2.9815147 -2.9815147 0.00039595796 0.00064493275 0.0001479244 0.00039501675 -2.9815147 0 Loop time of 3.965 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98139488381 -2.98151469472 -2.98151469472 Force two-norm initial, final = 0.0223214 1.22298e-06 Force max component initial, final = 0.0213326 8.85393e-07 Final line search alpha, max atom move = 1 8.85393e-07 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8418 | 3.8418 | 3.8418 | 0.0 | 96.89 Neigh | 0.0036051 | 0.0036051 | 0.0036051 | 0.0 | 0.09 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 0.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.02 Other | | 0.08802 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227917 -2.9829688 -2.9829688 -5.4485531 1.7380446 -1.8370824 -16.246622 -2.9829688 0 1228000 -2.9830922 -2.9830922 -0.044326021 -0.87446981 -0.4037883 1.14528 -2.9830922 0 1228100 -2.9830987 -2.9830987 0.082616917 0.42530479 -0.2775548 0.10010077 -2.9830987 0 1228200 -2.9830997 -2.9830997 -0.046301987 0.011208467 0.093068723 -0.24318315 -2.9830997 0 1228300 -2.9831001 -2.9831001 0.0043651732 0.01238367 0.0024989319 -0.0017870828 -2.9831001 0 1228400 -2.9831002 -2.9831002 -0.0040114184 0.009838762 0.025704204 -0.047577222 -2.9831002 0 1228500 -2.9831002 -2.9831002 6.0983856e-05 -3.6117312e-05 -3.4215255e-05 0.00025328413 -2.9831002 0 1228600 -2.9831002 -2.9831002 -0.00045682923 1.3263844e-06 -0.00021983917 -0.0011519749 -2.9831002 0 1228623 -2.9831002 -2.9831002 -9.8452795e-07 -1.6266166e-06 -1.3109195e-07 -1.1958753e-06 -2.9831002 0 Loop time of 4.68121 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98296879995 -2.98310015941 -2.98310015941 Force two-norm initial, final = 0.0233422 8.37489e-08 Force max component initial, final = 0.0223063 2.27361e-08 Final line search alpha, max atom move = 0.5 1.13681e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5386 | 4.5386 | 4.5386 | 0.0 | 96.95 Neigh | 0.0035558 | 0.0035558 | 0.0035558 | 0.0 | 0.08 Comm | 0.035252 | 0.035252 | 0.035252 | 0.0 | 0.75 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.02 Other | | 0.1029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228623 -2.9845034 -2.9845034 -5.1611864 1.6947206 -1.9056929 -15.272587 -2.9845034 0 1228700 -2.9846157 -2.9846157 -0.98500126 -0.28829184 -1.3746384 -1.2920735 -2.9846157 0 1228800 -2.9846213 -2.9846213 0.035296948 0.38283395 -0.1960678 -0.080875306 -2.9846213 0 1228900 -2.9846221 -2.9846221 0.086791568 0.22919024 -0.10812236 0.13930683 -2.9846221 0 1229000 -2.9846225 -2.9846225 0.037355342 0.091111173 0.028873375 -0.0079185204 -2.9846225 0 1229100 -2.9846225 -2.9846225 0.0025045896 0.0050462866 0.0023237407 0.00014374144 -2.9846225 0 1229200 -2.9846225 -2.9846225 0.0024612458 0.0025523016 0.0048054939 2.5941813e-05 -2.9846225 0 1229300 -2.9846225 -2.9846225 2.7486124e-05 2.7487239e-05 0.00010656382 -5.1592691e-05 -2.9846225 0 1229400 -2.9846225 -2.9846225 -6.5603662e-07 8.3698577e-06 -1.9577678e-05 9.2397107e-06 -2.9846225 0 1229500 -2.9846225 -2.9846225 -4.4778742e-09 -1.3464133e-08 1.2420772e-09 -1.2115669e-09 -2.9846225 0 1229600 -2.9846225 -2.9846225 8.1072419e-11 -7.2184673e-12 1.2044651e-10 1.2998922e-10 -2.9846225 0 1229617 -2.9846225 -2.9846225 1.0899829e-11 2.8832881e-11 7.1746275e-12 -3.3080224e-12 -2.9846225 0 Loop time of 6.54384 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98450342103 -2.98462249541 -2.98462249541 Force two-norm initial, final = 0.0219982 8.39774e-14 Force max component initial, final = 0.0209605 3.95505e-14 Final line search alpha, max atom move = 0.5 1.97752e-14 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3425 | 6.3425 | 6.3425 | 0.0 | 96.92 Neigh | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 0.05 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 0.78 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.1454 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229617 -2.9857811 -2.9857811 -4.1637132 1.6006589 -1.775676 -12.316122 -2.9857811 0 1229700 -2.9858559 -2.9858559 0.15541029 -0.29414145 0.30370889 0.45666344 -2.9858559 0 1229800 -2.9858591 -2.9858591 -0.14929091 -0.18517828 0.052387395 -0.31508183 -2.9858591 0 1229900 -2.9858593 -2.9858593 0.092563977 0.12779305 0.11893315 0.030965737 -2.9858593 0 1230000 -2.9858594 -2.9858594 -0.016513805 -0.001749019 0.0038678144 -0.051660211 -2.9858594 0 1230100 -2.9858594 -2.9858594 -0.004623181 -0.00081809924 -0.0010822932 -0.01196915 -2.9858594 0 1230197 -2.9858594 -2.9858594 -1.0228777e-05 5.2348283e-05 6.0180892e-05 -0.00014321551 -2.9858594 0 Loop time of 3.83118 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9857810656 -2.98585937594 -2.98585937594 Force two-norm initial, final = 0.0178337 3.40111e-07 Force max component initial, final = 0.0168967 1.96493e-07 Final line search alpha, max atom move = 1 1.96493e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7116 | 3.7116 | 3.7116 | 0.0 | 96.88 Neigh | 0.0042033 | 0.0042033 | 0.0042033 | 0.0 | 0.11 Comm | 0.029862 | 0.029862 | 0.029862 | 0.0 | 0.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.02 Other | | 0.08476 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230197 -2.9865271 -2.9865271 -2.5080763 1.1600239 -1.4356863 -7.2485665 -2.9865271 0 1230200 -2.9865303 -2.9865303 2.3125832 -3.262712 3.4282538 6.7722078 -2.9865303 0 1230300 -2.9865526 -2.9865526 -0.27752027 -0.43540301 -0.30711267 -0.09004513 -2.9865526 0 1230400 -2.9865527 -2.9865527 -0.024267281 -0.012988444 -0.019438135 -0.040375265 -2.9865527 0 1230500 -2.9865527 -2.9865527 0.0026361826 0.0065210577 0.0040388157 -0.0026513256 -2.9865527 0 1230582 -2.9865527 -2.9865527 2.1457864e-05 4.5779535e-05 1.751317e-05 1.0808852e-06 -2.9865527 0 Loop time of 2.65119 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98652710764 -2.98655271654 -2.98655271654 Force two-norm initial, final = 0.0106073 6.87627e-07 Force max component initial, final = 0.00994159 1.40571e-07 Final line search alpha, max atom move = 0.5 7.02853e-08 Iterations, force evaluations = 385 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5701 | 2.5701 | 2.5701 | 0.0 | 96.94 Neigh | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.07 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 0.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Other | | 0.05849 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230582 -2.9865041 -2.9865041 0.18978473 0.82625366 -0.69890256 0.44200308 -2.9865041 0 1230600 -2.9865042 -2.9865042 0.055337949 0.082777531 -0.0075069502 0.090743267 -2.9865042 0 1230700 -2.9865042 -2.9865042 -0.001323174 -0.0018021042 -0.0055984629 0.0034310451 -2.9865042 0 1230800 -2.9865042 -2.9865042 -0.00065527891 -0.00046124233 -0.00051807375 -0.00098652064 -2.9865042 0 1230900 -2.9865042 -2.9865042 3.3578858e-05 0.00013507643 -2.1498322e-05 -1.2841532e-05 -2.9865042 0 1230943 -2.9865042 -2.9865042 -2.2628037e-08 -1.0840464e-07 1.5959702e-07 -1.1907649e-07 -2.9865042 0 Loop time of 2.3618 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98650407109 -2.9865041943 -2.9865041943 Force two-norm initial, final = 0.00161161 7.71786e-09 Force max component initial, final = 0.00113304 1.51633e-09 Final line search alpha, max atom move = 0.5 7.58164e-10 Iterations, force evaluations = 361 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2907 | 2.2907 | 2.2907 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.77 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.02 Other | | 0.05236 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230943 -2.9856636 -2.9856636 3.0500177 0.33456972 0.08556996 8.7299135 -2.9856636 0 1231000 -2.9856966 -2.9856966 -0.52527066 -0.46168177 -0.37033768 -0.74379254 -2.9856966 0 1231100 -2.9856983 -2.9856983 0.043872853 -0.1078488 0.12365574 0.11581161 -2.9856983 0 1231200 -2.9856984 -2.9856984 0.011748229 0.024600684 0.018773709 -0.0081297066 -2.9856984 0 1231300 -2.9856984 -2.9856984 -1.2576608e-05 0.0044413202 -0.0013557885 -0.0031232615 -2.9856984 0 1231400 -2.9856985 -2.9856985 -7.2746759e-05 -2.3301204e-05 -0.00045069005 0.00025575097 -2.9856985 0 1231500 -2.9856985 -2.9856985 -1.2689292e-06 -5.2177312e-05 1.6018752e-05 3.2351773e-05 -2.9856985 0 1231600 -2.9856985 -2.9856985 -9.3338942e-08 -3.4529212e-07 4.5002532e-07 -3.8475003e-07 -2.9856985 0 1231649 -2.9856985 -2.9856985 -7.6513716e-10 -6.8948174e-10 -1.3521267e-09 -2.5380307e-10 -2.9856985 0 Loop time of 4.61576 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98566360067 -2.98569845119 -2.98569845119 Force two-norm initial, final = 0.0124343 4.63429e-11 Force max component initial, final = 0.0119715 1.05932e-11 Final line search alpha, max atom move = 0.5 5.2966e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4735 | 4.4735 | 4.4735 | 0.0 | 96.92 Neigh | 0.0037763 | 0.0037763 | 0.0037763 | 0.0 | 0.08 Comm | 0.035838 | 0.035838 | 0.035838 | 0.0 | 0.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1017 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231649 -2.9842069 -2.9842069 5.3548609 -0.33674246 0.73024165 15.671084 -2.9842069 0 1231700 -2.9843087 -2.9843087 -0.51832461 -0.71211663 -0.22561237 -0.61724484 -2.9843087 0 1231800 -2.984313 -2.984313 0.14847311 0.20769634 0.017780587 0.21994241 -2.984313 0 1231900 -2.9843133 -2.9843133 -0.025436033 -0.032944454 -0.0057973152 -0.03756633 -2.9843133 0 1232000 -2.9843133 -2.9843133 -0.0085120784 -0.0048944714 -0.015013162 -0.0056286021 -2.9843133 0 1232100 -2.9843133 -2.9843133 0.003671048 0.021054904 0.036158825 -0.046200586 -2.9843133 0 1232200 -2.9843133 -2.9843133 0.0036234676 0.0036590879 0.0026710985 0.0045402165 -2.9843133 0 1232300 -2.9843133 -2.9843133 -6.2402878e-05 -0.0002505091 -0.0001812831 0.00024458356 -2.9843133 0 1232353 -2.9843133 -2.9843133 2.9456725e-06 1.9343338e-07 -2.1738178e-06 1.0817402e-05 -2.9843133 0 Loop time of 4.72901 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98420691495 -2.98431329382 -2.98431329382 Force two-norm initial, final = 0.022331 2.50292e-08 Force max component initial, final = 0.0214941 1.48358e-08 Final line search alpha, max atom move = 0.5 7.41792e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5786 | 4.5786 | 4.5786 | 0.0 | 96.82 Neigh | 0.0079551 | 0.0079551 | 0.0079551 | 0.0 | 0.17 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 0.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.02 Other | | 0.1047 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1232353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232353 -2.9824439 -2.9824439 6.739118 -0.96908934 1.2017748 19.984669 -2.9824439 0 1232400 -2.9826061 -2.9826061 -0.2159007 -0.59237402 -1.3248039 1.2694758 -2.9826061 0 1232500 -2.9826097 -2.9826097 -0.016544776 0.0059296226 -0.26316657 0.20760262 -2.9826097 0 1232600 -2.98261 -2.98261 -0.0040496118 -0.036125734 -0.0024797323 0.026456631 -2.98261 0 1232700 -2.98261 -2.98261 -0.014083263 -0.012514976 -0.054114669 0.024379855 -2.98261 0 1232800 -2.98261 -2.98261 -0.0029828195 -0.0040561876 -0.014903888 0.010011618 -2.98261 0 1232900 -2.98261 -2.98261 7.8507124e-06 -1.3615351e-05 8.479062e-05 -4.7623132e-05 -2.98261 0 1233000 -2.98261 -2.98261 4.1608814e-08 -6.0328898e-08 -7.9725013e-08 2.6488035e-07 -2.98261 0 1233071 -2.98261 -2.98261 3.4616127e-09 9.0187032e-09 2.0188189e-08 -1.8822054e-08 -2.98261 0 Loop time of 4.7834 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98244387072 -2.982610012 -2.982610012 Force two-norm initial, final = 0.0285128 8.44469e-11 Force max component initial, final = 0.0274194 2.77085e-11 Final line search alpha, max atom move = 0.5 1.38543e-11 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6321 | 4.6321 | 4.6321 | 0.0 | 96.84 Neigh | 0.00688 | 0.00688 | 0.00688 | 0.0 | 0.14 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 0.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.1062 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233071 -2.9806357 -2.9806357 7.1554543 -1.4023428 1.3478008 21.520905 -2.9806357 0 1233100 -2.9808131 -2.9808131 -2.8401752 -4.0401187 -0.33043382 -4.1499731 -2.9808131 0 1233200 -2.9808233 -2.9808233 0.09134203 0.11946757 0.081851452 0.072707068 -2.9808233 0 1233300 -2.9808234 -2.9808234 0.030318761 0.060814594 0.016638392 0.013503297 -2.9808234 0 1233400 -2.9808234 -2.9808234 0.014417933 0.028768354 0.0097084669 0.0047769785 -2.9808234 0 1233500 -2.9808234 -2.9808234 0.00033710732 -0.0018793306 6.9598726e-05 0.0028210539 -2.9808234 0 1233600 -2.9808234 -2.9808234 0.00066895284 -0.00058741085 0.00047379378 0.0021204756 -2.9808234 0 1233700 -2.9808234 -2.9808234 0.000154891 0.00053401409 0.00093180356 -0.0010011446 -2.9808234 0 1233800 -2.9808234 -2.9808234 -0.00084597127 -0.0008786028 -0.00076216742 -0.00089714358 -2.9808234 0 1233900 -2.9808234 -2.9808234 -9.9567372e-06 -3.2639494e-06 2.7593418e-07 -2.6882196e-05 -2.9808234 0 1234000 -2.9808234 -2.9808234 5.7674126e-08 1.6060295e-07 1.554261e-07 -1.4300668e-07 -2.9808234 0 1234100 -2.9808234 -2.9808234 1.4994854e-08 1.2302598e-08 1.4122362e-08 1.8559603e-08 -2.9808234 0 1234200 -2.9808234 -2.9808234 3.5135643e-10 7.4195467e-10 -3.0394898e-11 3.4250951e-10 -2.9808234 0 1234288 -2.9808234 -2.9808234 8.5913623e-13 -3.3638017e-12 4.7804008e-12 1.1608095e-12 -2.9808234 0 Loop time of 8.05053 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -2.98063571738 -2.98082343771 -2.98082343771 Force two-norm initial, final = 0.0307277 5.10108e-14 Force max component initial, final = 0.0295396 1.36485e-14 Final line search alpha, max atom move = 1 1.36485e-14 Iterations, force evaluations = 1217 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8049 | 7.8049 | 7.8049 | 0.0 | 96.95 Neigh | 0.0064716 | 0.0064716 | 0.0064716 | 0.0 | 0.08 Comm | 0.061238 | 0.061238 | 0.061238 | 0.0 | 0.76 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.02 Other | | 0.1763 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234288 -2.9789352 -2.9789352 7.0843591 -1.4638223 1.3497713 21.367128 -2.9789352 0 1234300 -2.9790792 -2.9790792 -0.16486077 -1.3813651 0.47384132 0.41294145 -2.9790792 0 1234400 -2.9791067 -2.9791067 0.27456463 -0.019543389 0.24151967 0.60171761 -2.9791067 0 1234500 -2.9791102 -2.9791102 0.14713369 0.0001697908 0.14588922 0.29534205 -2.9791102 0 1234600 -2.979112 -2.979112 0.23527366 0.1716259 0.29603133 0.23816376 -2.979112 0 1234700 -2.9791136 -2.9791136 0.029169254 0.079919096 0.09263491 -0.085046243 -2.9791136 0 1234800 -2.9791137 -2.9791137 -0.013221182 -0.01240215 -0.0030832463 -0.024178151 -2.9791137 0 1234900 -2.9791137 -2.9791137 0.0053824502 0.0064496747 0.007951342 0.0017463339 -2.9791137 0 1235000 -2.9791137 -2.9791137 -3.5808431e-05 -0.00044555375 -5.8542736e-05 0.00039667119 -2.9791137 0 1235100 -2.9791137 -2.9791137 0.00019949866 0.00014404532 0.00017465205 0.00027979861 -2.9791137 0 1235200 -2.9791137 -2.9791137 0.00045241701 0.00056534122 0.00040119061 0.00039071921 -2.9791137 0 1235300 -2.9791137 -2.9791137 5.1012295e-05 8.1533772e-05 9.0513537e-05 -1.9010426e-05 -2.9791137 0 1235400 -2.9791137 -2.9791137 7.4022625e-06 -1.0303365e-05 3.180945e-05 7.0070197e-07 -2.9791137 0 1235465 -2.9791137 -2.9791137 -1.0714465e-05 -4.265306e-06 -1.4817326e-05 -1.3060762e-05 -2.9791137 0 Loop time of 7.76902 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97893519926 -2.97911370407 -2.97911370407 Force two-norm initial, final = 0.0304753 2.80516e-08 Force max component initial, final = 0.0293418 2.03557e-08 Final line search alpha, max atom move = 1 2.03557e-08 Iterations, force evaluations = 1177 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5276 | 7.5276 | 7.5276 | 0.0 | 96.89 Neigh | 0.0060639 | 0.0060639 | 0.0060639 | 0.0 | 0.08 Comm | 0.060724 | 0.060724 | 0.060724 | 0.0 | 0.78 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.02 Other | | 0.1731 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235465 -2.9774261 -2.9774261 6.2765911 -1.6639776 1.2000521 19.293699 -2.9774261 0 1235500 -2.9775687 -2.9775687 0.14768114 -1.0604892 0.81721068 0.68632194 -2.9775687 0 1235600 -2.9775739 -2.9775739 -0.0004186438 -0.0086724675 -0.017197969 0.024614506 -2.9775739 0 1235700 -2.9775739 -2.9775739 -0.00041224621 -0.0010319361 4.9640911e-05 -0.00025444343 -2.9775739 0 1235800 -2.9775739 -2.9775739 -0.00012768497 -0.00021112694 -2.0428509e-05 -0.00015149947 -2.9775739 0 1235821 -2.9775739 -2.9775739 1.0436237e-06 1.1779415e-06 7.8621377e-07 1.1667157e-06 -2.9775739 0 Loop time of 2.35892 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97742610241 -2.9775738829 -2.9775738829 Force two-norm initial, final = 0.0275625 3.01065e-08 Force max component initial, final = 0.0265068 5.74021e-09 Final line search alpha, max atom move = 0.5 2.87011e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.281 | 2.281 | 2.281 | 0.0 | 96.70 Neigh | 0.0066636 | 0.0066636 | 0.0066636 | 0.0 | 0.28 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 0.79 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.02 Other | | 0.05206 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235821 -2.9761375 -2.9761375 5.4037012 -1.5920859 1.0606766 16.742513 -2.9761375 0 1235900 -2.9762484 -2.9762484 0.22725437 0.33400543 -0.1299421 0.47769977 -2.9762484 0 1236000 -2.9762492 -2.9762492 0.0057987097 -0.13829177 0.089971464 0.065716438 -2.9762492 0 1236100 -2.9762492 -2.9762492 -0.012297939 0.0030502685 -0.033185889 -0.0067581967 -2.9762492 0 1236200 -2.9762493 -2.9762493 -0.0020227824 0.021036099 -0.0031229133 -0.023981533 -2.9762493 0 1236300 -2.9762493 -2.9762493 0.0057772858 0.01169684 -0.0054325277 0.011067545 -2.9762493 0 1236400 -2.9762493 -2.9762493 -0.00035792647 -0.00015044002 -0.00046578832 -0.00045755108 -2.9762493 0 1236500 -2.9762493 -2.9762493 2.7282477e-06 2.2339359e-06 3.5906536e-06 2.3601537e-06 -2.9762493 0 1236525 -2.9762493 -2.9762493 3.7524717e-07 5.6881306e-07 4.9782349e-07 5.9104968e-08 -2.9762493 0 Loop time of 4.65551 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97613747398 -2.9762492639 -2.9762492639 Force two-norm initial, final = 0.0239328 2.74034e-09 Force max component initial, final = 0.0230117 7.82147e-10 Final line search alpha, max atom move = 0.5 3.91074e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5086 | 4.5086 | 4.5086 | 0.0 | 96.84 Neigh | 0.0061748 | 0.0061748 | 0.0061748 | 0.0 | 0.13 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 0.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.1032 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236525 -2.975079 -2.975079 4.4448475 -1.398524 0.87492091 13.858146 -2.975079 0 1236600 -2.9751557 -2.9751557 -0.14524282 -0.54614714 0.069309913 0.04110876 -2.9751557 0 1236700 -2.9751562 -2.9751562 -0.00039858957 -0.015038034 0.0011588153 0.01268345 -2.9751562 0 1236800 -2.9751562 -2.9751562 0.0020248924 0.012532646 -0.013480805 0.0070228367 -2.9751562 0 1236888 -2.9751562 -2.9751562 4.3762488e-06 -1.6870173e-06 7.6661295e-06 7.1496342e-06 -2.9751562 0 Loop time of 2.38112 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97507902321 -2.97515624992 -2.97515624992 Force two-norm initial, final = 0.0198184 2.25918e-07 Force max component initial, final = 0.0190545 5.57372e-08 Final line search alpha, max atom move = 0.5 2.78686e-08 Iterations, force evaluations = 363 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3051 | 2.3051 | 2.3051 | 0.0 | 96.81 Neigh | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 0.16 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 0.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.02 Other | | 0.05306 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236888 -2.9742506 -2.9742506 3.5016584 -1.1279402 0.6821686 10.950747 -2.9742506 0 1236900 -2.9742893 -2.9742893 0.13240397 -0.73108077 0.85200088 0.2762918 -2.9742893 0 1237000 -2.9742981 -2.9742981 0.24128901 0.23649917 0.017017071 0.47035079 -2.9742981 0 1237100 -2.9742989 -2.9742989 -0.10637144 -0.10872871 -0.046993429 -0.16339217 -2.9742989 0 1237200 -2.974299 -2.974299 0.028669612 0.020217128 0.032690408 0.033101299 -2.974299 0 1237300 -2.974299 -2.974299 -0.0080147687 -0.019040052 0.0099392322 -0.014943487 -2.974299 0 1237400 -2.974299 -2.974299 -0.001733301 -0.002004072 -0.0014329184 -0.0017629125 -2.974299 0 1237500 -2.974299 -2.974299 -0.00047244282 -4.7929594e-05 -0.0012326969 -0.00013670199 -2.974299 0 1237600 -2.974299 -2.974299 8.2393108e-05 -4.3375271e-05 0.00019728301 9.3271582e-05 -2.974299 0 1237693 -2.974299 -2.974299 6.5601226e-07 3.2532334e-05 -9.7649044e-05 6.7084747e-05 -2.974299 0 Loop time of 5.30483 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97425059426 -2.97429896955 -2.97429896955 Force two-norm initial, final = 0.0156551 2.08507e-07 Force max component initial, final = 0.0150618 1.34339e-07 Final line search alpha, max atom move = 0.5 6.71696e-08 Iterations, force evaluations = 805 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1399 | 5.1399 | 5.1399 | 0.0 | 96.89 Neigh | 0.0040131 | 0.0040131 | 0.0040131 | 0.0 | 0.08 Comm | 0.041314 | 0.041314 | 0.041314 | 0.0 | 0.78 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.02 Other | | 0.1185 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237693 -2.9736486 -2.9736486 2.5697421 -0.82803664 0.5066433 8.0306197 -2.9736486 0 1237700 -2.9736665 -2.9736665 -0.34379963 -0.45038984 -0.34018958 -0.24081948 -2.9736665 0 1237800 -2.9736745 -2.9736745 0.089180904 0.12502188 0.19186801 -0.049347179 -2.9736745 0 1237900 -2.9736746 -2.9736746 0.0091677019 0.0025777205 0.01286684 0.012058545 -2.9736746 0 1238000 -2.9736747 -2.9736747 1.8167385e-05 0.00058461204 -0.0036384757 0.0031083658 -2.9736747 0 1238100 -2.9736747 -2.9736747 -0.0009361353 -0.00014300103 -0.00045252718 -0.0022128777 -2.9736747 0 1238200 -2.9736747 -2.9736747 -0.00041585145 -7.034086e-05 -0.00025932749 -0.00091788599 -2.9736747 0 1238300 -2.9736747 -2.9736747 -8.4316818e-05 -6.545964e-05 -9.3661776e-06 -0.00017812464 -2.9736747 0 1238399 -2.9736747 -2.9736747 -4.402347e-09 1.0332918e-07 -2.8541623e-08 -8.7994594e-08 -2.9736747 0 Loop time of 4.5419 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97364862916 -2.9736746537 -2.9736746537 Force two-norm initial, final = 0.0114735 5.59169e-09 Force max component initial, final = 0.0110483 1.09871e-09 Final line search alpha, max atom move = 0.5 5.49357e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4 | 4.4 | 4.4 | 0.0 | 96.88 Neigh | 0.0042987 | 0.0042987 | 0.0042987 | 0.0 | 0.09 Comm | 0.035763 | 0.035763 | 0.035763 | 0.0 | 0.79 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.02 Other | | 0.101 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238399 -2.9732707 -2.9732707 1.568584 -0.58526988 0.29761732 4.9934044 -2.9732707 0 1238400 -2.9732712 -2.9732712 -0.98592274 -1.2854958 -1.0345099 -0.63776252 -2.9732712 0 1238500 -2.973281 -2.973281 0.030663821 0.1401236 0.12500797 -0.17314011 -2.973281 0 1238600 -2.973281 -2.973281 -0.0044538856 -0.0062361826 -0.0055099626 -0.0016155115 -2.973281 0 1238700 -2.973281 -2.973281 0.0047199466 0.0039090176 0.0050315161 0.005219306 -2.973281 0 1238800 -2.973281 -2.973281 -0.00020161446 -0.0010091595 -0.00039095216 0.00079526831 -2.973281 0 1238900 -2.973281 -2.973281 1.1797236e-05 -4.8518551e-06 2.3091179e-05 1.7152383e-05 -2.973281 0 1238997 -2.973281 -2.973281 4.7538961e-07 7.6697994e-07 3.8415214e-09 6.5534736e-07 -2.973281 0 Loop time of 4.02512 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 = -2.97327066317 -2.97328101781 -2.97328101781 Force two-norm initial, final = 0.0071464 1.40192e-09 Force max component initial, final = 0.00687111 1.05554e-09 Final line search alpha, max atom move = 1 1.05554e-09 Iterations, force evaluations = 598 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9035 | 3.9035 | 3.9035 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031028 | 0.031028 | 0.031028 | 0.0 | 0.77 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.02 Other | | 0.08984 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238997 -2.9731119 -2.9731119 0.72463091 -0.14278803 0.17239622 2.1442846 -2.9731119 0 1239000 -2.9731126 -2.9731126 1.1421381 1.0491847 -0.51417808 2.8914077 -2.9731126 0 1239100 -2.9731138 -2.9731138 0.04092712 0.095661092 -0.061252462 0.08837273 -2.9731138 0 1239200 -2.9731138 -2.9731138 0.011711353 0.011583266 0.0037493828 0.01980141 -2.9731138 0 1239300 -2.9731138 -2.9731138 -0.00099658826 -0.0045053499 0.0035333321 -0.002017747 -2.9731138 0 1239400 -2.9731138 -2.9731138 -0.00025776734 -0.0011272307 -0.00042862871 0.00078255742 -2.9731138 0 1239500 -2.9731138 -2.9731138 -0.00020812616 -0.00032261895 -0.00010351588 -0.00019824366 -2.9731138 0 1239600 -2.9731138 -2.9731138 -0.00024457123 -3.1815387e-05 -0.00035619632 -0.00034570198 -2.9731138 0 1239682 -2.9731138 -2.9731138 -0.00012605099 -8.2091494e-05 -5.5918401e-05 -0.00024014307 -2.9731138 0 Loop time of 4.51199 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97311192317 -2.97311384534 -2.97311384534 Force two-norm initial, final = 0.00305818 3.6114e-07 Force max component initial, final = 0.00295098 3.30487e-07 Final line search alpha, max atom move = 1 3.30487e-07 Iterations, force evaluations = 685 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3776 | 4.3776 | 4.3776 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 0.76 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.0992 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239682 -2.9731707 -2.9731707 -0.18363803 0.15578039 -0.04119515 -0.66549933 -2.9731707 0 1239700 -2.9731709 -2.9731709 0.080430159 0.040560781 0.040260558 0.16046914 -2.9731709 0 1239800 -2.9731709 -2.9731709 0.0010246909 0.0014333468 9.2976086e-05 0.0015477497 -2.9731709 0 1239864 -2.9731709 -2.9731709 -8.9479524e-05 -0.0005024916 0.00048502536 -0.00025097233 -2.9731709 0 Loop time of 1.24638 on 1 procs for 182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97317072756 -2.97317092323 -2.97317092323 Force two-norm initial, final = 0.000971589 1.27767e-06 Force max component initial, final = 0.000915916 6.91557e-07 Final line search alpha, max atom move = 1 6.91557e-07 Iterations, force evaluations = 182 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095272 | 0.0095272 | 0.0095272 | 0.0 | 0.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Other | | 0.02776 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239864 -2.9734484 -2.9734484 -1.1430059 0.30317746 -0.22735657 -3.5048387 -2.9734484 0 1239900 -2.9734532 -2.9734532 -0.0662335 -0.072732375 -0.0056054986 -0.12036263 -2.9734532 0 1240000 -2.9734535 -2.9734535 -0.041633439 -0.0081415462 -0.053015663 -0.063743107 -2.9734535 0 1240100 -2.9734536 -2.9734536 -0.031483775 -0.046274863 0.0013475075 -0.049523968 -2.9734536 0 1240200 -2.9734536 -2.9734536 -0.0043054024 0.0046343949 -0.011137793 -0.0064128095 -2.9734536 0 1240251 -2.9734536 -2.9734536 0.00056722003 0.00052872132 0.00065273286 0.00052020591 -2.9734536 0 Loop time of 2.611 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97344837067 -2.97345357486 -2.97345357486 Force two-norm initial, final = 0.00499597 1.43576e-06 Force max component initial, final = 0.00482358 8.98256e-07 Final line search alpha, max atom move = 1 8.98256e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5322 | 2.5322 | 2.5322 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 0.77 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.02 Other | | 0.05807 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240251 -2.9739466 -2.9739466 -1.9179008 0.66954863 -0.34687518 -6.0763759 -2.9739466 0 1240300 -2.9739622 -2.9739622 -0.19288006 -0.34418374 -0.018068432 -0.21638802 -2.9739622 0 1240400 -2.973963 -2.973963 -0.064751355 -0.014331826 -0.06203836 -0.11788388 -2.973963 0 1240500 -2.973963 -2.973963 -0.056710991 -0.068539515 -0.060534772 -0.041058687 -2.973963 0 1240600 -2.9739631 -2.9739631 0.0026076456 0.01779925 -0.0066441363 -0.0033321769 -2.9739631 0 1240700 -2.9739631 -2.9739631 -0.007667328 -0.010399884 -0.0082144888 -0.0043876114 -2.9739631 0 1240800 -2.9739631 -2.9739631 -0.00023718862 -0.00023428203 -0.00028278339 -0.00019450045 -2.9739631 0 1240900 -2.9739631 -2.9739631 -0.00010878508 -0.00012442984 -0.00012814928 -7.3776124e-05 -2.9739631 0 1240957 -2.9739631 -2.9739631 -1.486351e-09 -3.1348072e-07 2.2211151e-07 8.6910157e-08 -2.9739631 0 Loop time of 4.66413 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.973946611 -2.97396305624 -2.97396305624 Force two-norm initial, final = 0.00868769 4.13761e-09 Force max component initial, final = 0.00836192 8.8814e-10 Final line search alpha, max atom move = 0.5 4.4407e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5203 | 4.5203 | 4.5203 | 0.0 | 96.92 Neigh | 0.0025489 | 0.0025489 | 0.0025489 | 0.0 | 0.05 Comm | 0.036359 | 0.036359 | 0.036359 | 0.0 | 0.78 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.104 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1240957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240957 -2.974669 -2.974669 -2.7658268 0.88431986 -0.52814624 -8.6536541 -2.974669 0 1241000 -2.9747017 -2.9747017 -0.64122957 -1.3657153 -0.24793022 -0.31004314 -2.9747017 0 1241100 -2.9747029 -2.9747029 -0.018581937 -0.13939861 -0.055493689 0.13914649 -2.9747029 0 1241200 -2.974703 -2.974703 0.022511656 0.015440197 0.021827285 0.030267485 -2.974703 0 1241300 -2.974703 -2.974703 0.0031169583 -0.0042361457 0.020630272 -0.0070432516 -2.974703 0 1241400 -2.974703 -2.974703 0.0014598005 0.0049900579 0.00017051451 -0.0007811708 -2.974703 0 1241500 -2.974703 -2.974703 0.00019968957 0.00067413283 -8.4010978e-05 8.9468476e-06 -2.974703 0 1241600 -2.974703 -2.974703 1.899347e-05 3.6522895e-05 2.9193593e-05 -8.7360772e-06 -2.974703 0 1241663 -2.974703 -2.974703 -1.685244e-08 -2.8711767e-07 -2.9809464e-09 2.395413e-07 -2.974703 0 Loop time of 4.78869 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97466897923 -2.97470303037 -2.97470303037 Force two-norm initial, final = 0.0123667 2.02158e-08 Force max component initial, final = 0.0119067 3.96188e-09 Final line search alpha, max atom move = 0.5 1.98094e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6424 | 4.6424 | 4.6424 | 0.0 | 96.95 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.04 Comm | 0.03704 | 0.03704 | 0.03704 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.1065 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1241663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241663 -2.9756195 -2.9756195 -3.5901063 1.0433026 -0.68900177 -11.12462 -2.9756195 0 1241700 -2.9756747 -2.9756747 -0.074986282 0.028812713 -0.066141498 -0.18763006 -2.9756747 0 1241800 -2.975677 -2.975677 0.061404598 0.09964371 -0.019065074 0.10363516 -2.975677 0 1241900 -2.975677 -2.975677 -0.028808044 0.0094769037 -0.033369995 -0.06253104 -2.975677 0 1242000 -2.975677 -2.975677 0.0045563039 0.0027073578 0.0014474842 0.0095140696 -2.975677 0 1242100 -2.975677 -2.975677 -0.00010643154 -3.6454879e-05 -4.9896491e-05 -0.00023294325 -2.975677 0 1242200 -2.975677 -2.975677 -2.051662e-06 -6.542204e-06 3.7693389e-07 1.0284204e-08 -2.975677 0 1242300 -2.975677 -2.975677 -1.2393896e-07 2.0994667e-08 -3.2500526e-07 -6.7806292e-08 -2.975677 0 1242366 -2.975677 -2.975677 8.5653381e-11 2.0414421e-10 2.2176341e-10 -1.6894748e-10 -2.975677 0 Loop time of 4.75065 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 = -2.97561953754 -2.97567703052 -2.97567703052 Force two-norm initial, final = 0.0158886 9.53359e-13 Force max component initial, final = 0.0153031 3.04979e-13 Final line search alpha, max atom move = 1 3.04979e-13 Iterations, force evaluations = 703 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6052 | 4.6052 | 4.6052 | 0.0 | 96.94 Neigh | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.04 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.02 Other | | 0.106 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1242366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242366 -2.9768003 -2.9768003 -4.3420786 1.2405328 -0.83470253 -13.432066 -2.9768003 0 1242400 -2.9768812 -2.9768812 -0.15610214 -0.31380498 -0.34204259 0.18754115 -2.9768812 0 1242500 -2.976886 -2.976886 -0.030724062 -0.055791867 -0.049861023 0.013480702 -2.976886 0 1242600 -2.976886 -2.976886 -0.027935075 -0.023941456 -0.024905241 -0.034958526 -2.976886 0 1242700 -2.9768861 -2.9768861 -0.0018636344 -0.00023723907 -0.00074936437 -0.0046042999 -2.9768861 0 1242800 -2.9768861 -2.9768861 -1.2244158e-06 -8.9296867e-06 9.0120406e-06 -3.7556012e-06 -2.9768861 0 1242900 -2.9768861 -2.9768861 -6.2852475e-08 3.0426531e-07 -6.4001668e-07 1.4719394e-07 -2.9768861 0 1243000 -2.9768861 -2.9768861 -1.9988145e-09 -5.9446319e-09 8.9093541e-09 -8.9611656e-09 -2.9768861 0 1243027 -2.9768861 -2.9768861 3.2133201e-09 -1.8349336e-10 5.1410393e-09 4.6824143e-09 -2.9768861 0 Loop time of 4.35997 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97680027087 -2.97688605446 -2.97688605446 Force two-norm initial, final = 0.0191852 1.00006e-11 Force max component initial, final = 0.0184719 7.06775e-12 Final line search alpha, max atom move = 1 7.06775e-12 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2257 | 4.2257 | 4.2257 | 0.0 | 96.92 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.04 Comm | 0.034055 | 0.034055 | 0.034055 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.02 Other | | 0.09756 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 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 : 1243027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243027 -2.9782046 -2.9782046 -5.0274431 1.2822963 -0.93175615 -15.432869 -2.9782046 0 1243100 -2.9783182 -2.9783182 -0.79775071 -0.38183761 -0.49325025 -1.5181643 -2.9783182 0 1243200 -2.9783209 -2.9783209 -0.0028459854 -0.025560842 -0.079014503 0.096037389 -2.9783209 0 1243300 -2.978321 -2.978321 0.033073663 0.014073642 0.082999086 0.0021482612 -2.978321 0 1243400 -2.978321 -2.978321 0.010369541 0.0052847861 0.0057881158 0.020035722 -2.978321 0 1243500 -2.978321 -2.978321 0.002279746 -0.011424474 0.001935922 0.01632779 -2.978321 0 1243600 -2.978321 -2.978321 -2.0420488e-05 -8.4087283e-05 -2.2897138e-05 4.5722956e-05 -2.978321 0 1243700 -2.978321 -2.978321 -1.2765262e-06 -5.6534514e-06 7.1706247e-07 1.1068103e-06 -2.978321 0 1243731 -2.978321 -2.978321 -1.5369085e-08 -1.7074353e-07 1.0265538e-07 2.1980895e-08 -2.978321 0 Loop time of 4.51882 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97820459564 -2.97832101203 -2.97832101203 Force two-norm initial, final = 0.0220334 9.52548e-10 Force max component initial, final = 0.0212158 2.34612e-10 Final line search alpha, max atom move = 0.5 1.17306e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3789 | 4.3789 | 4.3789 | 0.0 | 96.90 Neigh | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.06 Comm | 0.035713 | 0.035713 | 0.035713 | 0.0 | 0.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.02 Other | | 0.1007 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 1243731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243731 -2.979807 -2.979807 -5.5313855 1.3985479 -0.98841808 -17.004286 -2.979807 0 1243800 -2.9799465 -2.9799465 -1.0137843 -0.95285052 -1.4726499 -0.61585251 -2.9799465 0 1243900 -2.9799513 -2.9799513 0.082831023 0.38343313 -0.12690636 -0.0080336955 -2.9799513 0 1244000 -2.9799516 -2.9799516 0.069833213 0.028450416 0.14427975 0.036769472 -2.9799516 0 1244100 -2.9799516 -2.9799516 0.00040822197 -0.0060608127 0.0092633765 -0.0019778979 -2.9799516 0 1244200 -2.9799517 -2.9799517 0.0028894234 0.0405851 -0.0038770541 -0.028039776 -2.9799517 0 1244300 -2.9799517 -2.9799517 -5.4187438e-05 7.4905949e-05 -0.00015311079 -8.4357475e-05 -2.9799517 0 1244400 -2.9799517 -2.9799517 -0.00014011025 -9.3604213e-05 -0.00019370574 -0.00013302079 -2.9799517 0 1244500 -2.9799517 -2.9799517 6.8008084e-07 -5.2683179e-07 9.536675e-07 1.6134068e-06 -2.9799517 0 1244600 -2.9799517 -2.9799517 2.0342851e-08 4.7514853e-08 -1.1344094e-09 1.4648111e-08 -2.9799517 0 1244605 -2.9799517 -2.9799517 -5.3978459e-09 -1.0459021e-09 -1.6680587e-08 1.5329517e-09 -2.9799517 0 Loop time of 5.86141 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9798070149 -2.97995166134 -2.97995166134 Force two-norm initial, final = 0.0242817 3.40223e-11 Force max component initial, final = 0.0233665 2.29128e-11 Final line search alpha, max atom move = 1 2.29128e-11 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6852 | 5.6852 | 5.6852 | 0.0 | 96.99 Neigh | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.03 Comm | 0.044547 | 0.044547 | 0.044547 | 0.0 | 0.76 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.02 Other | | 0.1288 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1244605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244605 -2.9815491 -2.9815491 -6.0068163 1.2130755 -1.1372463 -18.096278 -2.9815491 0 1244700 -2.9817081 -2.9817081 -0.84711007 -1.0923373 -0.37966202 -1.0693308 -2.9817081 0 1244800 -2.9817124 -2.9817124 -0.017517066 -0.015752491 0.16050332 -0.19730203 -2.9817124 0 1244900 -2.9817131 -2.9817131 0.1980896 0.35811683 0.057521805 0.17863017 -2.9817131 0 1245000 -2.9817133 -2.9817133 -0.028512511 -0.020554924 -0.020883991 -0.044098619 -2.9817133 0 1245100 -2.9817133 -2.9817133 0.012852417 0.01950794 0.02091501 -0.0018656984 -2.9817133 0 1245200 -2.9817134 -2.9817134 0.0082476448 0.000663423 0.0019849692 0.022094542 -2.9817134 0 1245300 -2.9817134 -2.9817134 -0.0024660808 -0.0038163565 -0.0036133499 3.1463846e-05 -2.9817134 0 1245400 -2.9817134 -2.9817134 9.1934272e-05 -0.00025182384 0.00036227192 0.00016535473 -2.9817134 0 1245500 -2.9817134 -2.9817134 1.4686279e-05 2.9608377e-05 3.1069724e-05 -1.6619265e-05 -2.9817134 0 1245600 -2.9817134 -2.9817134 4.548982e-07 8.5990085e-07 1.5410667e-07 3.5068709e-07 -2.9817134 0 1245659 -2.9817134 -2.9817134 1.8702884e-07 2.3764386e-07 8.7307868e-08 2.361348e-07 -2.9817134 0 Loop time of 7.04749 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98154913228 -2.98171335687 -2.98171335687 Force two-norm initial, final = 0.0258112 4.77925e-10 Force max component initial, final = 0.0248561 3.26226e-10 Final line search alpha, max atom move = 1 3.26226e-10 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8331 | 6.8331 | 6.8331 | 0.0 | 96.96 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.02 Comm | 0.054547 | 0.054547 | 0.054547 | 0.0 | 0.77 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.02 Other | | 0.1567 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245659 -2.9833198 -2.9833198 -5.9505588 0.92029442 -1.0831408 -17.68883 -2.9833198 0 1245700 -2.9834721 -2.9834721 -0.86290521 -1.0259699 -2.6910773 1.1283316 -2.9834721 0 1245800 -2.9834805 -2.9834805 0.27281585 0.27698386 0.27219806 0.26926562 -2.9834805 0 1245900 -2.9834807 -2.9834807 -0.018752704 -0.031027918 -0.032459153 0.0072289578 -2.9834807 0 1246000 -2.9834807 -2.9834807 0.0023745372 0.023730249 0.014125697 -0.030732334 -2.9834807 0 1246100 -2.9834807 -2.9834807 -0.011463881 -0.0025255585 -0.016286448 -0.015579636 -2.9834807 0 1246200 -2.9834807 -2.9834807 -0.00068755089 -0.0024662942 0.0013034268 -0.00089978531 -2.9834807 0 1246300 -2.9834807 -2.9834807 0.00010235404 4.9143631e-05 0.00013661709 0.00012130141 -2.9834807 0 1246392 -2.9834807 -2.9834807 -1.1404619e-07 1.0085299e-06 5.5654171e-07 -1.9072102e-06 -2.9834807 0 Loop time of 4.88901 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98331983476 -2.98348073086 -2.98348073086 Force two-norm initial, final = 0.0252261 4.83432e-09 Force max component initial, final = 0.0242852 2.6186e-09 Final line search alpha, max atom move = 0.5 1.3093e-09 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7389 | 4.7389 | 4.7389 | 0.0 | 96.93 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.04 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.109 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246392 -2.9849299 -2.9849299 -5.2935174 0.55267278 -0.82648997 -15.606735 -2.9849299 0 1246400 -2.9850175 -2.9850175 -3.3830544 1.532048 -3.3500253 -8.331186 -2.9850175 0 1246500 -2.9850557 -2.9850557 0.072561913 0.3664375 0.034373918 -0.18312568 -2.9850557 0 1246600 -2.9850558 -2.9850558 -0.001076074 0.024537813 -0.020957485 -0.0068085498 -2.9850558 0 1246700 -2.9850558 -2.9850558 0.00025133623 -0.00019139108 -0.00059432774 0.0015397275 -2.9850558 0 1246800 -2.9850558 -2.9850558 1.9213473e-05 5.2834223e-06 7.8759576e-06 4.4481041e-05 -2.9850558 0 1246896 -2.9850558 -2.9850558 -5.8096042e-05 -6.3239325e-05 -7.0602488e-05 -4.0446313e-05 -2.9850558 0 Loop time of 3.37499 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.984929911 -2.98505576488 -2.98505576488 Force two-norm initial, final = 0.0222419 1.42038e-07 Force max component initial, final = 0.0214171 9.68566e-08 Final line search alpha, max atom move = 1 9.68566e-08 Iterations, force evaluations = 504 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2709 | 3.2709 | 3.2709 | 0.0 | 96.92 Neigh | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.06 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.77 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.02 Other | | 0.07517 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246896 -2.9861157 -2.9861157 -3.8615084 0.050387013 -0.36728884 -11.267623 -2.9861157 0 1246900 -2.9861563 -2.9861563 -7.3178923 -10.742108 -5.6982483 -5.51332 -2.9861563 0 1247000 -2.9861791 -2.9861791 0.21616164 0.33543204 -0.30400264 0.61705551 -2.9861791 0 1247100 -2.9861802 -2.9861802 0.048330218 0.021568856 0.11741564 0.0060061587 -2.9861802 0 1247200 -2.9861802 -2.9861802 -0.029940395 -0.0061828315 -0.015265604 -0.068372748 -2.9861802 0 1247300 -2.9861802 -2.9861802 0.0037444728 0.0021535911 0.0039385082 0.005141319 -2.9861802 0 1247400 -2.9861802 -2.9861802 0.00020549064 0.00017456726 0.00030000917 0.0001418955 -2.9861802 0 1247500 -2.9861802 -2.9861802 -1.3357109e-07 3.3681713e-06 2.0673758e-05 -2.4442643e-05 -2.9861802 0 1247600 -2.9861802 -2.9861802 -1.9888108e-08 5.912336e-08 7.2452753e-09 -1.2603296e-07 -2.9861802 0 Loop time of 4.76599 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98611566226 -2.98618021801 -2.98618021801 Force two-norm initial, final = 0.0160371 2.4579e-10 Force max component initial, final = 0.0154567 1.72901e-10 Final line search alpha, max atom move = 0.5 8.64505e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6203 | 4.6203 | 4.6203 | 0.0 | 96.94 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.05 Comm | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.1056 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247600 -2.9866086 -2.9866086 -1.5587627 -0.53115886 0.29920422 -4.4443334 -2.9866086 0 1247700 -2.9866182 -2.9866182 -0.067386736 -0.017960627 -0.12130721 -0.062892368 -2.9866182 0 1247800 -2.9866184 -2.9866184 0.0045882291 0.020417621 -0.0071679086 0.00051497468 -2.9866184 0 1247900 -2.9866184 -2.9866184 0.0030984456 0.00095656633 -0.0054830957 0.013821866 -2.9866184 0 1248000 -2.9866184 -2.9866184 0.00083785816 0.0018529486 0.0016202136 -0.00095958772 -2.9866184 0 1248100 -2.9866184 -2.9866184 0.00030636825 0.00021957736 0.00085620333 -0.00015667594 -2.9866184 0 1248200 -2.9866184 -2.9866184 -8.7868674e-05 -0.00016966129 -6.6845143e-05 -2.7099587e-05 -2.9866184 0 1248220 -2.9866184 -2.9866184 -9.0662317e-06 5.7717383e-05 3.5246678e-05 -0.00012016276 -2.9866184 0 Loop time of 4.00389 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 = -2.98660858493 -2.98661837005 -2.98661837005 Force two-norm initial, final = 0.00638231 2.9755e-07 Force max component initial, final = 0.00609505 1.64798e-07 Final line search alpha, max atom move = 1 1.64798e-07 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8823 | 3.8823 | 3.8823 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 0.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Other | | 0.08964 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248220 -2.9862732 -2.9862732 1.220933 -1.0715455 1.1102733 3.6240712 -2.9862732 0 1248300 -2.9862794 -2.9862794 0.031242666 -0.021308567 0.14028611 -0.02524954 -2.9862794 0 1248400 -2.9862795 -2.9862795 -0.016051468 -0.024369801 -0.025340124 0.0015555197 -2.9862795 0 1248500 -2.9862795 -2.9862795 0.00926644 0.0150986 0.0047927559 0.007907964 -2.9862795 0 1248600 -2.9862795 -2.9862795 0.0032263089 -0.003418794 0.0035252241 0.0095724966 -2.9862795 0 1248700 -2.9862795 -2.9862795 -0.0013387142 0.00080559457 -0.0044590178 -0.00036271948 -2.9862795 0 1248737 -2.9862795 -2.9862795 0.00031286564 0.00071509953 -0.00012059728 0.00034409468 -2.9862795 0 Loop time of 3.45989 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98627316731 -2.98627945619 -2.98627945619 Force two-norm initial, final = 0.00557549 1.10323e-06 Force max component initial, final = 0.00496963 9.80752e-07 Final line search alpha, max atom move = 1 9.80752e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3557 | 3.3557 | 3.3557 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 0.77 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.01 Other | | 0.07684 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248737 -2.9852259 -2.9852259 3.8498607 -1.4881778 1.8109865 11.226773 -2.9852259 0 1248800 -2.98528 -2.98528 -0.075862139 0.016871376 0.18754887 -0.43200666 -2.98528 0 1248900 -2.9852812 -2.9852812 -0.00014145302 0.0066101901 0.0027552397 -0.0097897889 -2.9852812 0 1249000 -2.9852812 -2.9852812 0.00083643877 0.0037474174 0.0081222895 -0.0093603906 -2.9852812 0 1249100 -2.9852812 -2.9852812 -6.2279112e-06 5.7216195e-05 -8.9684022e-05 1.3784094e-05 -2.9852812 0 1249101 -2.9852812 -2.9852812 -6.2279112e-06 5.7216195e-05 -8.9684022e-05 1.3784094e-05 -2.9852812 0 Loop time of 2.38821 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98522588136 -2.98528124278 -2.98528124278 Force two-norm initial, final = 0.0162839 2.5116e-07 Force max component initial, final = 0.0153963 1.23011e-07 Final line search alpha, max atom move = 0.5 6.15055e-08 Iterations, force evaluations = 364 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3123 | 2.3123 | 2.3123 | 0.0 | 96.82 Neigh | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.16 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 0.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.02 Other | | 0.05286 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249101 -2.9837579 -2.9837579 5.3895537 -2.0463338 2.103426 16.111569 -2.9837579 0 1249200 -2.9838692 -2.9838692 0.17097741 -0.17094731 0.71914877 -0.035269239 -2.9838692 0 1249300 -2.9838697 -2.9838697 -0.023946865 -0.07248415 0.090032016 -0.089388461 -2.9838697 0 1249400 -2.9838697 -2.9838697 -0.037041306 -0.059834517 -0.020935155 -0.030354246 -2.9838697 0 1249500 -2.9838698 -2.9838698 -0.0036594212 -0.0031199005 -0.0027790802 -0.0050792828 -2.9838698 0 1249600 -2.9838698 -2.9838698 0.0015493832 0.0041926389 0.0013368047 -0.00088129413 -2.9838698 0 1249700 -2.9838698 -2.9838698 -1.2058515e-05 -8.1627238e-05 -9.0861219e-06 5.4537816e-05 -2.9838698 0 1249800 -2.9838698 -2.9838698 -1.046893e-06 4.4682201e-06 -1.1544608e-06 -6.4544383e-06 -2.9838698 0 1249808 -2.9838698 -2.9838698 -1.85076e-08 -6.1319503e-08 6.7503418e-08 -6.1706714e-08 -2.9838698 0 Loop time of 4.71944 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98375793042 -2.98386975767 -2.98386975767 Force two-norm initial, final = 0.0232822 2.61061e-09 Force max component initial, final = 0.0221004 6.89286e-10 Final line search alpha, max atom move = 0.5 3.44643e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5723 | 4.5723 | 4.5723 | 0.0 | 96.88 Neigh | 0.0067451 | 0.0067451 | 0.0067451 | 0.0 | 0.14 Comm | 0.036079 | 0.036079 | 0.036079 | 0.0 | 0.76 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1034 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249808 -2.9821486 -2.9821486 6.2345986 -2.0855872 2.2405928 18.54879 -2.9821486 0 1249900 -2.9822915 -2.9822915 -0.070404987 -0.3758793 -0.1080381 0.27270244 -2.9822915 0 1250000 -2.9822916 -2.9822916 -0.0048762622 0.035745388 -0.063090478 0.012716304 -2.9822916 0 1250100 -2.9822916 -2.9822916 -2.9537351e-05 0.0016037719 0.0011861334 -0.0028785174 -2.9822916 0 1250164 -2.9822916 -2.9822916 -9.2766667e-08 -5.8835153e-07 1.7464504e-07 1.3540648e-07 -2.9822916 0 Loop time of 2.44082 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98214858721 -2.98229162236 -2.98229162236 Force two-norm initial, final = 0.0267186 5.60713e-08 Force max component initial, final = 0.025452 1.20007e-08 Final line search alpha, max atom move = 0.5 6.00036e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3614 | 2.3614 | 2.3614 | 0.0 | 96.75 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.24 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.78 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.02 Other | | 0.05405 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52170 ave 52170 max 52170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52170 Ave neighs/atom = 449.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250164 -2.9832758 -2.9832758 -3.666026 -0.74755672 0.45388948 -10.704411 -2.9832758 0 1250200 -2.9833296 -2.9833296 0.13810105 1.5597746 -0.83695752 -0.30851399 -2.9833296 0 1250300 -2.9833318 -2.9833318 0.0053531111 -0.0077188121 0.003829056 0.019949089 -2.9833318 0 1250400 -2.9833319 -2.9833319 0.0010806261 0.00074702351 0.004579286 -0.0020844311 -2.9833319 0 1250496 -2.9833319 -2.9833319 3.7671689e-05 0.00016072807 7.7397576e-05 -0.00012511058 -2.9833319 0 Loop time of 2.38766 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98327576307 -2.98333186195 -2.98333186195 Force two-norm initial, final = 0.0152697 4.50216e-07 Force max component initial, final = 0.0146939 2.20574e-07 Final line search alpha, max atom move = 1 2.20574e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3141 | 2.3141 | 2.3141 | 0.0 | 96.92 Neigh | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.11 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 0.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Other | | 0.05216 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250496 -2.9816932 -2.9816932 6.0076512 -2.406059 2.5127222 17.91629 -2.9816932 0 1250500 -2.9817277 -2.9817277 -12.160211 -20.145106 -22.12969 5.7941635 -2.9817277 0 1250600 -2.9818227 -2.9818227 0.090495066 0.22666646 -0.21948776 0.2643065 -2.9818227 0 1250700 -2.9818245 -2.9818245 0.020119138 0.066848215 -0.024187467 0.017696668 -2.9818245 0 1250800 -2.9818246 -2.9818246 -0.017912279 -0.00097525781 -0.052835565 7.3986187e-05 -2.9818246 0 1250900 -2.9818247 -2.9818247 -0.0033163452 -0.0048985541 -0.012436106 0.0073856241 -2.9818247 0 1251000 -2.9818247 -2.9818247 -0.00094793278 -0.0029642394 0.013639934 -0.013519493 -2.9818247 0 1251100 -2.9818247 -2.9818247 0.00051730968 0.00034697543 -9.9430152e-05 0.0013043838 -2.9818247 0 1251105 -2.9818247 -2.9818247 4.6262991e-05 0.0005023142 1.4175469e-05 -0.00037770069 -2.9818247 0 Loop time of 4.11272 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98169320946 -2.9818246751 -2.9818246751 Force two-norm initial, final = 0.0259121 1.0662e-06 Force max component initial, final = 0.0245872 6.89695e-07 Final line search alpha, max atom move = 1 6.89695e-07 Iterations, force evaluations = 609 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9825 | 3.9825 | 3.9825 | 0.0 | 96.83 Neigh | 0.0075009 | 0.0075009 | 0.0075009 | 0.0 | 0.18 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 0.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.02 Other | | 0.09002 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251105 -2.9803029 -2.9803029 5.558803 -2.2698906 2.230966 16.715334 -2.9803029 0 1251200 -2.980417 -2.980417 -0.017980631 -0.31643821 0.28236225 -0.019865937 -2.980417 0 1251300 -2.9804183 -2.9804183 0.016521659 0.011625784 0.023416162 0.014523031 -2.9804183 0 1251400 -2.9804183 -2.9804183 0.015663868 0.021882461 0.010568961 0.014540183 -2.9804183 0 1251500 -2.9804183 -2.9804183 -0.00023743845 -0.00013423131 -0.00020147609 -0.00037660795 -2.9804183 0 1251600 -2.9804183 -2.9804183 6.5327114e-06 2.0376967e-05 2.1966181e-05 -2.2745014e-05 -2.9804183 0 1251606 -2.9804183 -2.9804183 5.1122482e-06 4.7885309e-06 5.9550874e-06 4.5931263e-06 -2.9804183 0 Loop time of 3.3637 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.980302891 -2.98041831875 -2.98041831875 Force two-norm initial, final = 0.0241718 1.63448e-08 Force max component initial, final = 0.0229479 8.17803e-09 Final line search alpha, max atom move = 1 8.17803e-09 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2546 | 3.2546 | 3.2546 | 0.0 | 96.76 Neigh | 0.0073009 | 0.0073009 | 0.0073009 | 0.0 | 0.22 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 0.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.02 Other | | 0.07462 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251606 -2.9790994 -2.9790994 4.9742134 -1.8069869 1.9012388 14.828388 -2.9790994 0 1251700 -2.9791872 -2.9791872 -0.15393561 -0.33226859 0.47864108 -0.60817933 -2.9791872 0 1251800 -2.9791892 -2.9791892 -0.18779131 -0.18581252 -0.17394897 -0.20361244 -2.9791892 0 1251900 -2.9791894 -2.9791894 -0.035771263 -0.016910094 -0.08219414 -0.008209555 -2.9791894 0 1252000 -2.9791894 -2.9791894 -0.023207708 -0.026883413 -0.047942418 0.0052027082 -2.9791894 0 1252100 -2.9791894 -2.9791894 -0.0032718276 -0.0043620149 0.0057864814 -0.011239949 -2.9791894 0 1252200 -2.9791894 -2.9791894 -0.00016318219 -0.00020116442 -0.00046197224 0.0001735901 -2.9791894 0 1252300 -2.9791894 -2.9791894 -1.0098389e-05 -1.5348968e-05 7.3833496e-06 -2.2329548e-05 -2.9791894 0 1252312 -2.9791894 -2.9791894 -1.2730887e-09 1.0916233e-08 -7.9433782e-09 -6.792121e-09 -2.9791894 0 Loop time of 4.6869 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97909943928 -2.97918940939 -2.97918940939 Force two-norm initial, final = 0.0213812 2.22684e-09 Force max component initial, final = 0.0203647 5.5784e-10 Final line search alpha, max atom move = 0.5 2.7892e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5418 | 4.5418 | 4.5418 | 0.0 | 96.90 Neigh | 0.0036111 | 0.0036111 | 0.0036111 | 0.0 | 0.08 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 0.78 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.1042 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252312 -2.978116 -2.978116 4.0285731 -1.6314219 1.4823161 12.234825 -2.978116 0 1252400 -2.9781776 -2.9781776 -0.084371368 -0.013970685 -0.13396595 -0.10517747 -2.9781776 0 1252500 -2.9781777 -2.9781777 -0.020054413 -0.10271415 0.065739425 -0.023188509 -2.9781777 0 1252600 -2.9781777 -2.9781777 0.0044024886 0.0039205387 -0.0046864405 0.013973368 -2.9781777 0 1252700 -2.9781777 -2.9781777 -0.0023967163 -0.0030840744 -0.0024462772 -0.0016597975 -2.9781777 0 1252800 -2.9781777 -2.9781777 0.00064962344 0.00058148095 2.3137251e-05 0.0013442521 -2.9781777 0 1252889 -2.9781777 -2.9781777 -2.9560488e-05 0.00018070637 6.5474529e-05 -0.00033486236 -2.9781777 0 Loop time of 3.87186 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97811603973 -2.97817767516 -2.97817767516 Force two-norm initial, final = 0.0176479 5.68887e-07 Force max component initial, final = 0.0168084 4.60032e-07 Final line search alpha, max atom move = 1 4.60032e-07 Iterations, force evaluations = 577 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7512 | 3.7512 | 3.7512 | 0.0 | 96.88 Neigh | 0.0041692 | 0.0041692 | 0.0041692 | 0.0 | 0.11 Comm | 0.030043 | 0.030043 | 0.030043 | 0.0 | 0.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.02 Other | | 0.08578 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252889 -2.9773625 -2.9773625 3.2282118 -1.1812421 1.1895629 9.6763146 -2.9773625 0 1252900 -2.9773923 -2.9773923 -0.18657272 -0.018417301 -0.34057553 -0.20072534 -2.9773923 0 1253000 -2.9773999 -2.9773999 -0.0099610231 -0.018727545 -0.026859596 0.015704072 -2.9773999 0 1253100 -2.9773999 -2.9773999 -0.010421281 -0.0095539388 -0.006434575 -0.015275329 -2.9773999 0 1253200 -2.9773999 -2.9773999 0.00013054892 0.00083186883 0.0010380251 -0.0014782472 -2.9773999 0 1253300 -2.9773999 -2.9773999 0.00017917257 0.0011976965 0.00060691251 -0.0012670913 -2.9773999 0 1253400 -2.9773999 -2.9773999 4.7679296e-05 1.7924561e-05 2.0518649e-05 0.00010459468 -2.9773999 0 1253500 -2.9773999 -2.9773999 -1.1816506e-06 -2.5796488e-06 -1.6325816e-07 -8.0204491e-07 -2.9773999 0 1253600 -2.9773999 -2.9773999 2.6854327e-09 -5.904123e-08 1.0418892e-07 -3.7091397e-08 -2.9773999 0 1253700 -2.9773999 -2.9773999 -5.0948859e-09 -7.7815814e-10 -6.6226741e-09 -7.8838256e-09 -2.9773999 0 1253749 -2.9773999 -2.9773999 -1.4756608e-09 -2.4311814e-09 -1.6529751e-09 -3.4282584e-10 -2.9773999 0 Loop time of 5.68934 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97736245435 -2.9773999049 -2.9773999049 Force two-norm initial, final = 0.0139178 4.42975e-12 Force max component initial, final = 0.0132972 3.3418e-12 Final line search alpha, max atom move = 1 3.3418e-12 Iterations, force evaluations = 860 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.514 | 5.514 | 5.514 | 0.0 | 96.92 Neigh | 0.0035379 | 0.0035379 | 0.0035379 | 0.0 | 0.06 Comm | 0.0441 | 0.0441 | 0.0441 | 0.0 | 0.78 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.02 Other | | 0.1267 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253749 -2.9768435 -2.9768435 2.2048386 -0.73124055 0.81051806 6.5352383 -2.9768435 0 1253800 -2.9768609 -2.9768609 0.71569598 0.8226936 0.79028615 0.53410818 -2.9768609 0 1253900 -2.9768614 -2.9768614 4.8060256e-05 0.00053111973 0.0029897435 -0.0033766824 -2.9768614 0 1254000 -2.9768614 -2.9768614 0.0020890518 0.0024674806 -0.00077689863 0.0045765734 -2.9768614 0 1254100 -2.9768614 -2.9768614 -9.7977971e-06 -1.106783e-05 -2.0346732e-05 2.0211704e-06 -2.9768614 0 1254108 -2.9768614 -2.9768614 -4.3640854e-08 9.8444614e-07 -2.406475e-06 1.2911063e-06 -2.9768614 0 Loop time of 2.40033 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97684351334 -2.97686137798 -2.97686137798 Force two-norm initial, final = 0.00940123 1.29705e-08 Force max component initial, final = 0.00898278 3.30821e-09 Final line search alpha, max atom move = 0.5 1.65411e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 96.90 Neigh | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 0.10 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.77 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Other | | 0.05299 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 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 : 1254108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254108 -2.9765594 -2.9765594 1.1140517 -0.59434704 0.39893692 3.5375653 -2.9765594 0 1254200 -2.9765647 -2.9765647 0.082435149 -0.090539769 0.22773358 0.11011163 -2.9765647 0 1254300 -2.9765648 -2.9765648 0.0021958413 0.032401788 -0.010217471 -0.015596794 -2.9765648 0 1254400 -2.9765648 -2.9765648 -0.0049993182 -0.010473721 -0.0079031477 0.0033789144 -2.9765648 0 1254500 -2.9765648 -2.9765648 -0.00096164862 -0.0012383787 -0.00031992763 -0.0013266395 -2.9765648 0 1254600 -2.9765648 -2.9765648 0.00040553005 0.00082221595 0.00053679642 -0.00014242222 -2.9765648 0 1254700 -2.9765648 -2.9765648 -1.262897e-05 7.177642e-05 -4.978057e-05 -5.9882758e-05 -2.9765648 0 1254800 -2.9765648 -2.9765648 -2.3798576e-06 4.8487084e-06 -7.9048001e-06 -4.0834812e-06 -2.9765648 0 1254815 -2.9765648 -2.9765648 -1.1197402e-09 -3.9491068e-08 1.0063646e-08 2.6068201e-08 -2.9765648 0 Loop time of 4.67021 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97655936081 -2.97656475379 -2.97656475379 Force two-norm initial, final = 0.00512238 3.2819e-09 Force max component initial, final = 0.00486321 7.93894e-10 Final line search alpha, max atom move = 0.5 3.96947e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5294 | 4.5294 | 4.5294 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036385 | 0.036385 | 0.036385 | 0.0 | 0.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.01 Other | | 0.1036 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254815 -2.976507 -2.976507 0.2277623 -0.092589308 0.081124105 0.6947521 -2.976507 0 1254900 -2.9765072 -2.9765072 0.029982009 0.0082214946 0.057038567 0.024685967 -2.9765072 0 1255000 -2.9765072 -2.9765072 -0.001034911 -0.0017729445 -0.00011155573 -0.0012202327 -2.9765072 0 1255100 -2.9765072 -2.9765072 -0.00014832107 -0.0058869875 -0.00030929174 0.0057513161 -2.9765072 0 1255200 -2.9765072 -2.9765072 -3.0006518e-05 -4.395024e-05 -2.145389e-05 -2.4615424e-05 -2.9765072 0 1255300 -2.9765072 -2.9765072 4.8609667e-06 2.4959448e-06 5.9229757e-06 6.1639796e-06 -2.9765072 0 1255400 -2.9765072 -2.9765072 -2.0541087e-08 -1.7958795e-08 -2.9134823e-08 -1.4529642e-08 -2.9765072 0 1255429 -2.9765072 -2.9765072 -1.6297378e-10 4.5585692e-11 -3.9859261e-10 -1.3591442e-10 -2.9765072 0 Loop time of 4.00469 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97650695511 -2.97650716669 -2.97650716669 Force two-norm initial, final = 0.00100167 6.14414e-13 Force max component initial, final = 0.000955178 5.48013e-13 Final line search alpha, max atom move = 1 5.48013e-13 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8839 | 3.8839 | 3.8839 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031225 | 0.031225 | 0.031225 | 0.0 | 0.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.02 Other | | 0.08881 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255429 -2.9766872 -2.9766872 -0.65477966 0.35803363 -0.23964877 -2.0827239 -2.9766872 0 1255500 -2.9766892 -2.9766892 0.018883504 -0.084837239 0.10134923 0.040138516 -2.9766892 0 1255600 -2.9766892 -2.9766892 0.0026818155 0.00011286061 -0.00085505274 0.0087876385 -2.9766892 0 1255700 -2.9766892 -2.9766892 -6.9396233e-06 -4.3293361e-06 -2.3259919e-05 6.770385e-06 -2.9766892 0 1255784 -2.9766892 -2.9766892 -9.9831692e-09 -8.8847301e-09 2.82301e-08 -4.9294878e-08 -2.9766892 0 Loop time of 2.34873 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.976687241 -2.9766891737 -2.9766891737 Force two-norm initial, final = 0.003018 2.84411e-09 Force max component initial, final = 0.00286348 7.58615e-10 Final line search alpha, max atom move = 0.5 3.79307e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2778 | 2.2778 | 2.2778 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 0.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.0523 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255784 -2.9771022 -2.9771022 -1.658524 0.59521829 -0.61467298 -4.9561174 -2.9771022 0 1255800 -2.9771115 -2.9771115 0.22115553 0.052534334 0.29527797 0.31565427 -2.9771115 0 1255900 -2.9771129 -2.9771129 0.069283234 0.10076795 0.11307259 -0.0059908412 -2.9771129 0 1256000 -2.9771129 -2.9771129 0.013642179 0.012431942 0.012064654 0.016429941 -2.9771129 0 1256100 -2.9771129 -2.9771129 0.0010712677 -0.0010534451 -0.0011570161 0.0054242641 -2.9771129 0 1256200 -2.9771129 -2.9771129 -0.00041823631 -0.0014787764 -0.00078948786 0.0010135553 -2.9771129 0 1256300 -2.9771129 -2.9771129 -0.0012078076 -0.00039479335 -0.00069456868 -0.0025340608 -2.9771129 0 1256400 -2.9771129 -2.9771129 6.7412104e-05 9.7557013e-05 0.00016601768 -6.1338383e-05 -2.9771129 0 1256466 -2.9771129 -2.9771129 2.4104238e-05 1.0251287e-05 -3.7019021e-05 9.9080449e-05 -2.9771129 0 Loop time of 4.48998 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 = -2.97710220565 -2.97711288732 -2.97711288732 Force two-norm initial, final = 0.00712631 1.53533e-07 Force max component initial, final = 0.00681368 1.36216e-07 Final line search alpha, max atom move = 1 1.36216e-07 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3541 | 4.3541 | 4.3541 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034766 | 0.034766 | 0.034766 | 0.0 | 0.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.1001 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256466 -2.9777511 -2.9777511 -2.4287493 0.9783722 -0.88760865 -7.3770115 -2.9777511 0 1256500 -2.9777749 -2.9777749 -0.70350087 -0.57921177 -1.3662806 -0.16501028 -2.9777749 0 1256600 -2.9777764 -2.9777764 -0.027872473 -0.019701411 -0.067247493 0.0033314862 -2.9777764 0 1256700 -2.9777764 -2.9777764 0.00034628876 -0.0010814057 -0.00035232854 0.0024726005 -2.9777764 0 1256800 -2.9777764 -2.9777764 0.00017873309 -1.3423143e-05 0.00029374925 0.00025587316 -2.9777764 0 1256819 -2.9777764 -2.9777764 -5.0568917e-06 8.7931064e-06 -1.45224e-05 -9.4413814e-06 -2.9777764 0 Loop time of 2.37398 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97775112355 -2.97777637341 -2.97777637341 Force two-norm initial, final = 0.0106388 4.27932e-08 Force max component initial, final = 0.0101406 1.99595e-08 Final line search alpha, max atom move = 0.5 9.97974e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3017 | 2.3017 | 2.3017 | 0.0 | 96.96 Neigh | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.08 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 0.77 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.0517 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 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 : 1256819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256819 -2.9786314 -2.9786314 -3.2628028 1.2836752 -1.1242443 -9.9478392 -2.9786314 0 1256900 -2.9786755 -2.9786755 -0.43974471 -0.84960052 0.33595895 -0.80559256 -2.9786755 0 1257000 -2.9786772 -2.9786772 0.0075788169 0.028806404 0.015008196 -0.021078149 -2.9786772 0 1257100 -2.9786772 -2.9786772 0.02189287 0.080845991 0.036104825 -0.051272207 -2.9786772 0 1257200 -2.9786772 -2.9786772 0.012542529 0.014830544 0.0065069741 0.01629007 -2.9786772 0 1257300 -2.9786772 -2.9786772 -0.0010318696 -0.0011963837 -0.0012520611 -0.00064716388 -2.9786772 0 1257400 -2.9786772 -2.9786772 4.9040515e-05 4.9630091e-05 0.00016990972 -7.2418266e-05 -2.9786772 0 1257500 -2.9786772 -2.9786772 6.2014884e-06 -2.6418839e-05 -1.9338711e-06 4.6957175e-05 -2.9786772 0 1257528 -2.9786772 -2.9786772 2.7066299e-06 3.0783311e-06 2.4667832e-06 2.5747753e-06 -2.9786772 0 Loop time of 4.648 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97863139063 -2.97867719333 -2.97867719333 Force two-norm initial, final = 0.0143179 1.05804e-08 Force max component initial, final = 0.013672 4.22953e-09 Final line search alpha, max atom move = 0.5 2.11476e-09 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 96.93 Neigh | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.05 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 0.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.1036 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 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 : 1257528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257528 -2.9797358 -2.9797358 -4.0451545 1.463796 -1.4920514 -12.107208 -2.9797358 0 1257600 -2.9798033 -2.9798033 0.034582367 -0.80448286 0.67816655 0.23006341 -2.9798033 0 1257700 -2.9798056 -2.9798056 -0.10858769 -0.096384172 -0.17230536 -0.057073545 -2.9798056 0 1257800 -2.9798058 -2.9798058 -0.0048137148 0.05309072 0.043650913 -0.11118278 -2.9798058 0 1257900 -2.9798058 -2.9798058 -0.0048452251 0.030049076 0.0039615429 -0.048546294 -2.9798058 0 1258000 -2.9798058 -2.9798058 -0.00241396 0.0134036 -0.0057749409 -0.014870539 -2.9798058 0 1258100 -2.9798058 -2.9798058 0.0011466874 0.0029740802 -0.00012865888 0.00059464092 -2.9798058 0 1258200 -2.9798058 -2.9798058 0.00022663864 0.00023720687 0.00021240688 0.00023030216 -2.9798058 0 1258300 -2.9798058 -2.9798058 4.8804544e-06 -3.1358891e-05 2.4732989e-05 2.1267265e-05 -2.9798058 0 1258400 -2.9798058 -2.9798058 -1.7825128e-05 -2.1560263e-05 -3.1553349e-06 -2.8759787e-05 -2.9798058 0 1258500 -2.9798058 -2.9798058 1.044931e-05 1.5287963e-05 4.9819037e-06 1.1078065e-05 -2.9798058 0 1258583 -2.9798058 -2.9798058 1.3878563e-07 1.1374816e-06 4.4139467e-07 -1.1625194e-06 -2.9798058 0 Loop time of 7.08046 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97973581911 -2.9798058109 -2.9798058109 Force two-norm initial, final = 0.0174386 3.0115e-09 Force max component initial, final = 0.0166356 1.59736e-09 Final line search alpha, max atom move = 0.5 7.98679e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8657 | 6.8657 | 6.8657 | 0.0 | 96.97 Neigh | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.04 Comm | 0.054592 | 0.054592 | 0.054592 | 0.0 | 0.77 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.1562 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1258583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258583 -2.9810404 -2.9810404 -4.632351 1.7649758 -1.7692234 -13.892805 -2.9810404 0 1258600 -2.9811208 -2.9811208 -1.2919429 -3.6020013 3.4330794 -3.7069067 -2.9811208 0 1258700 -2.9811326 -2.9811326 0.041306597 0.4547988 -0.36711084 0.036231825 -2.9811326 0 1258800 -2.9811346 -2.9811346 -0.033474588 -0.18880389 0.046255927 0.042124203 -2.9811346 0 1258900 -2.9811348 -2.9811348 0.039090899 0.053859058 0.080852117 -0.017438479 -2.9811348 0 1259000 -2.9811348 -2.9811348 -0.0069899493 0.0096876052 0.031393847 -0.0620513 -2.9811348 0 1259100 -2.9811348 -2.9811348 -0.0092609336 -0.018275676 -0.0020624253 -0.0074446995 -2.9811348 0 1259200 -2.9811348 -2.9811348 0.0052632106 0.0061500635 0.0024789695 0.0071605988 -2.9811348 0 1259289 -2.9811348 -2.9811348 -7.7453655e-07 7.9546451e-06 -7.2749139e-06 -3.0033408e-06 -2.9811348 0 Loop time of 4.64417 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98104043562 -2.98113483141 -2.98113483141 Force two-norm initial, final = 0.0200402 1.71619e-07 Force max component initial, final = 0.0190831 4.12155e-08 Final line search alpha, max atom move = 0.5 2.06078e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4997 | 4.4997 | 4.4997 | 0.0 | 96.89 Neigh | 0.0041101 | 0.0041101 | 0.0041101 | 0.0 | 0.09 Comm | 0.036202 | 0.036202 | 0.036202 | 0.0 | 0.78 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.1033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259289 -2.9824935 -2.9824935 -5.0455678 1.9392169 -2.0210549 -15.054865 -2.9824935 0 1259300 -2.9825829 -2.9825829 6.1077333 3.6473872 5.2612406 9.4145721 -2.9825829 0 1259400 -2.9826058 -2.9826058 0.51428205 0.30359214 0.18762559 1.0516284 -2.9826058 0 1259500 -2.9826067 -2.9826067 0.043315258 0.084485365 0.07068019 -0.02521978 -2.9826067 0 1259600 -2.9826067 -2.9826067 -0.0052242021 0.019242616 0.010737343 -0.045652565 -2.9826067 0 1259700 -2.9826068 -2.9826068 -0.0023861015 -0.001883815 -0.002995228 -0.0022792615 -2.9826068 0 1259800 -2.9826068 -2.9826068 -8.7983917e-05 0.00052864481 0.00026017072 -0.0010527673 -2.9826068 0 1259900 -2.9826068 -2.9826068 1.8097851e-05 2.7518931e-05 6.6110793e-06 2.0163542e-05 -2.9826068 0 1259994 -2.9826068 -2.9826068 2.67784e-07 -1.3323069e-06 1.579168e-06 5.5649091e-07 -2.9826068 0 Loop time of 4.70019 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98249354734 -2.98260675984 -2.98260675984 Force two-norm initial, final = 0.021745 3.05678e-09 Force max component initial, final = 0.0206721 2.1677e-09 Final line search alpha, max atom move = 0.5 1.08385e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5543 | 4.5543 | 4.5543 | 0.0 | 96.90 Neigh | 0.0043199 | 0.0043199 | 0.0043199 | 0.0 | 0.09 Comm | 0.036603 | 0.036603 | 0.036603 | 0.0 | 0.78 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.104 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259994 -2.9839996 -2.9839996 -5.2393312 1.9579821 -2.2377908 -15.438185 -2.9839996 0 1260000 -2.9840796 -2.9840796 -1.4028971 -1.7167156 -1.5564393 -0.9355364 -2.9840796 0 1260100 -2.9841177 -2.9841177 -0.080183974 -0.13234163 -0.065532312 -0.04267798 -2.9841177 0 1260200 -2.9841178 -2.9841178 -0.017560232 -0.028181943 -0.071627903 0.04712915 -2.9841178 0 1260300 -2.9841179 -2.9841179 0.0051289233 0.0058189676 -0.0028944106 0.012462213 -2.9841179 0 1260400 -2.9841179 -2.9841179 -8.063087e-05 -0.00021391906 2.4947543e-06 -3.04683e-05 -2.9841179 0 1260500 -2.9841179 -2.9841179 -1.2097972e-06 -8.438529e-07 -1.8469028e-06 -9.3863588e-07 -2.9841179 0 1260600 -2.9841179 -2.9841179 -3.8109605e-09 -4.5559797e-09 3.6306535e-09 -1.0507555e-08 -2.9841179 0 1260671 -2.9841179 -2.9841179 5.3159821e-11 1.7518077e-10 1.1051234e-10 -1.2621364e-10 -2.9841179 0 Loop time of 4.50335 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98399963106 -2.98411787075 -2.98411787075 Force two-norm initial, final = 0.0223083 3.52917e-13 Force max component initial, final = 0.0211905 2.40329e-13 Final line search alpha, max atom move = 1 2.40329e-13 Iterations, force evaluations = 677 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3675 | 4.3675 | 4.3675 | 0.0 | 96.98 Neigh | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.08 Comm | 0.033646 | 0.033646 | 0.033646 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.02 Other | | 0.09753 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260671 -2.9853965 -2.9853965 -4.6343212 2.0601873 -2.2490634 -13.714087 -2.9853965 0 1260700 -2.9854867 -2.9854867 -1.9160914 -1.0227129 -2.0866543 -2.6389068 -2.9854867 0 1260800 -2.985493 -2.985493 -0.02168056 -0.0092445078 -0.0082420402 -0.047555133 -2.985493 0 1260900 -2.985493 -2.985493 -0.003175278 -0.011732965 0.0048566146 -0.0026494833 -2.985493 0 1261000 -2.985493 -2.985493 0.0036550293 0.00059396183 0.0062166074 0.0041545186 -2.985493 0 1261100 -2.985493 -2.985493 6.2440816e-06 9.1411749e-06 3.1041998e-05 -2.1450928e-05 -2.985493 0 1261200 -2.985493 -2.985493 -2.2284492e-05 -2.9595213e-05 -1.4515347e-05 -2.2742915e-05 -2.985493 0 1261281 -2.985493 -2.985493 3.5974235e-10 5.0476129e-08 7.3821308e-08 -1.2321821e-07 -2.985493 0 Loop time of 4.02387 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98539652983 -2.98549301232 -2.98549301232 Force two-norm initial, final = 0.0199542 2.11964e-10 Force max component initial, final = 0.0188168 1.69077e-10 Final line search alpha, max atom move = 1 1.69077e-10 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8995 | 3.8995 | 3.8995 | 0.0 | 96.91 Neigh | 0.0035539 | 0.0035539 | 0.0035539 | 0.0 | 0.09 Comm | 0.031472 | 0.031472 | 0.031472 | 0.0 | 0.78 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.02 Other | | 0.08858 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261281 -2.986438 -2.986438 -3.3463621 1.9899095 -2.0755607 -9.9534349 -2.986438 0 1261300 -2.9864806 -2.9864806 -0.22429667 -0.3053404 0.72718833 -1.0947379 -2.9864806 0 1261400 -2.9864878 -2.9864878 -0.14913535 -0.28827558 -0.50599446 0.34686399 -2.9864878 0 1261500 -2.9864893 -2.9864893 -0.021086369 0.0763628 0.061588051 -0.20120996 -2.9864893 0 1261600 -2.9864895 -2.9864895 0.068163345 0.031108701 0.050856933 0.1225244 -2.9864895 0 1261700 -2.9864895 -2.9864895 -0.026243353 0.0027466003 -0.028357764 -0.053118896 -2.9864895 0 1261800 -2.9864895 -2.9864895 -0.0014568704 -0.0023299849 -0.0017353185 -0.00030530782 -2.9864895 0 1261900 -2.9864895 -2.9864895 -0.00060601292 -0.001694995 0.00027708735 -0.00040013115 -2.9864895 0 1262000 -2.9864895 -2.9864895 4.8911467e-05 -2.1525454e-05 9.874093e-05 6.9518927e-05 -2.9864895 0 1262100 -2.9864895 -2.9864895 5.4712238e-05 1.7362047e-05 -4.9163914e-06 0.00015169106 -2.9864895 0 1262200 -2.9864895 -2.9864895 1.6543565e-05 3.5521362e-05 2.7917191e-06 1.1317613e-05 -2.9864895 0 1262300 -2.9864895 -2.9864895 1.9322407e-06 -2.5588813e-09 4.0533945e-06 1.7458867e-06 -2.9864895 0 1262339 -2.9864895 -2.9864895 5.4545221e-08 4.8250889e-08 7.811928e-08 3.7265494e-08 -2.9864895 0 Loop time of 7.03226 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98643797709 -2.98648954319 -2.98648954319 Force two-norm initial, final = 0.0147116 2.669e-09 Force max component initial, final = 0.0136525 4.4914e-10 Final line search alpha, max atom move = 0.5 2.2457e-10 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.818 | 6.818 | 6.818 | 0.0 | 96.95 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.03 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 0.77 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.02 Other | | 0.1562 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 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 : 1262339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262339 -2.9868505 -2.9868505 -1.29688 1.689223 -1.705997 -3.873866 -2.9868505 0 1262400 -2.9868579 -2.9868579 -0.14834014 -0.0083024605 -0.39387314 -0.042844831 -2.9868579 0 1262500 -2.9868581 -2.9868581 0.0017235216 0.032782943 0.002972235 -0.030584614 -2.9868581 0 1262600 -2.9868581 -2.9868581 0.0005717956 -0.0046781526 0.0017043825 0.0046891569 -2.9868581 0 1262700 -2.9868581 -2.9868581 -4.9709829e-05 -0.00016180142 -4.0985856e-05 5.3657786e-05 -2.9868581 0 1262800 -2.9868581 -2.9868581 2.4418491e-06 4.0729424e-06 -2.2619594e-07 3.4788007e-06 -2.9868581 0 1262838 -2.9868581 -2.9868581 3.244824e-06 3.0514604e-06 3.1952944e-06 3.4877173e-06 -2.9868581 0 Loop time of 3.39286 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 = -2.98685048714 -2.98685812707 -2.98685812707 Force two-norm initial, final = 0.00642168 7.79577e-09 Force max component initial, final = 0.00531231 4.78291e-09 Final line search alpha, max atom move = 1 4.78291e-09 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2904 | 3.2904 | 3.2904 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.02 Other | | 0.07588 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262838 -2.986444 -2.986444 1.47145 1.2582296 -1.0309808 4.1871013 -2.986444 0 1262900 -2.986452 -2.986452 -0.10600747 -0.051217256 -0.15949558 -0.10730959 -2.986452 0 1263000 -2.9864522 -2.9864522 0.011003119 -0.023910395 0.032452336 0.024467415 -2.9864522 0 1263100 -2.9864522 -2.9864522 0.014164279 0.014299899 0.021230789 0.0069621494 -2.9864522 0 1263200 -2.9864522 -2.9864522 -0.0044419987 -0.012242408 -0.004727877 0.0036442884 -2.9864522 0 1263300 -2.9864522 -2.9864522 -0.0016854037 -0.0013284388 -0.0021892679 -0.0015385045 -2.9864522 0 1263400 -2.9864522 -2.9864522 -1.3166146e-05 2.539424e-05 -7.0897092e-05 6.0044138e-06 -2.9864522 0 1263500 -2.9864522 -2.9864522 1.0182012e-07 1.1195255e-07 -8.0222224e-09 2.0153002e-07 -2.9864522 0 1263545 -2.9864522 -2.9864522 -1.1237669e-09 -5.8670443e-10 2.1720804e-09 -4.9566766e-09 -2.9864522 0 Loop time of 4.7141 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98644396147 -2.98645223247 -2.98645223247 Force two-norm initial, final = 0.00636429 1.16661e-10 Force max component initial, final = 0.00574138 2.65433e-11 Final line search alpha, max atom move = 0.5 1.32717e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5734 | 4.5734 | 4.5734 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036193 | 0.036193 | 0.036193 | 0.0 | 0.77 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.02 Other | | 0.1036 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263545 -2.985263 -2.985263 4.401957 0.81389273 -0.13487895 12.526857 -2.985263 0 1263600 -2.9853291 -2.9853291 -0.43414795 -1.0251401 -0.19058477 -0.086718968 -2.9853291 0 1263700 -2.9853305 -2.9853305 0.027948661 -0.1823292 -0.027999012 0.29417419 -2.9853305 0 1263800 -2.985331 -2.985331 -0.023982355 0.14320339 -0.22491712 0.0097666563 -2.985331 0 1263900 -2.9853313 -2.9853313 0.059585742 0.063483839 0.058398653 0.056874733 -2.9853313 0 1264000 -2.9853314 -2.9853314 -0.030983095 -0.0046933508 -0.018567867 -0.069688066 -2.9853314 0 1264100 -2.9853314 -2.9853314 0.0001367243 0.0027243476 -0.0019962593 -0.00031791542 -2.9853314 0 1264200 -2.9853314 -2.9853314 0.0009170926 0.0029219668 -0.0026163633 0.0024456743 -2.9853314 0 1264221 -2.9853314 -2.9853314 0.00055823797 0.00091306534 0.00017046345 0.00059118512 -2.9853314 0 Loop time of 4.51064 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98526303345 -2.98533136141 -2.98533136141 Force two-norm initial, final = 0.0178492 1.59142e-06 Force max component initial, final = 0.0171785 1.25253e-06 Final line search alpha, max atom move = 1 1.25253e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3688 | 4.3688 | 4.3688 | 0.0 | 96.85 Neigh | 0.007231 | 0.007231 | 0.007231 | 0.0 | 0.16 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 0.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.09911 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264221 -2.9835727 -2.9835727 6.3379256 -0.001782951 0.4665879 18.548972 -2.9835727 0 1264300 -2.9837173 -2.9837173 0.071110106 -0.191329 0.9316414 -0.52698208 -2.9837173 0 1264400 -2.9837184 -2.9837184 -0.069221208 -0.051229274 -0.081416238 -0.075018113 -2.9837184 0 1264500 -2.9837184 -2.9837184 0.0071266217 0.014061579 -0.012499494 0.01981778 -2.9837184 0 1264600 -2.9837184 -2.9837184 0.0092030356 0.0034334382 0.010120587 0.014055082 -2.9837184 0 1264700 -2.9837184 -2.9837184 -0.00019925747 0.0013385074 0.000283225 -0.0022195048 -2.9837184 0 1264800 -2.9837184 -2.9837184 -0.00089431793 -0.0021299607 -0.0015775984 0.0010246054 -2.9837184 0 1264900 -2.9837184 -2.9837184 0.001201536 0.001052752 0.0011089384 0.0014429176 -2.9837184 0 1265000 -2.9837184 -2.9837184 0.00011782846 0.00010283021 9.2044481e-05 0.00015861069 -2.9837184 0 1265100 -2.9837184 -2.9837184 3.766089e-05 -2.1429248e-05 -9.1349572e-07 0.00013532541 -2.9837184 0 1265200 -2.9837184 -2.9837184 -7.0701738e-07 -1.2141843e-06 -1.0273988e-06 1.20531e-07 -2.9837184 0 1265276 -2.9837184 -2.9837184 4.612491e-10 4.7767749e-09 -2.2652188e-09 -1.1278088e-09 -2.9837184 0 Loop time of 6.97054 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98357265768 -2.98371843861 -2.98371843861 Force two-norm initial, final = 0.0264047 9.1475e-12 Force max component initial, final = 0.0254435 6.55556e-12 Final line search alpha, max atom move = 0.5 3.27778e-12 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7551 | 6.7551 | 6.7551 | 0.0 | 96.91 Neigh | 0.0052981 | 0.0052981 | 0.0052981 | 0.0 | 0.08 Comm | 0.054264 | 0.054264 | 0.054264 | 0.0 | 0.78 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.02 Other | | 0.1545 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265276 -2.9816811 -2.9816811 7.3617054 -0.73051078 0.8845968 21.93103 -2.9816811 0 1265300 -2.9818614 -2.9818614 0.19695388 0.46507599 0.25588102 -0.13009539 -2.9818614 0 1265400 -2.9818775 -2.9818775 0.076941985 0.25674438 -0.10427981 0.078361381 -2.9818775 0 1265500 -2.9818775 -2.9818775 0.0037795767 0.0073179294 0.00086465734 0.0031561433 -2.9818775 0 1265600 -2.9818775 -2.9818775 -0.0015989978 -0.0034907369 0.00087087379 -0.0021771303 -2.9818775 0 1265662 -2.9818775 -2.9818775 -6.7314132e-06 6.8633391e-06 -3.318654e-05 6.1289609e-06 -2.9818775 0 Loop time of 2.58554 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98168111732 -2.98187753655 -2.98187753655 Force two-norm initial, final = 0.031238 3.28241e-07 Force max component initial, final = 0.0300942 6.13563e-08 Final line search alpha, max atom move = 0.5 3.06781e-08 Iterations, force evaluations = 386 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5017 | 2.5017 | 2.5017 | 0.0 | 96.76 Neigh | 0.0055802 | 0.0055802 | 0.0055802 | 0.0 | 0.22 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 0.78 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Other | | 0.05753 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265662 -2.9798148 -2.9798148 7.5341354 -1.1774231 1.0873318 22.692498 -2.9798148 0 1265700 -2.980012 -2.980012 -0.15009007 -0.16629963 -0.07555477 -0.2084158 -2.980012 0 1265800 -2.9800187 -2.9800187 -0.095811615 -0.016747303 -0.015262986 -0.25542456 -2.9800187 0 1265900 -2.9800195 -2.9800195 -0.17519032 -0.15099021 -0.18681398 -0.18776678 -2.9800195 0 1266000 -2.9800205 -2.9800205 0.0062079711 -0.029532235 0.084270725 -0.036114577 -2.9800205 0 1266100 -2.9800206 -2.9800206 0.0036888652 -0.0099033587 0.0069039418 0.014066012 -2.9800206 0 1266200 -2.9800206 -2.9800206 -0.017289129 -0.0085388941 -0.023757269 -0.019571225 -2.9800206 0 1266300 -2.9800206 -2.9800206 0.00019564372 -0.00069386332 -0.0018706856 0.00315148 -2.9800206 0 1266377 -2.9800206 -2.9800206 2.4664132e-06 1.4190327e-05 -6.1685784e-06 -6.225086e-07 -2.9800206 0 Loop time of 4.73913 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97981482413 -2.98002058753 -2.98002058753 Force two-norm initial, final = 0.0323466 2.08638e-07 Force max component initial, final = 0.0311534 4.07486e-08 Final line search alpha, max atom move = 0.5 2.03743e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5932 | 4.5932 | 4.5932 | 0.0 | 96.92 Neigh | 0.0052385 | 0.0052385 | 0.0052385 | 0.0 | 0.11 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 0.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.1039 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266377 -2.9780973 -2.9780973 7.2347507 -1.2865839 1.0757332 21.915103 -2.9780973 0 1266400 -2.9782669 -2.9782669 0.54561756 0.77150602 0.56131382 0.30403283 -2.9782669 0 1266500 -2.9782837 -2.9782837 0.044774566 0.30779724 -0.16544449 -0.0080290484 -2.9782837 0 1266600 -2.9782842 -2.9782842 -0.013115053 -0.097944946 0.023932879 0.034666909 -2.9782842 0 1266700 -2.9782843 -2.9782843 -0.015431172 -0.034226373 0.030251112 -0.042318255 -2.9782843 0 1266800 -2.9782844 -2.9782844 0.00091366494 0.0019420536 0.00063086611 0.00016807517 -2.9782844 0 1266900 -2.9782844 -2.9782844 0.00029871331 0.00011043911 0.00076920946 1.6491358e-05 -2.9782844 0 1266964 -2.9782844 -2.9782844 9.7057385e-06 2.159007e-05 -4.9161487e-08 7.5763075e-06 -2.9782844 0 Loop time of 3.96845 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97809727632 -2.97828436551 -2.97828436551 Force two-norm initial, final = 0.0312181 3.19908e-08 Force max component initial, final = 0.0301007 2.96714e-08 Final line search alpha, max atom move = 1 2.96714e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8429 | 3.8429 | 3.8429 | 0.0 | 96.84 Neigh | 0.0057368 | 0.0057368 | 0.0057368 | 0.0 | 0.14 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 0.78 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.02 Other | | 0.08819 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266964 -2.9765916 -2.9765916 6.3501763 -1.5244387 0.99894268 19.576025 -2.9765916 0 1267000 -2.9767331 -2.9767331 -0.38820266 -1.2265025 0.3994276 -0.33753307 -2.9767331 0 1267100 -2.9767417 -2.9767417 -0.063374358 -0.048342814 -0.078253568 -0.063526693 -2.9767417 0 1267200 -2.9767421 -2.9767421 -0.01200807 -0.004584518 -0.047554848 0.016115157 -2.9767421 0 1267300 -2.9767421 -2.9767421 -0.0031053376 0.012740958 -0.036870095 0.014813124 -2.9767421 0 1267400 -2.9767421 -2.9767421 0.0060418187 0.0037453449 0.0046236671 0.0097564442 -2.9767421 0 1267500 -2.9767421 -2.9767421 -0.00028528832 -0.0020233955 -0.0025071101 0.0036746406 -2.9767421 0 1267600 -2.9767421 -2.9767421 0.0001947942 -0.00033897371 -0.00012803002 0.0010513863 -2.9767421 0 1267671 -2.9767421 -2.9767421 -5.0828047e-07 1.4443902e-06 -3.6807075e-06 7.1147586e-07 -2.9767421 0 Loop time of 4.77627 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97659160526 -2.9767421331 -2.9767421331 Force two-norm initial, final = 0.0279272 9.87555e-08 Force max component initial, final = 0.0269009 2.24622e-08 Final line search alpha, max atom move = 0.5 1.12311e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6282 | 4.6282 | 4.6282 | 0.0 | 96.90 Neigh | 0.0057678 | 0.0057678 | 0.0057678 | 0.0 | 0.12 Comm | 0.036848 | 0.036848 | 0.036848 | 0.0 | 0.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.1046 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267671 -2.9753141 -2.9753141 5.4395409 -1.4394995 0.85977879 16.898343 -2.9753141 0 1267700 -2.9754182 -2.9754182 0.50038396 -0.035110228 0.62299626 0.91326584 -2.9754182 0 1267800 -2.9754262 -2.9754262 -0.062918507 -0.18729283 -0.23690002 0.23543733 -2.9754262 0 1267900 -2.9754265 -2.9754265 -0.030642186 -0.026854501 0.044262007 -0.10933406 -2.9754265 0 1268000 -2.9754265 -2.9754265 0.017154109 0.018268013 0.0015935244 0.031600789 -2.9754265 0 1268100 -2.9754265 -2.9754265 -0.0021137378 0.0029554644 0.0011107185 -0.010407396 -2.9754265 0 1268200 -2.9754265 -2.9754265 -5.4420206e-06 -2.4492149e-05 2.5356242e-05 -1.7190156e-05 -2.9754265 0 1268300 -2.9754265 -2.9754265 -2.7636231e-06 -6.1211494e-06 -1.4052342e-05 1.1882622e-05 -2.9754265 0 1268400 -2.9754265 -2.9754265 -9.6641244e-08 -1.2238009e-07 -1.0211189e-07 -6.5431752e-08 -2.9754265 0 1268500 -2.9754265 -2.9754265 5.6875496e-09 7.3868464e-09 6.4308902e-09 3.2449122e-09 -2.9754265 0 1268600 -2.9754265 -2.9754265 -1.4985901e-08 -1.5136319e-08 -1.5741751e-08 -1.4079632e-08 -2.9754265 0 1268677 -2.9754265 -2.9754265 3.1605528e-10 2.7796888e-10 1.8878645e-10 4.814105e-10 -2.9754265 0 Loop time of 6.75879 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 = -2.97531410106 -2.97542653323 -2.97542653323 Force two-norm initial, final = 0.024112 8.14634e-13 Force max component initial, final = 0.0232314 6.61822e-13 Final line search alpha, max atom move = 1 6.61822e-13 Iterations, force evaluations = 1006 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5477 | 6.5477 | 6.5477 | 0.0 | 96.88 Neigh | 0.0068498 | 0.0068498 | 0.0068498 | 0.0 | 0.10 Comm | 0.05223 | 0.05223 | 0.05223 | 0.0 | 0.77 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.02 Other | | 0.1507 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268677 -2.9742695 -2.9742695 4.4002268 -1.3629696 0.70187651 13.861774 -2.9742695 0 1268700 -2.9743381 -2.9743381 -0.101384 0.32093623 1.4066855 -2.0317737 -2.9743381 0 1268800 -2.9743452 -2.9743452 -0.19886523 -0.39064569 -0.091347499 -0.11460251 -2.9743452 0 1268900 -2.974346 -2.974346 0.06376098 0.1765734 -0.066295057 0.081004597 -2.974346 0 1269000 -2.9743463 -2.9743463 -0.019221503 -0.06748507 -0.060930464 0.070751024 -2.9743463 0 1269100 -2.9743464 -2.9743464 -0.010631735 -0.0011571366 -0.033740403 0.0030023335 -2.9743464 0 1269200 -2.9743464 -2.9743464 -0.00037066029 -0.00058951362 0.00014407917 -0.00066654641 -2.9743464 0 1269300 -2.9743464 -2.9743464 -1.5628202e-06 -1.4246286e-06 -3.270937e-06 7.1049745e-09 -2.9743464 0 1269400 -2.9743464 -2.9743464 -1.207529e-08 1.5244773e-08 -1.6868024e-08 -3.4602619e-08 -2.9743464 0 1269500 -2.9743464 -2.9743464 -8.8724709e-09 5.0497822e-08 5.4035276e-08 -1.3115051e-07 -2.9743464 0 1269572 -2.9743464 -2.9743464 3.9135604e-11 1.1311611e-09 -4.6339571e-10 -5.5035853e-10 -2.9743464 0 Loop time of 5.89218 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 = -2.97426953823 -2.9743463787 -2.9743463787 Force two-norm initial, final = 0.0198028 2.0339e-12 Force max component initial, final = 0.0190642 1.55626e-12 Final line search alpha, max atom move = 1 1.55626e-12 Iterations, force evaluations = 895 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7108 | 5.7108 | 5.7108 | 0.0 | 96.92 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.06 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.77 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.02 Other | | 0.131 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269572 -2.9734551 -2.9734551 3.4660558 -1.0684364 0.55370461 10.912899 -2.9734551 0 1269600 -2.9734979 -2.9734979 -1.6853897 -1.7236551 -1.2451585 -2.0873554 -2.9734979 0 1269700 -2.9735021 -2.9735021 -0.29593829 -0.44736394 -0.59353253 0.15308161 -2.9735021 0 1269800 -2.9735028 -2.9735028 0.029737263 -0.015187815 -0.07534062 0.17974022 -2.9735028 0 1269900 -2.9735029 -2.9735029 0.040848896 0.031785818 0.032666553 0.058094317 -2.9735029 0 1270000 -2.9735029 -2.9735029 -0.01201772 -0.008479754 -0.013467028 -0.014106377 -2.9735029 0 1270098 -2.9735029 -2.9735029 1.4287909e-05 -0.00044611262 -0.00019081152 0.00067978787 -2.9735029 0 Loop time of 3.49632 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9734550817 -2.97350289191 -2.97350289191 Force two-norm initial, final = 0.0155821 1.15125e-06 Force max component initial, final = 0.0150134 9.35216e-07 Final line search alpha, max atom move = 1 9.35216e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3871 | 3.3871 | 3.3871 | 0.0 | 96.88 Neigh | 0.0036101 | 0.0036101 | 0.0036101 | 0.0 | 0.10 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 0.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.01 Other | | 0.07769 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270098 -2.9728644 -2.9728644 2.500393 -0.80190904 0.39996455 7.9031236 -2.9728644 0 1270100 -2.972866 -2.972866 0.27256734 1.0311939 0.86429436 -1.0777862 -2.972866 0 1270200 -2.9728896 -2.9728896 0.10515054 0.21403245 -0.14340554 0.24482472 -2.9728896 0 1270300 -2.9728899 -2.9728899 -0.033913566 -0.0305748 -0.020261732 -0.050904166 -2.9728899 0 1270400 -2.9728899 -2.9728899 0.0087057046 0.016343346 0.019773945 -0.010000177 -2.9728899 0 1270500 -2.9728899 -2.9728899 0.0018593129 0.0056350802 -0.0015876768 0.0015305353 -2.9728899 0 1270600 -2.9728899 -2.9728899 0.0045047538 0.0029906891 0.0068766167 0.0036469556 -2.9728899 0 1270700 -2.9728899 -2.9728899 0.0014243676 0.0027327276 9.5605057e-05 0.0014447701 -2.9728899 0 1270800 -2.9728899 -2.9728899 0.00010451549 -8.1882616e-05 0.00029277119 0.0001026579 -2.9728899 0 1270812 -2.9728899 -2.9728899 -5.2823354e-06 3.7692048e-05 -6.3517095e-05 9.9780411e-06 -2.9728899 0 Loop time of 4.74497 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97286437379 -2.97288990939 -2.97288990939 Force two-norm initial, final = 0.0112866 1.81066e-07 Force max component initial, final = 0.0108756 8.74219e-08 Final line search alpha, max atom move = 0.5 4.3711e-08 Iterations, force evaluations = 714 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5998 | 4.5998 | 4.5998 | 0.0 | 96.94 Neigh | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.04 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.78 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1056 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270812 -2.972495 -2.972495 1.5237981 -0.58769695 0.21851612 4.940575 -2.972495 0 1270900 -2.9725048 -2.9725048 0.064361902 0.12852788 0.079870837 -0.015313013 -2.9725048 0 1271000 -2.9725051 -2.9725051 0.003658437 0.024274473 0.010616101 -0.023915262 -2.9725051 0 1271100 -2.9725051 -2.9725051 -0.014222867 -0.013368984 -0.017823594 -0.011476022 -2.9725051 0 1271200 -2.9725051 -2.9725051 -0.0020476677 -0.0027082079 0.0043468663 -0.0077816615 -2.9725051 0 1271300 -2.9725051 -2.9725051 -0.0013308911 -0.0036016501 -0.0010612411 0.00067021793 -2.9725051 0 1271400 -2.9725051 -2.9725051 5.1930932e-05 0.00010304064 2.7077458e-05 2.5674698e-05 -2.9725051 0 1271500 -2.9725051 -2.9725051 -7.5473348e-06 -9.414412e-06 -5.8150514e-06 -7.4125411e-06 -2.9725051 0 1271600 -2.9725051 -2.9725051 -4.8346227e-06 -6.1697377e-06 -4.5786959e-06 -3.7554346e-06 -2.9725051 0 1271700 -2.9725051 -2.9725051 6.7162779e-08 -6.9651453e-08 4.5478755e-09 2.6659192e-07 -2.9725051 0 1271800 -2.9725051 -2.9725051 1.2609945e-09 2.7203616e-09 1.9193e-09 -8.5667809e-10 -2.9725051 0 1271900 -2.9725051 -2.9725051 1.7488608e-09 2.3637437e-10 1.9315399e-09 3.0786681e-09 -2.9725051 0 1271909 -2.9725051 -2.9725051 -1.8397704e-09 -2.3472084e-09 -1.228761e-09 -1.9433419e-09 -2.9725051 0 Loop time of 7.31678 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9724949914 -2.97250508711 -2.97250508711 Force two-norm initial, final = 0.00706611 4.53817e-12 Force max component initial, final = 0.0068001 3.23108e-12 Final line search alpha, max atom move = 1 3.23108e-12 Iterations, force evaluations = 1097 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0987 | 7.0987 | 7.0987 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056031 | 0.056031 | 0.056031 | 0.0 | 0.77 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.02 Other | | 0.1606 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271909 -2.9723411 -2.9723411 0.67157811 -0.17350441 0.10704681 2.0811919 -2.9723411 0 1272000 -2.9723429 -2.9723429 0.0064135052 -0.013074211 0.028553026 0.0037617005 -2.9723429 0 1272100 -2.9723429 -2.9723429 -0.00032783274 8.1896084e-05 0.0015732755 -0.0026386698 -2.9723429 0 1272200 -2.9723429 -2.9723429 -5.7102833e-05 -1.5137831e-05 -8.308364e-05 -7.3087027e-05 -2.9723429 0 1272279 -2.9723429 -2.9723429 -2.1817352e-07 9.5961619e-07 -1.2397509e-06 -3.7438586e-07 -2.9723429 0 Loop time of 2.39774 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97234112405 -2.97234294699 -2.97234294699 Force two-norm initial, final = 0.00296755 3.40054e-09 Force max component initial, final = 0.00286485 1.70666e-09 Final line search alpha, max atom move = 0.5 8.53328e-10 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3266 | 2.3266 | 2.3266 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018206 | 0.018206 | 0.018206 | 0.0 | 0.76 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Other | | 0.05254 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272279 -2.972401 -2.972401 -0.15347971 0.19848357 0.0051799044 -0.66410261 -2.972401 0 1272300 -2.9724012 -2.9724012 -0.029100394 0.019271297 0.016701366 -0.12327384 -2.9724012 0 1272400 -2.9724012 -2.9724012 -0.00034407745 -0.00046896604 0.0008596801 -0.0014229464 -2.9724012 0 1272500 -2.9724012 -2.9724012 -0.00021001282 -0.00030325894 0.00023435318 -0.0005611327 -2.9724012 0 1272531 -2.9724012 -2.9724012 5.9125643e-05 6.267792e-05 0.00023527679 -0.00012057778 -2.9724012 0 Loop time of 1.67122 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97240104503 -2.97240124652 -2.97240124652 Force two-norm initial, final = 0.000984246 3.75107e-07 Force max component initial, final = 0.000914215 3.23882e-07 Final line search alpha, max atom move = 1 3.23882e-07 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6208 | 1.6208 | 1.6208 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 0.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Other | | 0.03726 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272531 -2.9726762 -2.9726762 -1.1393816 0.29017684 -0.19104497 -3.5172766 -2.9726762 0 1272600 -2.9726814 -2.9726814 0.022916547 0.028016076 -0.0010172538 0.041750818 -2.9726814 0 1272700 -2.9726814 -2.9726814 0.0026315564 0.005011395 0.00087981078 0.0020034633 -2.9726814 0 1272800 -2.9726814 -2.9726814 0.00075415196 0.0014547634 0.00028197224 0.00052572026 -2.9726814 0 1272846 -2.9726814 -2.9726814 0.00036788087 0.00053673804 -0.00012815213 0.00069505671 -2.9726814 0 Loop time of 2.11419 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97267621794 -2.97268144067 -2.97268144067 Force two-norm initial, final = 0.00500872 1.31211e-06 Force max component initial, final = 0.00484188 9.56812e-07 Final line search alpha, max atom move = 1 9.56812e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0503 | 2.0503 | 2.0503 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 0.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.02 Other | | 0.04726 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272846 -2.9731689 -2.9731689 -1.9069598 0.6411343 -0.28188705 -6.0801268 -2.9731689 0 1272900 -2.973185 -2.973185 0.37899356 0.22508492 0.42648631 0.48540944 -2.973185 0 1273000 -2.9731853 -2.9731853 0.01182676 0.011105225 0.016186636 0.0081884197 -2.9731853 0 1273100 -2.9731853 -2.9731853 0.00030610589 0.00037210109 0.00027369749 0.0002725191 -2.9731853 0 1273200 -2.9731853 -2.9731853 5.439087e-09 1.3523763e-06 -8.1847597e-07 -5.1758304e-07 -2.9731853 0 1273216 -2.9731853 -2.9731853 9.9431322e-07 9.4657199e-07 -8.3573375e-07 2.8721014e-06 -2.9731853 0 Loop time of 2.44761 on 1 procs for 370 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97316890183 -2.97318530726 -2.97318530726 Force two-norm initial, final = 0.00868359 9.6074e-09 Force max component initial, final = 0.00836912 3.95337e-09 Final line search alpha, max atom move = 0.5 1.97668e-09 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3712 | 2.3712 | 2.3712 | 0.0 | 96.88 Neigh | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.10 Comm | 0.019124 | 0.019124 | 0.019124 | 0.0 | 0.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.02 Other | | 0.05428 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1273216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273216 -2.9738829 -2.9738829 -2.7496988 0.84200773 -0.43221747 -8.6588868 -2.9738829 0 1273300 -2.9739167 -2.9739167 -0.015798523 -0.092793948 -0.0069916848 0.052390062 -2.9739167 0 1273400 -2.9739168 -2.9739168 0.081287335 0.14460999 0.047673669 0.051578348 -2.9739168 0 1273500 -2.9739168 -2.9739168 0.0024529966 -0.0049906012 0.0049138134 0.0074357776 -2.9739168 0 1273600 -2.9739168 -2.9739168 -5.8926624e-05 -0.0028939304 0.0030416183 -0.00032446778 -2.9739168 0 1273700 -2.9739168 -2.9739168 0.00025679807 0.00044826291 -0.00020654448 0.00052867578 -2.9739168 0 1273800 -2.9739168 -2.9739168 -1.7815084e-06 -2.2210548e-06 -4.252358e-07 -2.6982346e-06 -2.9739168 0 1273900 -2.9739168 -2.9739168 7.1986156e-09 -1.067787e-08 -2.0085764e-08 5.2359481e-08 -2.9739168 0 1273920 -2.9739168 -2.9739168 -3.7862991e-09 -9.302654e-09 -9.130271e-10 -1.143216e-09 -2.9739168 0 Loop time of 4.69967 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97388286728 -2.97391683851 -2.97391683851 Force two-norm initial, final = 0.0123601 2.96088e-11 Force max component initial, final = 0.0119168 1.27996e-11 Final line search alpha, max atom move = 0.5 6.39981e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5574 | 4.5574 | 4.5574 | 0.0 | 96.97 Neigh | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.04 Comm | 0.03616 | 0.03616 | 0.03616 | 0.0 | 0.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.1034 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1273920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273920 -2.9748241 -2.9748241 -3.5755734 0.98383229 -0.56286357 -11.147689 -2.9748241 0 1274000 -2.9748811 -2.9748811 -0.17313738 -0.33611178 -0.06175093 -0.12154943 -2.9748811 0 1274100 -2.9748816 -2.9748816 0.06773913 0.088891315 0.13547654 -0.021150469 -2.9748816 0 1274200 -2.9748816 -2.9748816 0.0028426932 0.0045444031 0.0016230733 0.0023606032 -2.9748816 0 1274300 -2.9748816 -2.9748816 0.00015990517 0.0005654464 0.0002009806 -0.0002867115 -2.9748816 0 1274400 -2.9748816 -2.9748816 -0.00019353048 4.6062185e-05 1.6500634e-05 -0.00064315425 -2.9748816 0 1274500 -2.9748816 -2.9748816 -0.00022475846 -0.00016042837 -0.0001294352 -0.00038441182 -2.9748816 0 1274600 -2.9748816 -2.9748816 -1.4203873e-05 -1.4293324e-05 -1.560591e-05 -1.2712386e-05 -2.9748816 0 1274624 -2.9748816 -2.9748816 1.3085974e-07 6.9332912e-07 1.1280185e-06 -1.4287684e-06 -2.9748816 0 Loop time of 4.62563 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97482409349 -2.97488161588 -2.97488161588 Force two-norm initial, final = 0.0159027 3.2279e-09 Force max component initial, final = 0.0153386 1.9659e-09 Final line search alpha, max atom move = 0.5 9.82952e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4835 | 4.4835 | 4.4835 | 0.0 | 96.93 Neigh | 0.0024629 | 0.0024629 | 0.0024629 | 0.0 | 0.05 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 0.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.02 Other | | 0.1028 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1274624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274624 -2.9759964 -2.9759964 -4.3378386 1.1590727 -0.6741714 -13.498417 -2.9759964 0 1274700 -2.9760802 -2.9760802 -1.112021 -1.192236 -0.96911797 -1.1747089 -2.9760802 0 1274800 -2.9760825 -2.9760825 -0.088893706 -0.10813793 -0.078523239 -0.080019945 -2.9760825 0 1274900 -2.9760826 -2.9760826 -0.027296997 -0.036156649 -0.023829473 -0.021904871 -2.9760826 0 1275000 -2.9760826 -2.9760826 -0.00014292082 0.0049085255 0.0010216507 -0.0063589386 -2.9760826 0 1275100 -2.9760826 -2.9760826 -0.0032079677 -0.0028401795 -0.0015297586 -0.0052539651 -2.9760826 0 1275200 -2.9760826 -2.9760826 -0.00011224571 -0.00015950751 -0.00020017057 2.2940936e-05 -2.9760826 0 1275300 -2.9760826 -2.9760826 -2.8838477e-05 -0.00013002984 -5.7136356e-05 0.00010065076 -2.9760826 0 1275327 -2.9760826 -2.9760826 -6.2403822e-07 3.9015964e-07 4.2721798e-07 -2.6894923e-06 -2.9760826 0 Loop time of 4.67323 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97599640675 -2.97608263098 -2.97608263098 Force two-norm initial, final = 0.019255 1.41224e-08 Force max component initial, final = 0.0185675 3.69952e-09 Final line search alpha, max atom move = 0.5 1.84976e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5304 | 4.5304 | 4.5304 | 0.0 | 96.94 Neigh | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.04 Comm | 0.036279 | 0.036279 | 0.036279 | 0.0 | 0.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.1039 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 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 : 1275327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275327 -2.9773976 -2.9773976 -5.0486596 1.2268978 -0.7888374 -15.584039 -2.9773976 0 1275400 -2.9775117 -2.9775117 -0.14378218 -0.54965066 -0.1761054 0.29440952 -2.9775117 0 1275500 -2.9775161 -2.9775161 -0.036633294 0.058535217 -0.056718591 -0.11171651 -2.9775161 0 1275600 -2.9775163 -2.9775163 0.0031301979 0.018228247 -0.0279517 0.019114047 -2.9775163 0 1275700 -2.9775163 -2.9775163 -0.0098148444 -0.0064949888 0.013326094 -0.036275638 -2.9775163 0 1275800 -2.9775163 -2.9775163 0.002496834 -0.0016348895 0.0034453117 0.0056800798 -2.9775163 0 1275900 -2.9775163 -2.9775163 -0.0042031561 -0.0049549566 0.00032061301 -0.0079751246 -2.9775163 0 1276000 -2.9775163 -2.9775163 0.0012023376 -0.00022034866 0.00092356062 0.0029038009 -2.9775163 0 1276100 -2.9775163 -2.9775163 -0.00028505236 -0.00038518752 -0.00071822195 0.0002482524 -2.9775163 0 1276200 -2.9775163 -2.9775163 -3.2403771e-06 -4.738456e-06 -2.0720256e-06 -2.9106497e-06 -2.9775163 0 1276300 -2.9775163 -2.9775163 -5.0423031e-07 -4.3369949e-07 -5.0993246e-07 -5.6905899e-07 -2.9775163 0 1276389 -2.9775163 -2.9775163 2.8081189e-10 3.7483406e-09 -5.2941742e-09 2.3882692e-09 -2.9775163 0 Loop time of 6.84922 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97739761233 -2.97751631347 -2.97751631347 Force two-norm initial, final = 0.0222278 1.0207e-11 Force max component initial, final = 0.0214287 7.27702e-12 Final line search alpha, max atom move = 0.5 3.63851e-12 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6388 | 6.6388 | 6.6388 | 0.0 | 96.93 Neigh | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.04 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 0.78 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.02 Other | | 0.153 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 1276389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276389 -2.9790133 -2.9790133 -5.6091083 1.2584554 -0.81666771 -17.269113 -2.9790133 0 1276400 -2.9791289 -2.9791289 0.55348592 0.046889281 -0.53655438 2.1501229 -2.9791289 0 1276500 -2.979158 -2.979158 0.31906301 0.87135447 -0.43652048 0.52235504 -2.979158 0 1276600 -2.9791629 -2.9791629 0.041333644 0.22142332 -0.21393467 0.11651228 -2.9791629 0 1276700 -2.9791631 -2.9791631 0.0095865724 0.053020843 -0.029423008 0.005161882 -2.9791631 0 1276800 -2.9791631 -2.9791631 0.016127397 0.031981461 0.012139731 0.0042609994 -2.9791631 0 1276900 -2.9791632 -2.9791632 -0.019053744 -0.012932674 -0.023936317 -0.020292242 -2.9791632 0 1277000 -2.9791632 -2.9791632 0.0029155871 -0.0056001614 0.0080126212 0.0063343015 -2.9791632 0 1277100 -2.9791632 -2.9791632 5.8189467e-05 -0.004541857 0.00045876599 0.0042576594 -2.9791632 0 1277200 -2.9791632 -2.9791632 -0.00025290444 -0.00014478089 2.2833527e-06 -0.00061621579 -2.9791632 0 1277240 -2.9791632 -2.9791632 -9.5114751e-06 6.8347488e-08 -9.7140302e-06 -1.8888743e-05 -2.9791632 0 Loop time of 5.72342 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97901333756 -2.97916316248 -2.97916316248 Force two-norm initial, final = 0.0246311 4.31962e-08 Force max component initial, final = 0.0237358 2.59628e-08 Final line search alpha, max atom move = 0.5 1.29814e-08 Iterations, force evaluations = 851 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5506 | 5.5506 | 5.5506 | 0.0 | 96.98 Neigh | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 0.04 Comm | 0.043242 | 0.043242 | 0.043242 | 0.0 | 0.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.1264 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 1277240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277240 -2.9807968 -2.9807968 -6.2171968 0.99294828 -0.87746569 -18.767073 -2.9807968 0 1277300 -2.9809575 -2.9809575 -0.54604833 -0.12712869 -0.86420139 -0.64681491 -2.9809575 0 1277400 -2.9809705 -2.9809705 -0.1570556 -0.59724752 0.041324648 0.084756079 -2.9809705 0 1277500 -2.9809719 -2.9809719 -0.22468288 -0.16054634 -0.40737962 -0.10612267 -2.9809719 0 1277600 -2.9809723 -2.9809723 -0.007732901 0.069958174 -0.059738764 -0.033418112 -2.9809723 0 1277700 -2.9809723 -2.9809723 0.015063371 0.027408465 -0.008226429 0.026008076 -2.9809723 0 1277800 -2.9809723 -2.9809723 0.0016471329 0.0030102508 -0.0042481042 0.006179252 -2.9809723 0 1277900 -2.9809723 -2.9809723 0.00030805824 0.00098247191 -0.00072763166 0.00066933446 -2.9809723 0 1277946 -2.9809723 -2.9809723 -9.9788183e-08 -3.1066926e-06 4.051485e-06 -1.244157e-06 -2.9809723 0 Loop time of 4.76 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98079684418 -2.9809723006 -2.9809723006 Force two-norm initial, final = 0.0267147 1.11509e-07 Force max component initial, final = 0.025783 2.56941e-08 Final line search alpha, max atom move = 0.5 1.28471e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6143 | 4.6143 | 4.6143 | 0.0 | 96.94 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.08 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.1046 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277946 -2.9826593 -2.9826593 -6.2488042 0.73744759 -0.77257863 -18.711282 -2.9826593 0 1278000 -2.9828234 -2.9828234 -0.37118707 0.50153745 -1.9498773 0.33477869 -2.9828234 0 1278100 -2.9828369 -2.9828369 -0.094767479 0.58912718 -0.41174765 -0.46168196 -2.9828369 0 1278200 -2.9828391 -2.9828391 0.054384935 -0.049682889 0.20770138 0.0051363138 -2.9828391 0 1278300 -2.9828394 -2.9828394 -0.026163822 -0.028975032 -0.0283024 -0.021214035 -2.9828394 0 1278400 -2.9828394 -2.9828394 -0.015366314 0.0068350282 0.012846733 -0.065780704 -2.9828394 0 1278500 -2.9828394 -2.9828394 -0.00068450736 -0.0011588067 -0.0027058628 0.0018111474 -2.9828394 0 1278600 -2.9828394 -2.9828394 8.4684024e-05 -1.9859008e-05 0.00034413577 -7.0224693e-05 -2.9828394 0 1278650 -2.9828394 -2.9828394 1.9754364e-05 5.0038766e-05 -8.2751521e-06 1.749948e-05 -2.9828394 0 Loop time of 4.79322 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98265931414 -2.98283944191 -2.98283944191 Force two-norm initial, final = 0.0266417 7.98182e-08 Force max component initial, final = 0.0256938 6.86707e-08 Final line search alpha, max atom move = 0.5 3.43353e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6439 | 4.6439 | 4.6439 | 0.0 | 96.88 Neigh | 0.0053408 | 0.0053408 | 0.0053408 | 0.0 | 0.11 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1061 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278650 -2.984434 -2.984434 -5.8769999 0.30171396 -0.58814656 -17.344567 -2.984434 0 1278700 -2.9845857 -2.9845857 -0.37394028 -0.91974154 -0.2681982 0.066118901 -2.9845857 0 1278800 -2.9845894 -2.9845894 -0.0099838164 0.011239723 -0.074749056 0.033557883 -2.9845894 0 1278900 -2.9845894 -2.9845894 0.0081586991 -0.0018832747 0.054403475 -0.028044103 -2.9845894 0 1279000 -2.9845894 -2.9845894 -0.0079012502 -0.00046689286 -0.034736599 0.011499741 -2.9845894 0 1279100 -2.9845894 -2.9845894 -0.0043860231 -0.0095349543 0.0034102363 -0.0070333513 -2.9845894 0 1279200 -2.9845894 -2.9845894 -0.00063940177 -0.001321805 0.0038575041 -0.0044539044 -2.9845894 0 1279300 -2.9845894 -2.9845894 0.0003206788 0.00074044958 0.00078910646 -0.00056751965 -2.9845894 0 1279356 -2.9845894 -2.9845894 -3.3370234e-06 -3.8830199e-06 -2.4966443e-06 -3.631406e-06 -2.9845894 0 Loop time of 4.69095 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98443395493 -2.98458942661 -2.98458942661 Force two-norm initial, final = 0.0246798 2.28479e-07 Force max component initial, final = 0.0238058 4.12873e-08 Final line search alpha, max atom move = 0.5 2.06437e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5463 | 4.5463 | 4.5463 | 0.0 | 96.92 Neigh | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.05 Comm | 0.036532 | 0.036532 | 0.036532 | 0.0 | 0.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.1047 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279356 -2.9858805 -2.9858805 -4.6856118 -0.26554079 -0.12380153 -13.667493 -2.9858805 0 1279400 -2.9859702 -2.9859702 0.26466805 1.2253124 -0.10935303 -0.32195523 -2.9859702 0 1279500 -2.9859765 -2.9859765 -0.034715122 -0.27913323 0.16067678 0.014311084 -2.9859765 0 1279600 -2.9859772 -2.9859772 -0.018509601 -0.027898897 0.022677052 -0.050306957 -2.9859772 0 1279700 -2.9859773 -2.9859773 0.035520585 0.055168853 0.016134051 0.035258853 -2.9859773 0 1279800 -2.9859773 -2.9859773 0.0016972615 0.0023553807 0.0039390592 -0.0012026555 -2.9859773 0 1279900 -2.9859773 -2.9859773 5.2894567e-06 -0.0001107095 -6.6812172e-05 0.00019339004 -2.9859773 0 1280000 -2.9859773 -2.9859773 -1.5069825e-06 3.9794038e-05 2.0042517e-05 -6.4357503e-05 -2.9859773 0 1280060 -2.9859773 -2.9859773 -1.4695073e-06 1.3685315e-06 1.489173e-06 -7.2662264e-06 -2.9859773 0 Loop time of 4.73285 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.985880549 -2.98597732179 -2.98597732179 Force two-norm initial, final = 0.0194536 1.16871e-08 Force max component initial, final = 0.0187509 9.96952e-09 Final line search alpha, max atom move = 0.5 4.98476e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5892 | 4.5892 | 4.5892 | 0.0 | 96.97 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.04 Comm | 0.036455 | 0.036455 | 0.036455 | 0.0 | 0.77 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.01 Other | | 0.1046 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280060 -2.9867155 -2.9867155 -2.6502813 -0.89975321 0.60633285 -7.6574235 -2.9867155 0 1280100 -2.986743 -2.986743 0.38067642 0.43513879 0.3828377 0.32405277 -2.986743 0 1280200 -2.9867449 -2.9867449 0.040788634 -0.17067362 -0.053713908 0.34675343 -2.9867449 0 1280300 -2.986745 -2.986745 -0.028423114 -0.037519345 -0.035831116 -0.011918879 -2.986745 0 1280400 -2.986745 -2.986745 -0.0026564758 0.0028762244 0.00092442345 -0.011770075 -2.986745 0 1280500 -2.986745 -2.986745 -0.0019440185 -0.00012415429 -0.0062824164 0.00057451525 -2.986745 0 1280600 -2.986745 -2.986745 -3.2760465e-06 -2.0786544e-05 -4.4792995e-07 1.1406334e-05 -2.986745 0 1280638 -2.986745 -2.986745 -3.1614316e-05 -6.8420232e-05 -2.63195e-05 -1.0321733e-07 -2.986745 0 Loop time of 3.97171 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98671547705 -2.98674503392 -2.98674503392 Force two-norm initial, final = 0.0110015 1.00811e-07 Force max component initial, final = 0.010502 9.38186e-08 Final line search alpha, max atom move = 1 9.38186e-08 Iterations, force evaluations = 578 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8509 | 3.8509 | 3.8509 | 0.0 | 96.96 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.05 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 0.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.02 Other | | 0.08798 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280638 -2.9867403 -2.9867403 -0.026623822 -1.5274481 1.3304067 0.11716989 -2.9867403 0 1280700 -2.9867404 -2.9867404 0.0043088323 0.00097285752 0.0058592287 0.0060944108 -2.9867404 0 1280800 -2.9867404 -2.9867404 -9.201789e-06 -8.3764512e-05 8.2054131e-05 -2.5894985e-05 -2.9867404 0 1280900 -2.9867404 -2.9867404 -6.2456068e-05 -7.1021169e-05 -1.8795451e-06 -0.00011446749 -2.9867404 0 1280997 -2.9867404 -2.9867404 1.5136175e-09 -3.4987039e-10 4.6461443e-09 2.4457864e-10 -2.9867404 0 Loop time of 2.38764 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98674028467 -2.98674041653 -2.98674041653 Force two-norm initial, final = 0.00278254 1.09618e-10 Force max component initial, final = 0.00209451 2.14697e-11 Final line search alpha, max atom move = 0.5 1.07348e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3171 | 2.3171 | 2.3171 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.76 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.02 Other | | 0.05192 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280997 -2.9859859 -2.9859859 2.7067236 -1.9737494 2.0390357 8.0548846 -2.9859859 0 1281000 -2.9859893 -2.9859893 2.819745 1.7669868 -0.10481323 6.7970614 -2.9859893 0 1281100 -2.9860151 -2.9860151 -0.026523638 -0.070882861 0.029139757 -0.037827811 -2.9860151 0 1281200 -2.9860151 -2.9860151 0.00088359995 0.0031373534 -1.0618642e-05 -0.0004759349 -2.9860151 0 1281300 -2.9860151 -2.9860151 -2.2471628e-05 -1.7158872e-05 -2.2392161e-05 -2.7863851e-05 -2.9860151 0 1281351 -2.9860151 -2.9860151 -5.3133338e-07 3.2411886e-06 -2.1527887e-06 -2.6824001e-06 -2.9860151 0 Loop time of 2.38962 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98598588004 -2.98601508675 -2.98601508675 Force two-norm initial, final = 0.0120943 9.23815e-09 Force max component initial, final = 0.0110452 4.4458e-09 Final line search alpha, max atom move = 0.5 2.2229e-09 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3152 | 2.3152 | 2.3152 | 0.0 | 96.89 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.10 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Other | | 0.0531 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281351 -2.9847052 -2.9847052 4.6333135 -2.3879639 2.5186639 13.76924 -2.9847052 0 1281400 -2.9847857 -2.9847857 0.41243182 0.84344632 -0.13161561 0.52546475 -2.9847857 0 1281500 -2.9847888 -2.9847888 -0.037863133 -0.10155468 -0.011930927 -0.0001037924 -2.9847888 0 1281600 -2.9847888 -2.9847888 0.00036438707 0.0012850423 0.0044914629 -0.0046833439 -2.9847888 0 1281700 -2.9847888 -2.9847888 0.00028203291 0.00065374923 -0.00084201207 0.0010343616 -2.9847888 0 1281704 -2.9847888 -2.9847888 1.5994556e-05 0.00010358811 -0.00010411904 4.8514589e-05 -2.9847888 0 Loop time of 2.30214 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98470519314 -2.98478880518 -2.98478880518 Force two-norm initial, final = 0.0201702 3.0621e-07 Force max component initial, final = 0.0188841 1.42823e-07 Final line search alpha, max atom move = 0.5 7.14114e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2296 | 2.2296 | 2.2296 | 0.0 | 96.85 Neigh | 0.0035532 | 0.0035532 | 0.0035532 | 0.0 | 0.15 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.77 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.05074 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281704 -2.9831942 -2.9831942 5.7443243 -2.4102579 2.6455841 16.997647 -2.9831942 0 1281800 -2.9833126 -2.9833126 -0.50065661 -0.85055556 -0.18511212 -0.46630216 -2.9833126 0 1281900 -2.9833159 -2.9833159 -0.13407453 0.031785922 -0.29060492 -0.1434046 -2.9833159 0 1282000 -2.9833165 -2.9833165 -0.12810815 -0.24967111 -0.012703333 -0.12195001 -2.9833165 0 1282100 -2.9833167 -2.9833167 0.03461165 0.035768856 0.03747881 0.030587285 -2.9833167 0 1282200 -2.9833167 -2.9833167 -0.0075061375 -0.0048595248 -0.0088795931 -0.0087792947 -2.9833167 0 1282300 -2.9833167 -2.9833167 0.0018166293 0.0016405989 0.0011783026 0.0026309866 -2.9833167 0 1282400 -2.9833167 -2.9833167 -0.00021941875 -0.00022582322 -3.4671702e-06 -0.00042896585 -2.9833167 0 1282426 -2.9833167 -2.9833167 3.8360789e-06 4.2122642e-06 5.0710246e-06 2.224948e-06 -2.9833167 0 Loop time of 4.67473 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98319416281 -2.98331666591 -2.98331666591 Force two-norm initial, final = 0.024679 2.38216e-08 Force max component initial, final = 0.0233183 6.95859e-09 Final line search alpha, max atom move = 0.5 3.4793e-09 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5264 | 4.5264 | 4.5264 | 0.0 | 96.83 Neigh | 0.006243 | 0.006243 | 0.006243 | 0.0 | 0.13 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.79 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282426 -2.9843446 -2.9843446 -3.8129315 -0.76297764 0.34923924 -11.025056 -2.9843446 0 1282500 -2.9844047 -2.9844047 -0.21144587 -0.064321029 -0.90526877 0.3352522 -2.9844047 0 1282600 -2.984405 -2.984405 -0.063119558 -0.110756 -0.06531822 -0.013284459 -2.984405 0 1282700 -2.9844051 -2.9844051 -0.0018374641 -0.0070048265 0.014653677 -0.013161242 -2.9844051 0 1282800 -2.9844051 -2.9844051 -0.00099741467 -0.00095795948 -0.0007239274 -0.0013103571 -2.9844051 0 1282900 -2.9844051 -2.9844051 -0.00055492845 -9.553644e-05 -0.0012002808 -0.00036896814 -2.9844051 0 1283000 -2.9844051 -2.9844051 -9.4731707e-05 4.0436202e-05 -0.00016403746 -0.00016059387 -2.9844051 0 1283100 -2.9844051 -2.9844051 -2.9062525e-06 -5.2315639e-06 -1.8514728e-06 -1.6357209e-06 -2.9844051 0 1283130 -2.9844051 -2.9844051 1.2258542e-06 -1.5253011e-06 3.98038e-06 1.2224837e-06 -2.9844051 0 Loop time of 4.7198 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98434464246 -2.98440506219 -2.98440506219 Force two-norm initial, final = 0.0157247 8.98928e-09 Force max component initial, final = 0.0151302 5.46074e-09 Final line search alpha, max atom move = 0.5 2.73037e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5773 | 4.5773 | 4.5773 | 0.0 | 96.98 Neigh | 0.0035379 | 0.0035379 | 0.0035379 | 0.0 | 0.07 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 0.75 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283130 -2.9828448 -2.9828448 5.7288778 -2.628684 2.9512972 16.86402 -2.9828448 0 1283200 -2.9829596 -2.9829596 -0.88833465 -1.0109043 -0.38718666 -1.266913 -2.9829596 0 1283300 -2.9829628 -2.9829628 -0.089553549 -0.039375723 -0.044438106 -0.18484682 -2.9829628 0 1283400 -2.9829629 -2.9829629 -0.080239065 -0.072174332 -0.052859512 -0.11568335 -2.9829629 0 1283500 -2.982963 -2.982963 -0.00061025628 -0.0028658392 -0.0034584431 0.0044935134 -2.982963 0 1283600 -2.982963 -2.982963 0.00041411828 0.0028838746 -0.001987825 0.00034630522 -2.982963 0 1283700 -2.982963 -2.982963 0.00012760653 0.00029199282 -0.00012082327 0.00021165003 -2.982963 0 1283800 -2.982963 -2.982963 1.6272747e-05 1.0311235e-05 -4.1950738e-05 8.0457744e-05 -2.982963 0 1283836 -2.982963 -2.982963 -5.3776026e-09 -1.1205173e-07 8.083514e-08 1.5083786e-08 -2.982963 0 Loop time of 4.76888 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.982844793 -2.98296297665 -2.98296297665 Force two-norm initial, final = 0.0245819 1.06299e-08 Force max component initial, final = 0.023137 2.9681e-09 Final line search alpha, max atom move = 0.5 1.48405e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6228 | 4.6228 | 4.6228 | 0.0 | 96.94 Neigh | 0.0064621 | 0.0064621 | 0.0064621 | 0.0 | 0.14 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 0.75 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.02 Other | | 0.1031 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283836 -2.9814733 -2.9814733 5.4659211 -2.4286963 2.6349186 16.191541 -2.9814733 0 1283900 -2.98158 -2.98158 -0.17380689 -0.20103318 -0.14794277 -0.17244473 -2.98158 0 1284000 -2.9815825 -2.9815825 -0.015120273 -0.018782042 -0.0054091447 -0.021169633 -2.9815825 0 1284100 -2.9815825 -2.9815825 -0.0063007062 -0.016309376 -0.0020051656 -0.00058757684 -2.9815825 0 1284200 -2.9815825 -2.9815825 0.00039119029 -0.00013220428 0.00020725579 0.0010985194 -2.9815825 0 1284300 -2.9815825 -2.9815825 0.00088645932 0.0028584298 -6.3439217e-05 -0.00013561263 -2.9815825 0 1284313 -2.9815825 -2.9815825 -3.0424258e-05 -9.4185605e-05 -3.489482e-05 3.7807651e-05 -2.9815825 0 Loop time of 3.10065 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98147328199 -2.98158251261 -2.98158251261 Force two-norm initial, final = 0.0235479 2.05712e-07 Force max component initial, final = 0.0222222 1.29325e-07 Final line search alpha, max atom move = 1 1.29325e-07 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.003 | 3.003 | 3.003 | 0.0 | 96.85 Neigh | 0.0060029 | 0.0060029 | 0.0060029 | 0.0 | 0.19 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 0.76 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.02 Other | | 0.06731 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284313 -2.9802709 -2.9802709 4.9025711 -2.0188893 2.2204445 14.506158 -2.9802709 0 1284400 -2.9803576 -2.9803576 0.37071265 0.61158732 0.42770842 0.072842222 -2.9803576 0 1284500 -2.980358 -2.980358 0.0057561976 0.060631048 -0.072422123 0.029059668 -2.980358 0 1284600 -2.980358 -2.980358 -0.041405427 -0.036161099 -0.023094967 -0.064960216 -2.980358 0 1284700 -2.9803581 -2.9803581 0.0016281551 0.019869598 -0.013097231 -0.0018879016 -2.9803581 0 1284800 -2.9803581 -2.9803581 0.010122562 0.0070073149 0.013475528 0.0098848439 -2.9803581 0 1284900 -2.9803581 -2.9803581 -0.0014469114 -0.0081583126 0.00011054159 0.0037070369 -2.9803581 0 1285000 -2.9803581 -2.9803581 -0.0022692421 -0.00097628245 -0.0030019932 -0.0028294507 -2.9803581 0 1285100 -2.9803581 -2.9803581 0.00034971317 0.00022379136 -1.1426917e-05 0.00083677506 -2.9803581 0 1285200 -2.9803581 -2.9803581 0.00013115342 3.9019548e-05 9.8803741e-05 0.00025563697 -2.9803581 0 1285300 -2.9803581 -2.9803581 4.3659459e-05 2.1542489e-05 2.9081131e-05 8.0354756e-05 -2.9803581 0 1285400 -2.9803581 -2.9803581 -7.5224718e-06 -1.9112117e-06 -9.6066521e-06 -1.1049552e-05 -2.9803581 0 1285500 -2.9803581 -2.9803581 2.6940426e-07 -5.6401298e-08 2.5443797e-07 6.1017612e-07 -2.9803581 0 1285537 -2.9803581 -2.9803581 2.5967553e-07 1.9479234e-07 1.4148659e-07 4.4274765e-07 -2.9803581 0 Loop time of 8.06116 on 1 procs for 1224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98027089397 -2.98035805862 -2.98035805862 Force two-norm initial, final = 0.0210305 6.92851e-10 Force max component initial, final = 0.0199161 6.07848e-10 Final line search alpha, max atom move = 1 6.07848e-10 Iterations, force evaluations = 1224 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8203 | 7.8203 | 7.8203 | 0.0 | 97.01 Neigh | 0.0035429 | 0.0035429 | 0.0035429 | 0.0 | 0.04 Comm | 0.06057 | 0.06057 | 0.06057 | 0.0 | 0.75 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.02 Other | | 0.1752 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285537 -2.9792806 -2.9792806 4.0406235 -1.7328632 1.7749522 12.079782 -2.9792806 0 1285600 -2.9793374 -2.9793374 -0.087548502 0.027029274 0.37905354 -0.66872832 -2.9793374 0 1285700 -2.979341 -2.979341 0.22886607 0.26160495 0.27163408 0.15335918 -2.979341 0 1285800 -2.9793412 -2.9793412 -0.027293762 -0.0015105204 -0.1383974 0.058026636 -2.9793412 0 1285900 -2.9793413 -2.9793413 -0.076214982 -0.10530684 -0.065738162 -0.057599947 -2.9793413 0 1286000 -2.9793413 -2.9793413 -0.001815897 -0.0048426861 -0.001107859 0.00050285428 -2.9793413 0 1286100 -2.9793413 -2.9793413 -1.7067078e-05 -2.7898849e-05 -4.2256777e-05 1.8954392e-05 -2.9793413 0 1286200 -2.9793413 -2.9793413 3.1189301e-07 -1.2175658e-06 -1.4073874e-05 1.6227119e-05 -2.9793413 0 1286299 -2.9793413 -2.9793413 -4.1297517e-08 1.0015553e-08 -6.3160342e-08 -7.0747762e-08 -2.9793413 0 Loop time of 5.0447 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97928056296 -2.97934129125 -2.97934129125 Force two-norm initial, final = 0.0175049 1.42031e-10 Force max component initial, final = 0.0165902 9.71618e-11 Final line search alpha, max atom move = 1 9.71618e-11 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8922 | 4.8922 | 4.8922 | 0.0 | 96.98 Neigh | 0.0035148 | 0.0035148 | 0.0035148 | 0.0 | 0.07 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 0.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.01 Other | | 0.1098 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286299 -2.9785188 -2.9785188 3.1668174 -1.2841325 1.3704473 9.4141375 -2.9785188 0 1286300 -2.9785208 -2.9785208 -2.0243071 -2.7080766 -1.9729764 -1.3918682 -2.9785208 0 1286400 -2.9785549 -2.9785549 -0.15024713 -0.37222901 -0.18819763 0.10968524 -2.9785549 0 1286500 -2.9785556 -2.9785556 0.11971152 0.15184297 0.13483121 0.072460378 -2.9785556 0 1286600 -2.9785556 -2.9785556 -0.011674766 0.0020363245 -0.0039487005 -0.033111923 -2.9785556 0 1286700 -2.9785556 -2.9785556 0.027066432 0.014181169 0.042418576 0.024599552 -2.9785556 0 1286785 -2.9785556 -2.9785556 0.00011196652 -2.351994e-05 0.00023318191 0.00012623761 -2.9785556 0 Loop time of 3.13086 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97851881434 -2.97855560637 -2.97855560637 Force two-norm initial, final = 0.0136187 4.34128e-07 Force max component initial, final = 0.0129328 3.20399e-07 Final line search alpha, max atom move = 0.5 1.60199e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0352 | 3.0352 | 3.0352 | 0.0 | 96.94 Neigh | 0.0035079 | 0.0035079 | 0.0035079 | 0.0 | 0.11 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.01 Other | | 0.06772 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286785 -2.9779924 -2.9779924 2.2554965 -0.78671908 0.9604563 6.5927522 -2.9779924 0 1286800 -2.9780075 -2.9780075 -0.6759455 -1.2022876 -1.3902178 0.56466886 -2.9780075 0 1286900 -2.9780104 -2.9780104 -0.28083683 -0.21717597 -0.2603056 -0.36502892 -2.9780104 0 1287000 -2.9780105 -2.9780105 -0.0032339446 -0.00088358619 -0.0006190462 -0.0081992014 -2.9780105 0 1287100 -2.9780105 -2.9780105 -0.0010311243 0.00011299591 0.00040241014 -0.003608779 -2.9780105 0 1287200 -2.9780105 -2.9780105 6.9542852e-05 -0.00016118178 0.00015164999 0.00021816034 -2.9780105 0 1287300 -2.9780105 -2.9780105 -7.0365919e-06 -1.0517718e-05 -8.0280641e-06 -2.5639933e-06 -2.9780105 0 1287400 -2.9780105 -2.9780105 -1.0702429e-07 5.0176236e-07 -1.3748835e-08 -8.0908639e-07 -2.9780105 0 1287464 -2.9780105 -2.9780105 8.1547511e-10 4.0914742e-09 1.9438564e-09 -3.5889052e-09 -2.9780105 0 Loop time of 4.45621 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97799241612 -2.97801047298 -2.97801047298 Force two-norm initial, final = 0.0095102 7.97153e-12 Force max component initial, final = 0.00905884 5.62294e-12 Final line search alpha, max atom move = 1 5.62294e-12 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3228 | 4.3228 | 4.3228 | 0.0 | 97.01 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.04 Comm | 0.033845 | 0.033845 | 0.033845 | 0.0 | 0.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.09696 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 1287464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287464 -2.9777054 -2.9777054 1.1192458 -0.62276523 0.47131392 3.5091887 -2.9777054 0 1287500 -2.9777105 -2.9777105 0.26353569 0.32331998 0.18978036 0.27750673 -2.9777105 0 1287600 -2.9777108 -2.9777108 -0.12664476 -0.20659919 -0.13606941 -0.03726567 -2.9777108 0 1287700 -2.9777108 -2.9777108 0.0081595136 -0.0031970039 0.019441311 0.0082342337 -2.9777108 0 1287800 -2.9777108 -2.9777108 -0.002813144 -0.005273332 0.0010800836 -0.0042461837 -2.9777108 0 1287900 -2.9777108 -2.9777108 0.003595822 0.0063462407 0.0092760767 -0.0048348515 -2.9777108 0 1288000 -2.9777108 -2.9777108 0.00032857025 0.00028355819 0.00036625822 0.00033589434 -2.9777108 0 1288100 -2.9777108 -2.9777108 1.7431665e-05 1.3356971e-05 1.4573233e-05 2.4364791e-05 -2.9777108 0 1288170 -2.9777108 -2.9777108 -7.9286571e-10 -2.294843e-08 1.9118509e-08 1.4513245e-09 -2.9777108 0 Loop time of 4.6351 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97770544807 -2.97771080104 -2.97771080104 Force two-norm initial, final = 0.00510202 7.42791e-10 Force max component initial, final = 0.00482261 1.30763e-10 Final line search alpha, max atom move = 0.5 6.53816e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4985 | 4.4985 | 4.4985 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 0.75 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288170 -2.9776546 -2.9776546 0.16633188 -0.11987877 0.033116956 0.58575746 -2.9776546 0 1288200 -2.9776548 -2.9776548 -0.0026322088 -0.022994044 0.030531593 -0.015434175 -2.9776548 0 1288300 -2.9776548 -2.9776548 -0.015238845 -0.018672133 -0.010194068 -0.016850336 -2.9776548 0 1288400 -2.9776548 -2.9776548 0.0042702245 0.0073635642 0.0054898487 -4.2739352e-05 -2.9776548 0 1288500 -2.9776548 -2.9776548 0.0031107079 0.0068411269 0.0057598374 -0.0032688405 -2.9776548 0 1288600 -2.9776548 -2.9776548 -0.0014781492 -0.00090159897 0.00035643465 -0.0038892832 -2.9776548 0 1288700 -2.9776548 -2.9776548 -0.00014333181 -0.00016038621 -0.00011627289 -0.00015333633 -2.9776548 0 1288800 -2.9776548 -2.9776548 -1.3228657e-06 -2.7439012e-06 -2.7071444e-06 1.4824486e-06 -2.9776548 0 1288874 -2.9776548 -2.9776548 -2.5822074e-07 5.0962873e-08 -8.2402416e-08 -7.4322268e-07 -2.9776548 0 Loop time of 4.75713 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97765461355 -2.97765479364 -2.97765479364 Force two-norm initial, final = 0.000856781 1.16205e-09 Force max component initial, final = 0.000805062 1.02148e-09 Final line search alpha, max atom move = 0.5 5.1074e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6177 | 4.6177 | 4.6177 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035452 | 0.035452 | 0.035452 | 0.0 | 0.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1031 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288874 -2.9778417 -2.9778417 -0.69307606 0.37507136 -0.31019687 -2.1441027 -2.9778417 0 1288900 -2.9778436 -2.9778436 -0.029551839 -0.0033592567 -0.066369716 -0.018926544 -2.9778436 0 1289000 -2.9778437 -2.9778437 -0.010163475 0.0040000271 -0.022263542 -0.01222691 -2.9778437 0 1289100 -2.9778437 -2.9778437 -0.0028818749 -0.0057755057 0.0008014291 -0.0036715479 -2.9778437 0 1289200 -2.9778437 -2.9778437 -0.00074729745 -0.0013542536 -0.00022041687 -0.00066722187 -2.9778437 0 1289300 -2.9778437 -2.9778437 0.0004254983 -0.00017539133 0.00027033192 0.0011815543 -2.9778437 0 1289400 -2.9778437 -2.9778437 9.7863497e-06 2.7533348e-05 4.5216396e-07 1.373537e-06 -2.9778437 0 1289500 -2.9778437 -2.9778437 1.0620165e-07 -2.8304092e-09 2.7750529e-07 4.3930063e-08 -2.9778437 0 1289580 -2.9778437 -2.9778437 -4.9871048e-10 -3.9828457e-10 -5.1274812e-10 -5.8509874e-10 -2.9778437 0 Loop time of 4.72052 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97784166801 -2.97784369609 -2.97784369609 Force two-norm initial, final = 0.0031171 1.09651e-11 Force max component initial, final = 0.00294688 3.28393e-12 Final line search alpha, max atom move = 0.5 1.64197e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.582 | 4.582 | 4.582 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035229 | 0.035229 | 0.035229 | 0.0 | 0.75 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1024 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289580 -2.9782675 -2.9782675 -1.6340433 0.67726281 -0.63182957 -4.947563 -2.9782675 0 1289600 -2.9782772 -2.9782772 0.15266792 0.26196339 -0.00019879324 0.19623915 -2.9782772 0 1289700 -2.9782783 -2.9782783 -0.0028426739 -0.0020860152 -0.01557128 0.0091292739 -2.9782783 0 1289800 -2.9782783 -2.9782783 -0.0019623415 -0.0021165024 -0.0085682274 0.0047977053 -2.9782783 0 1289900 -2.9782783 -2.9782783 -8.3889653e-05 -0.00032026531 -0.00029988805 0.0003684844 -2.9782783 0 1290000 -2.9782783 -2.9782783 -2.8949526e-06 -2.5717639e-06 -5.0054293e-06 -1.1076647e-06 -2.9782783 0 1290073 -2.9782783 -2.9782783 -3.9041996e-08 -2.8502618e-08 -9.354675e-08 4.9233786e-09 -2.9782783 0 Loop time of 3.27457 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97826746483 -2.9782783117 -2.9782783117 Force two-norm initial, final = 0.00713506 1.97212e-10 Force max component initial, final = 0.00679965 1.2855e-10 Final line search alpha, max atom move = 0.5 6.42752e-11 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1782 | 3.1782 | 3.1782 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 0.75 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.02 Other | | 0.07135 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290073 -2.9789301 -2.9789301 -2.445125 1.0596534 -0.97054751 -7.4244809 -2.9789301 0 1290100 -2.9789533 -2.9789533 -0.3643951 -1.0789794 -0.13966735 0.12546149 -2.9789533 0 1290200 -2.9789556 -2.9789556 -0.0038537795 0.044995544 -0.015194888 -0.041361994 -2.9789556 0 1290300 -2.9789556 -2.9789556 0.0011683053 -0.018202897 0.0070085715 0.014699241 -2.9789556 0 1290400 -2.9789556 -2.9789556 -0.00023600631 0.0043055014 -0.0011329615 -0.0038805589 -2.9789556 0 1290500 -2.9789556 -2.9789556 0.00041780524 0.0001669521 0.00048983571 0.0005966279 -2.9789556 0 1290600 -2.9789556 -2.9789556 -5.5156295e-05 -7.2248868e-05 -7.7051522e-05 -1.6168496e-05 -2.9789556 0 1290700 -2.9789556 -2.9789556 7.6296761e-08 3.1778979e-07 -9.1421161e-09 -7.9757385e-08 -2.9789556 0 1290787 -2.9789556 -2.9789556 3.0822536e-10 1.986432e-10 -1.4208608e-10 8.6811897e-10 -2.9789556 0 Loop time of 4.76193 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97893008995 -2.97895560873 -2.97895560873 Force two-norm initial, final = 0.0107322 4.56993e-12 Force max component initial, final = 0.0102025 1.19296e-12 Final line search alpha, max atom move = 0.5 5.96479e-13 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6189 | 4.6189 | 4.6189 | 0.0 | 97.00 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.05 Comm | 0.03613 | 0.03613 | 0.03613 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.1039 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 1290787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290787 -2.9798234 -2.9798234 -3.3259386 1.3174856 -1.4252944 -9.8700071 -2.9798234 0 1290800 -2.9798609 -2.9798609 -0.44106786 -0.7917957 -0.16471647 -0.36669141 -2.9798609 0 1290900 -2.9798691 -2.9798691 0.0058701399 0.023241533 -0.071939984 0.066308871 -2.9798691 0 1291000 -2.9798692 -2.9798692 0.0085402713 0.018966139 -0.017143764 0.023798438 -2.9798692 0 1291100 -2.9798692 -2.9798692 -0.010285285 -0.0048355268 -0.018028952 -0.0079913767 -2.9798692 0 1291200 -2.9798692 -2.9798692 4.7172076e-05 5.1656304e-05 4.9667448e-05 4.0192477e-05 -2.9798692 0 1291210 -2.9798692 -2.9798692 6.8008591e-06 -2.4453544e-06 3.6231492e-06 1.9224783e-05 -2.9798692 0 Loop time of 2.7631 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97982337532 -2.97986922179 -2.97986922179 Force two-norm initial, final = 0.0142736 3.40137e-08 Force max component initial, final = 0.0135606 2.64136e-08 Final line search alpha, max atom move = 0.5 1.32068e-08 Iterations, force evaluations = 423 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6801 | 2.6801 | 2.6801 | 0.0 | 97.00 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.07 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.02 Other | | 0.05964 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1291210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291210 -2.9809347 -2.9809347 -4.0093507 1.6761454 -1.7490571 -11.95514 -2.9809347 0 1291300 -2.9810003 -2.9810003 0.68907383 0.2873929 1.1345453 0.64528327 -2.9810003 0 1291400 -2.981003 -2.981003 -0.023556029 -0.20288002 -0.0095364209 0.14174835 -2.981003 0 1291500 -2.9810035 -2.9810035 0.093651051 0.05680453 0.15748627 0.066662349 -2.9810035 0 1291600 -2.9810036 -2.9810036 -0.0027281877 -0.0019178165 0.0012096633 -0.0074764099 -2.9810036 0 1291700 -2.9810036 -2.9810036 -0.00067017331 -0.00049449926 -0.00042891086 -0.0010871098 -2.9810036 0 1291780 -2.9810036 -2.9810036 9.5936101e-05 8.6587796e-06 4.1298205e-05 0.00023785132 -2.9810036 0 Loop time of 3.79997 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98093473028 -2.98100364908 -2.98100364908 Force two-norm initial, final = 0.0173129 3.33923e-07 Force max component initial, final = 0.0164213 3.26715e-07 Final line search alpha, max atom move = 1 3.26715e-07 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6812 | 3.6812 | 3.6812 | 0.0 | 96.87 Neigh | 0.0049031 | 0.0049031 | 0.0049031 | 0.0 | 0.13 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.01 Other | | 0.08377 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291780 -2.9822317 -2.9822317 -4.5775038 1.9617641 -2.103124 -13.591151 -2.9822317 0 1291800 -2.9823125 -2.9823125 0.098139026 2.9276778 0.013360886 -2.6466216 -2.9823125 0 1291900 -2.9823218 -2.9823218 0.11914552 -0.12964736 0.13676405 0.35031987 -2.9823218 0 1292000 -2.9823223 -2.9823223 0.030488411 -0.10201359 0.23798352 -0.044504692 -2.9823223 0 1292100 -2.9823225 -2.9823225 0.027447534 0.076905384 -0.0044516776 0.009888896 -2.9823225 0 1292200 -2.9823227 -2.9823227 0.023673886 0.033542508 0.020908216 0.016570934 -2.9823227 0 1292300 -2.9823228 -2.9823228 0.0089199579 0.022840346 0.0074056838 -0.0034861559 -2.9823228 0 1292400 -2.9823228 -2.9823228 0.0027202461 0.0025461072 0.0072070842 -0.001592453 -2.9823228 0 1292500 -2.9823228 -2.9823228 0.004187889 0.0059714033 -0.0039887492 0.010581013 -2.9823228 0 1292600 -2.9823228 -2.9823228 -0.0011472189 -0.00082245276 -0.0010322378 -0.0015869661 -2.9823228 0 1292700 -2.9823228 -2.9823228 0.00081780582 0.00049435789 0.0011871775 0.00077188207 -2.9823228 0 1292800 -2.9823228 -2.9823228 -0.00037965008 -0.00055774966 -0.00050741381 -7.378679e-05 -2.9823228 0 1292836 -2.9823228 -2.9823228 -2.8134701e-06 6.4106834e-05 -1.9808185e-05 -5.2739059e-05 -2.9823228 0 Loop time of 6.96188 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98223173308 -2.98232278145 -2.98232278145 Force two-norm initial, final = 0.0197199 1.28503e-07 Force max component initial, final = 0.0186628 8.79912e-08 Final line search alpha, max atom move = 0.5 4.39956e-08 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7524 | 6.7524 | 6.7524 | 0.0 | 96.99 Neigh | 0.0037763 | 0.0037763 | 0.0037763 | 0.0 | 0.05 Comm | 0.052644 | 0.052644 | 0.052644 | 0.0 | 0.76 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.02 Other | | 0.1517 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292836 -2.9836482 -2.9836482 -4.8886942 2.1930664 -2.4003237 -14.458825 -2.9836482 0 1292900 -2.9837518 -2.9837518 -0.92222048 -0.28950964 -0.83345102 -1.6437008 -2.9837518 0 1293000 -2.9837534 -2.9837534 0.014099513 0.020456545 0.0087319379 0.013110057 -2.9837534 0 1293100 -2.9837534 -2.9837534 0.0088141541 0.0012281929 0.0055754478 0.019638821 -2.9837534 0 1293200 -2.9837534 -2.9837534 6.5720263e-06 -5.539654e-05 -3.4181187e-05 0.00010929381 -2.9837534 0 1293300 -2.9837534 -2.9837534 0.00084276804 0.00051518389 0.0010464467 0.00096667348 -2.9837534 0 1293400 -2.9837534 -2.9837534 5.777121e-05 0.00018878299 5.3673234e-05 -6.9142595e-05 -2.9837534 0 1293500 -2.9837534 -2.9837534 -2.8270663e-05 -3.6237917e-05 -1.9952848e-05 -2.8621225e-05 -2.9837534 0 1293540 -2.9837534 -2.9837534 -2.1150517e-06 -1.1246076e-05 8.0397612e-06 -3.1388407e-06 -2.9837534 0 Loop time of 4.73484 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98364819247 -2.98375338266 -2.98375338266 Force two-norm initial, final = 0.0210393 3.31483e-08 Force max component initial, final = 0.0198476 1.543e-08 Final line search alpha, max atom move = 0.5 7.71502e-09 Iterations, force evaluations = 704 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5922 | 4.5922 | 4.5922 | 0.0 | 96.99 Neigh | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.09 Comm | 0.035338 | 0.035338 | 0.035338 | 0.0 | 0.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.1021 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293540 -2.9850678 -2.9850678 -4.8782507 2.2958752 -2.6460478 -14.28458 -2.9850678 0 1293600 -2.985167 -2.985167 -0.24486484 -0.19667122 0.24706609 -0.78498937 -2.985167 0 1293700 -2.9851695 -2.9851695 -0.062966661 -0.18500951 -0.13989367 0.13600319 -2.9851695 0 1293800 -2.98517 -2.98517 0.10899972 0.093393813 0.10236704 0.13123831 -2.98517 0 1293900 -2.9851702 -2.9851702 -0.0018907522 0.0047424607 -0.0070033196 -0.0034113977 -2.9851702 0 1294000 -2.9851703 -2.9851703 -0.0033389905 -0.0049188786 -0.0022756795 -0.0028224133 -2.9851703 0 1294100 -2.9851703 -2.9851703 7.0359082e-06 2.5050156e-05 8.6667692e-06 -1.2609201e-05 -2.9851703 0 1294200 -2.9851703 -2.9851703 -4.8561289e-06 -1.7375565e-06 -1.1657881e-05 -1.1729496e-06 -2.9851703 0 1294300 -2.9851703 -2.9851703 -2.8699934e-07 3.1431956e-07 -2.2956189e-07 -9.457557e-07 -2.9851703 0 1294400 -2.9851703 -2.9851703 2.8567355e-08 7.1255653e-08 2.8414728e-08 -1.3968315e-08 -2.9851703 0 1294500 -2.9851703 -2.9851703 8.9653659e-09 1.04822e-08 6.172359e-09 1.0241538e-08 -2.9851703 0 1294507 -2.9851703 -2.9851703 1.375383e-08 5.1733033e-09 1.4800386e-08 2.12878e-08 -2.9851703 0 Loop time of 6.40129 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98506781529 -2.98517029764 -2.98517029764 Force two-norm initial, final = 0.0208653 3.78186e-11 Force max component initial, final = 0.0196014 2.92131e-11 Final line search alpha, max atom move = 1 2.92131e-11 Iterations, force evaluations = 967 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2114 | 6.2114 | 6.2114 | 0.0 | 97.03 Neigh | 0.0042655 | 0.0042655 | 0.0042655 | 0.0 | 0.07 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 0.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.02 Other | | 0.1374 | | | 2.15 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294507 -2.9862967 -2.9862967 -4.050769 2.4559786 -2.6578713 -11.950414 -2.9862967 0 1294600 -2.9863667 -2.9863667 0.43907211 0.81513813 -0.21094836 0.71302656 -2.9863667 0 1294700 -2.9863697 -2.9863697 -0.14085064 0.011521333 -0.30060857 -0.13346466 -2.9863697 0 1294800 -2.98637 -2.98637 -0.013160042 -0.091335495 -0.039915711 0.091771081 -2.98637 0 1294900 -2.9863701 -2.9863701 -0.0397617 -0.014301631 -0.021592769 -0.083390699 -2.9863701 0 1295000 -2.9863701 -2.9863701 -0.0026221585 -0.0048303529 -0.0033075119 0.00027138936 -2.9863701 0 1295100 -2.9863701 -2.9863701 -2.2815465e-05 -3.3878583e-06 -5.1945623e-06 -5.9863975e-05 -2.9863701 0 1295200 -2.9863701 -2.9863701 -7.4706685e-06 -8.0886035e-06 5.3862651e-06 -1.9709667e-05 -2.9863701 0 1295211 -2.9863701 -2.9863701 -4.3889418e-07 -1.9489577e-08 1.9206852e-08 -1.3163998e-06 -2.9863701 0 Loop time of 4.76254 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98629665297 -2.98637011759 -2.98637011759 Force two-norm initial, final = 0.0177159 3.70069e-09 Force max component initial, final = 0.0163928 1.80588e-09 Final line search alpha, max atom move = 0.5 9.02938e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6186 | 4.6186 | 4.6186 | 0.0 | 96.98 Neigh | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 0.09 Comm | 0.035699 | 0.035699 | 0.035699 | 0.0 | 0.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.1031 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295211 -2.9870699 -2.9870699 -2.5675981 2.3501787 -2.4742166 -7.5787565 -2.9870699 0 1295300 -2.9870982 -2.9870982 -0.10620904 -0.5529326 0.2163857 0.017919774 -2.9870982 0 1295400 -2.9870984 -2.9870984 -0.0043317701 -0.04447571 0.023206997 0.0082734029 -2.9870984 0 1295500 -2.9870984 -2.9870984 0.0096035284 0.015357585 -0.002616226 0.016069227 -2.9870984 0 1295600 -2.9870984 -2.9870984 -0.00063805817 -0.0020421004 0.00013766082 -9.7349696e-06 -2.9870984 0 1295700 -2.9870984 -2.9870984 -0.00019060359 -0.00067481934 -0.001571986 0.0016749946 -2.9870984 0 1295800 -2.9870984 -2.9870984 7.1200819e-06 -3.1846282e-06 8.680811e-06 1.5864063e-05 -2.9870984 0 1295876 -2.9870984 -2.9870984 1.336161e-06 1.7442001e-06 5.4257353e-07 1.7217092e-06 -2.9870984 0 Loop time of 4.30463 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 = -2.98706989325 -2.98709838724 -2.98709838724 Force two-norm initial, final = 0.0117447 3.46221e-09 Force max component initial, final = 0.0103932 2.39114e-09 Final line search alpha, max atom move = 1 2.39114e-09 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1739 | 4.1739 | 4.1739 | 0.0 | 96.96 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.09 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 0.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02 Other | | 0.09311 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295876 -2.987125 -2.987125 0.0029041896 2.2767101 -1.9341256 -0.3338719 -2.987125 0 1295900 -2.9871254 -2.9871254 0.0051550452 0.0012176614 0.0059168193 0.008330655 -2.9871254 0 1296000 -2.9871254 -2.9871254 -0.0024952076 -0.0032285403 -0.0037995339 -0.00045754875 -2.9871254 0 1296100 -2.9871254 -2.9871254 -0.00037793477 -0.00056211571 -0.00029277228 -0.00027891631 -2.9871254 0 1296200 -2.9871254 -2.9871254 -0.00035198101 -0.00033640568 -0.00045412462 -0.00026541272 -2.9871254 0 1296232 -2.9871254 -2.9871254 1.3979603e-07 3.600564e-07 -5.4039606e-07 5.9972774e-07 -2.9871254 0 Loop time of 2.40258 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98712501263 -2.98712536663 -2.98712536663 Force two-norm initial, final = 0.0041245 3.67406e-08 Force max component initial, final = 0.00312166 9.54448e-09 Final line search alpha, max atom move = 0.5 4.77224e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3324 | 2.3324 | 2.3324 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Other | | 0.05181 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296232 -2.9863411 -2.9863411 2.8014912 1.7285493 -1.2728148 7.9487392 -2.9863411 0 1296300 -2.9863699 -2.9863699 0.33830782 0.82579787 -0.043174876 0.23230046 -2.9863699 0 1296400 -2.9863704 -2.9863704 -0.010680998 -0.0038538368 -0.008920666 -0.01926849 -2.9863704 0 1296500 -2.9863704 -2.9863704 0.0051651982 -0.016076433 0.01971258 0.011859448 -2.9863704 0 1296600 -2.9863704 -2.9863704 0.0005972467 -0.00048020619 0.00064230916 0.0016296371 -2.9863704 0 1296700 -2.9863704 -2.9863704 2.2706299e-05 -0.00012083997 -5.868423e-06 0.00019482729 -2.9863704 0 1296800 -2.9863704 -2.9863704 -5.4496876e-06 -2.3497638e-06 -2.0609615e-05 6.6103163e-06 -2.9863704 0 1296900 -2.9863704 -2.9863704 -2.0862532e-06 -2.6385902e-06 -3.8145825e-06 1.9441298e-07 -2.9863704 0 1296938 -2.9863704 -2.9863704 2.1973759e-10 -6.2754841e-08 -1.4928566e-07 2.1269971e-07 -2.9863704 0 Loop time of 4.58295 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9863411339 -2.986370362 -2.986370362 Force two-norm initial, final = 0.0116953 1.41221e-09 Force max component initial, final = 0.0108987 2.91626e-10 Final line search alpha, max atom move = 0.5 1.45813e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4438 | 4.4438 | 4.4438 | 0.0 | 96.96 Neigh | 0.0039277 | 0.0039277 | 0.0039277 | 0.0 | 0.09 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Other | | 0.09958 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296938 -2.984853 -2.984853 5.5716435 1.1805593 -0.40296254 15.937334 -2.984853 0 1297000 -2.9849595 -2.9849595 -0.12392975 -0.74122811 0.33056812 0.038870749 -2.9849595 0 1297100 -2.9849617 -2.9849617 -0.094123563 -0.15838694 -0.09554624 -0.028437506 -2.9849617 0 1297200 -2.9849618 -2.9849618 0.0091083778 0.021797715 0.010385952 -0.0048585333 -2.9849618 0 1297300 -2.9849618 -2.9849618 0.013077982 0.018913565 0.021238236 -0.00091785466 -2.9849618 0 1297400 -2.9849618 -2.9849618 4.4461514e-05 -9.5955119e-05 -0.00036625287 0.00059559254 -2.9849618 0 1297500 -2.9849618 -2.9849618 -1.0575479e-05 -4.032453e-06 -1.4389423e-05 -1.330456e-05 -2.9849618 0 1297600 -2.9849618 -2.9849618 2.4286819e-06 -4.0945e-08 5.2841309e-06 2.0428597e-06 -2.9849618 0 1297644 -2.9849618 -2.9849618 -7.9998576e-11 -7.5440436e-10 -1.3934379e-09 1.9078465e-09 -2.9849618 0 Loop time of 4.68039 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98485303241 -2.98496177754 -2.98496177754 Force two-norm initial, final = 0.0227324 2.56378e-11 Force max component initial, final = 0.0218558 6.50234e-12 Final line search alpha, max atom move = 0.5 3.25117e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5354 | 4.5354 | 4.5354 | 0.0 | 96.90 Neigh | 0.0076396 | 0.0076396 | 0.0076396 | 0.0 | 0.16 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 0.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297644 -2.9829677 -2.9829677 7.1903724 0.28470824 0.17202339 21.114386 -2.9829677 0 1297700 -2.9831492 -2.9831492 1.6596125 1.3634673 2.0205866 1.5947836 -2.9831492 0 1297800 -2.9831524 -2.9831524 0.12775627 0.10939375 0.20249426 0.071380814 -2.9831524 0 1297900 -2.9831529 -2.9831529 0.031816145 0.045996293 0.08789811 -0.038445967 -2.9831529 0 1298000 -2.9831531 -2.9831531 -0.001233644 0.059585935 -0.045900188 -0.017386679 -2.9831531 0 1298100 -2.9831531 -2.9831531 -0.0017537819 -0.00076150134 -0.0025292412 -0.0019706033 -2.9831531 0 1298200 -2.9831531 -2.9831531 -0.0016304525 -0.0019406726 -0.0015202637 -0.0014304212 -2.9831531 0 1298300 -2.9831531 -2.9831531 -0.00039549847 -0.00069275792 1.4374192e-06 -0.00049517491 -2.9831531 0 1298350 -2.9831531 -2.9831531 1.4405978e-08 1.521726e-06 -2.9264999e-07 -1.1858581e-06 -2.9831531 0 Loop time of 4.62634 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98296768412 -2.98315313661 -2.98315313661 Force two-norm initial, final = 0.0300482 4.45711e-08 Force max component initial, final = 0.028965 9.76413e-09 Final line search alpha, max atom move = 0.5 4.88207e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4823 | 4.4823 | 4.4823 | 0.0 | 96.89 Neigh | 0.0079849 | 0.0079849 | 0.0079849 | 0.0 | 0.17 Comm | 0.035253 | 0.035253 | 0.035253 | 0.0 | 0.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.0999 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1298350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298350 -2.9809765 -2.9809765 7.8464883 -0.58927902 0.61410274 23.514641 -2.9809765 0 1298400 -2.9811938 -2.9811938 0.50035716 0.77953764 0.50280894 0.21872489 -2.9811938 0 1298500 -2.9811965 -2.9811965 0.083533743 0.11166276 0.13347651 0.0054619668 -2.9811965 0 1298600 -2.9811979 -2.9811979 0.15406364 -0.02564811 0.074652559 0.41318646 -2.9811979 0 1298700 -2.9811985 -2.9811985 0.032493634 0.06589608 0.064423325 -0.032838503 -2.9811985 0 1298800 -2.9811998 -2.9811998 -0.0013604202 0.016070185 0.014300891 -0.034452337 -2.9811998 0 1298900 -2.9811998 -2.9811998 9.9032967e-05 0.0010494315 -0.0075865318 0.0068341992 -2.9811998 0 1299000 -2.9811998 -2.9811998 -2.867654e-06 6.7453798e-06 -9.1459387e-07 -1.4433748e-05 -2.9811998 0 1299056 -2.9811998 -2.9811998 9.4008492e-10 -1.4194861e-08 2.9027924e-08 -1.2012808e-08 -2.9811998 0 Loop time of 4.76409 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98097650823 -2.98119983234 -2.98119983234 Force two-norm initial, final = 0.0334733 3.19425e-09 Force max component initial, final = 0.0322719 8.63037e-10 Final line search alpha, max atom move = 0.5 4.31518e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6153 | 4.6153 | 4.6153 | 0.0 | 96.88 Neigh | 0.0083153 | 0.0083153 | 0.0083153 | 0.0 | 0.17 Comm | 0.036012 | 0.036012 | 0.036012 | 0.0 | 0.76 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.02 Other | | 0.1035 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 1299056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299056 -2.9790679 -2.9790679 7.8249317 -1.0076672 0.82865354 23.653809 -2.9790679 0 1299100 -2.9792831 -2.9792831 -0.29690784 -0.69974666 -0.10245516 -0.088521694 -2.9792831 0 1299200 -2.979289 -2.979289 -0.0015811766 0.00039991451 0.0088962459 -0.01403969 -2.979289 0 1299300 -2.979289 -2.979289 0.0075521297 0.016532492 0.0018205839 0.0043033131 -2.979289 0 1299400 -2.979289 -2.979289 0.00034041226 0.00033687592 0.00016233119 0.00052202967 -2.979289 0 1299411 -2.979289 -2.979289 -3.5457879e-07 1.3585861e-07 -1.1036373e-06 -9.5957655e-08 -2.979289 0 Loop time of 2.41995 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97906792525 -2.97928902478 -2.97928902478 Force two-norm initial, final = 0.0336808 6.59132e-08 Force max component initial, final = 0.0324788 1.27082e-08 Final line search alpha, max atom move = 0.5 6.35412e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3437 | 2.3437 | 2.3437 | 0.0 | 96.85 Neigh | 0.0058961 | 0.0058961 | 0.0058961 | 0.0 | 0.24 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.02 Other | | 0.05196 | | | 2.15 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299411 -2.9773419 -2.9773419 7.3983251 -1.1647032 0.86373457 22.495944 -2.9773419 0 1299500 -2.977533 -2.977533 1.1006506 1.9235343 1.2356517 0.14276578 -2.977533 0 1299600 -2.9775356 -2.9775356 0.084838046 0.038297119 0.075920546 0.14029647 -2.9775356 0 1299700 -2.9775357 -2.9775357 0.065368984 0.041777407 0.067103053 0.087226491 -2.9775357 0 1299800 -2.9775359 -2.9775359 0.007989144 0.016509802 0.034589928 -0.027132298 -2.9775359 0 1299900 -2.9775359 -2.9775359 0.0024484289 0.0094808553 0.0065430282 -0.0086785969 -2.9775359 0 1300000 -2.9775359 -2.9775359 1.4668081e-07 4.2580185e-06 1.8099824e-06 -5.6279585e-06 -2.9775359 0 1300100 -2.9775359 -2.9775359 -1.1483626e-06 -8.4723486e-07 4.6807036e-07 -3.0659233e-06 -2.9775359 0 1300200 -2.9775359 -2.9775359 1.3279352e-07 5.9625142e-08 3.0730958e-07 3.1445852e-08 -2.9775359 0 1300300 -2.9775359 -2.9775359 3.3774648e-08 1.3087419e-08 3.7499536e-08 5.073699e-08 -2.9775359 0 1300400 -2.9775359 -2.9775359 -3.1727122e-09 -1.3932258e-08 1.0529719e-08 -6.1155975e-09 -2.9775359 0 1300473 -2.9775359 -2.9775359 3.1185777e-11 1.2374229e-11 5.4609434e-11 2.6573669e-11 -2.9775359 0 Loop time of 7.02483 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97734188284 -2.97753585717 -2.97753585717 Force two-norm initial, final = 0.0320073 2.15065e-13 Force max component initial, final = 0.0309046 7.50544e-14 Final line search alpha, max atom move = 0.5 3.75272e-14 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8116 | 6.8116 | 6.8116 | 0.0 | 96.96 Neigh | 0.005492 | 0.005492 | 0.005492 | 0.0 | 0.08 Comm | 0.053235 | 0.053235 | 0.053235 | 0.0 | 0.76 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Other | | 0.1532 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300473 -2.9758416 -2.9758416 6.4439173 -1.3072481 0.79767723 19.841323 -2.9758416 0 1300500 -2.9759842 -2.9759842 1.4180604 2.7440192 -0.50941135 2.0195735 -2.9759842 0 1300600 -2.9759945 -2.9759945 0.10989985 0.16022504 0.12059683 0.048877673 -2.9759945 0 1300700 -2.9759947 -2.9759947 -0.037247203 0.0020168049 -0.016365639 -0.097392777 -2.9759947 0 1300800 -2.9759948 -2.9759948 -0.0076492711 -0.020735967 -0.011875387 0.0096635415 -2.9759948 0 1300900 -2.9759948 -2.9759948 0.031754792 0.017123626 0.040211225 0.037929525 -2.9759948 0 1301000 -2.9759948 -2.9759948 -4.2193386e-05 -6.6348911e-06 -1.6861426e-05 -0.00010308384 -2.9759948 0 1301100 -2.9759948 -2.9759948 2.2789991e-06 -2.1164172e-06 -1.7068147e-05 2.6021562e-05 -2.9759948 0 1301179 -2.9759948 -2.9759948 -4.9070054e-10 -9.0612345e-09 1.1247232e-08 -3.6580994e-09 -2.9759948 0 Loop time of 4.65604 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97584158555 -2.97599477021 -2.97599477021 Force two-norm initial, final = 0.0282625 3.29798e-10 Force max component initial, final = 0.0272712 6.44712e-11 Final line search alpha, max atom move = 0.5 3.22356e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.512 | 4.512 | 4.512 | 0.0 | 96.91 Neigh | 0.0060401 | 0.0060401 | 0.0060401 | 0.0 | 0.13 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 0.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301179 -2.974576 -2.974576 5.4132808 -1.4622292 0.76108024 16.940992 -2.974576 0 1301200 -2.9746782 -2.9746782 0.41233385 0.15426177 0.59622749 0.48651227 -2.9746782 0 1301300 -2.9746885 -2.9746885 -0.05499611 -0.028015817 -0.096149994 -0.040822518 -2.9746885 0 1301400 -2.9746885 -2.9746885 0.011982144 0.021564432 0.012214299 0.0021676999 -2.9746885 0 1301500 -2.9746885 -2.9746885 -0.00013299595 -0.00061492323 7.6401988e-05 0.00013953338 -2.9746885 0 1301534 -2.9746885 -2.9746885 -2.0522003e-06 -3.7921089e-06 -1.7891987e-06 -5.7529348e-07 -2.9746885 0 Loop time of 2.37121 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97457598347 -2.97468852143 -2.97468852143 Force two-norm initial, final = 0.024167 2.12371e-07 Force max component initial, final = 0.0232952 4.45116e-08 Final line search alpha, max atom move = 0.5 2.22558e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2958 | 2.2958 | 2.2958 | 0.0 | 96.82 Neigh | 0.0057292 | 0.0057292 | 0.0057292 | 0.0 | 0.24 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.02 Other | | 0.05114 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301534 -2.973545 -2.973545 4.3713168 -1.2951965 0.55944959 13.849697 -2.973545 0 1301600 -2.9736165 -2.9736165 0.12320078 -0.52258633 0.81916126 0.073027402 -2.9736165 0 1301700 -2.973621 -2.973621 0.037079832 0.13959359 -0.069534353 0.041180259 -2.973621 0 1301800 -2.9736215 -2.9736215 -0.024768791 -0.066609383 0.078693435 -0.086390426 -2.9736215 0 1301900 -2.9736216 -2.9736216 0.034321266 0.025554931 0.052432719 0.024976148 -2.9736216 0 1302000 -2.9736216 -2.9736216 -0.01058482 -0.013771219 -0.0070718572 -0.010911383 -2.9736216 0 1302100 -2.9736216 -2.9736216 0.00036704811 0.00017877074 0.00043388701 0.00048848659 -2.9736216 0 1302177 -2.9736216 -2.9736216 5.5188775e-06 6.4627724e-06 2.8622399e-06 7.2316201e-06 -2.9736216 0 Loop time of 4.27675 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97354501896 -2.97362160235 -2.97362160235 Force two-norm initial, final = 0.019766 1.49159e-08 Force max component initial, final = 0.0190518 9.94785e-09 Final line search alpha, max atom move = 1 9.94785e-09 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1464 | 4.1464 | 4.1464 | 0.0 | 96.95 Neigh | 0.004786 | 0.004786 | 0.004786 | 0.0 | 0.11 Comm | 0.032178 | 0.032178 | 0.032178 | 0.0 | 0.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.02 Other | | 0.0926 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302177 -2.972744 -2.972744 3.3943113 -1.0459257 0.44199415 10.786865 -2.972744 0 1302200 -2.972787 -2.972787 0.38496972 0.1401735 0.48486631 0.52986936 -2.972787 0 1302300 -2.9727908 -2.9727908 -0.39839252 -0.23288041 -0.39944933 -0.56284782 -2.9727908 0 1302400 -2.972791 -2.972791 0.037324167 0.026317002 0.048340681 0.037314817 -2.972791 0 1302500 -2.972791 -2.972791 -0.0083349712 -0.0046100497 -0.010148768 -0.010246095 -2.972791 0 1302600 -2.972791 -2.972791 0.014836157 0.018001841 0.017794987 0.0087116441 -2.972791 0 1302700 -2.972791 -2.972791 -0.0025885432 -0.0024393434 -0.0036144089 -0.0017118773 -2.972791 0 1302800 -2.972791 -2.972791 0.0013699214 0.0014870023 0.0027051991 -8.243716e-05 -2.972791 0 1302900 -2.972791 -2.972791 -0.0010602187 -0.0022605774 0.00057919268 -0.0014992712 -2.972791 0 1302916 -2.972791 -2.972791 9.7243516e-06 7.1884627e-06 1.6431918e-05 5.5526742e-06 -2.972791 0 Loop time of 4.7863 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97274403384 -2.97279100758 -2.97279100758 Force two-norm initial, final = 0.0153987 1.43224e-07 Force max component initial, final = 0.0148434 3.22483e-08 Final line search alpha, max atom move = 0.5 1.61241e-08 Iterations, force evaluations = 739 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6406 | 4.6406 | 4.6406 | 0.0 | 96.96 Neigh | 0.004143 | 0.004143 | 0.004143 | 0.0 | 0.09 Comm | 0.036232 | 0.036232 | 0.036232 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.1044 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302916 -2.9721641 -2.9721641 2.4318173 -0.83751448 0.31052302 7.8224434 -2.9721641 0 1303000 -2.9721882 -2.9721882 -0.18099964 -0.033886073 0.024855315 -0.53396816 -2.9721882 0 1303100 -2.9721891 -2.9721891 -0.044582617 0.043896317 -0.032354623 -0.14528954 -2.9721891 0 1303200 -2.9721891 -2.9721891 0.019788444 0.02810683 0.023411627 0.0078468765 -2.9721891 0 1303300 -2.9721891 -2.9721891 0.00065488467 -0.0061759272 0.0046653197 0.0034752616 -2.9721891 0 1303400 -2.9721891 -2.9721891 0.0062100181 0.0032888273 0.0076006672 0.0077405598 -2.9721891 0 1303500 -2.9721891 -2.9721891 0.0012725818 0.0017969695 0.00090926929 0.0011115065 -2.9721891 0 1303600 -2.9721891 -2.9721891 0.00018202474 0.0012462749 -0.00056220759 -0.0001379931 -2.9721891 0 1303622 -2.9721891 -2.9721891 -2.6158892e-07 6.9944224e-06 -1.4970129e-05 7.19094e-06 -2.9721891 0 Loop time of 4.82117 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97216413647 -2.97218908326 -2.97218908326 Force two-norm initial, final = 0.0111728 2.37862e-07 Force max component initial, final = 0.0107669 5.25988e-08 Final line search alpha, max atom move = 0.5 2.62994e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6754 | 4.6754 | 4.6754 | 0.0 | 96.98 Neigh | 0.0035129 | 0.0035129 | 0.0035129 | 0.0 | 0.07 Comm | 0.036175 | 0.036175 | 0.036175 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.02 Other | | 0.1051 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303622 -2.9718021 -2.9718021 1.554232 -0.51748387 0.20535584 4.9748242 -2.9718021 0 1303700 -2.9718119 -2.9718119 -0.067677318 -0.08478835 0.0004290462 -0.11867265 -2.9718119 0 1303800 -2.9718121 -2.9718121 0.039644793 0.009719025 0.025192632 0.084022721 -2.9718121 0 1303900 -2.9718121 -2.9718121 -0.0026780889 0.006357856 -0.0067255715 -0.0076665511 -2.9718121 0 1304000 -2.9718121 -2.9718121 0.0018032946 -0.0005869896 0.0022068586 0.0037900147 -2.9718121 0 1304100 -2.9718121 -2.9718121 -0.0036097486 -0.0018543508 -0.0036665889 -0.0053083059 -2.9718121 0 1304141 -2.9718121 -2.9718121 0.00011588366 0.00031641137 0.00015802645 -0.00012678685 -2.9718121 0 Loop time of 3.39525 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97180213046 -2.9718121202 -2.9718121202 Force two-norm initial, final = 0.00709652 5.69409e-07 Force max component initial, final = 0.00684875 4.35656e-07 Final line search alpha, max atom move = 1 4.35656e-07 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2955 | 3.2955 | 3.2955 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 0.75 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.02 Other | | 0.07369 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304141 -2.9716532 -2.9716532 0.65552317 -0.16252786 0.086190046 2.0429073 -2.9716532 0 1304200 -2.9716549 -2.9716549 -0.0011515633 0.01400988 -0.0055172513 -0.011947319 -2.9716549 0 1304300 -2.9716549 -2.9716549 -0.0014764361 -0.00089997998 -0.0020342925 -0.0014950358 -2.9716549 0 1304400 -2.9716549 -2.9716549 4.3520049e-05 0.00014724351 -0.00021434944 0.00019766607 -2.9716549 0 1304500 -2.9716549 -2.9716549 -1.0256363e-08 -4.2792371e-08 6.3511533e-08 -5.148825e-08 -2.9716549 0 Loop time of 2.39815 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9716531601 -2.9716549113 -2.9716549113 Force two-norm initial, final = 0.00291064 6.40173e-09 Force max component initial, final = 0.00281278 1.39994e-09 Final line search alpha, max atom move = 0.5 6.9997e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3287 | 2.3287 | 2.3287 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 0.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.05155 | | | 2.15 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: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304500 -2.9717141 -2.9717141 -0.19595461 0.15569335 -0.00077228416 -0.7427849 -2.9717141 0 1304600 -2.9717143 -2.9717143 -0.003929706 0.0019178468 -0.0093548731 -0.0043520917 -2.9717143 0 1304700 -2.9717143 -2.9717143 -0.00053938499 -0.0014059655 0.00055964701 -0.00077183645 -2.9717143 0 1304800 -2.9717143 -2.9717143 -1.4282075e-05 2.4260899e-05 -4.2234465e-06 -6.2883676e-05 -2.9717143 0 1304856 -2.9717143 -2.9717143 -4.3564786e-09 -7.5390627e-09 5.4437737e-08 -5.996811e-08 -2.9717143 0 Loop time of 2.30709 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9717140699 -2.9717142975 -2.9717142975 Force two-norm initial, final = 0.00107495 1.87022e-09 Force max component initial, final = 0.00102276 3.5005e-10 Final line search alpha, max atom move = 0.5 1.75025e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2388 | 2.2388 | 2.2388 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 0.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.02 Other | | 0.05043 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304856 -2.9719873 -2.9719873 -1.0827656 0.35023441 -0.12665622 -3.471875 -2.9719873 0 1304900 -2.9719921 -2.9719921 -0.087348672 0.047270954 -0.033664898 -0.27565207 -2.9719921 0 1305000 -2.9719924 -2.9719924 -0.02457844 -0.03663442 -0.054972436 0.017871537 -2.9719924 0 1305100 -2.9719925 -2.9719925 -0.0085895452 -0.019688727 -0.013445201 0.0073652926 -2.9719925 0 1305200 -2.9719925 -2.9719925 -0.0052896031 -0.0021287095 0.0013861769 -0.015126277 -2.9719925 0 1305300 -2.9719925 -2.9719925 -0.00018177228 0.00010159143 -0.0006417258 -5.1824756e-06 -2.9719925 0 1305400 -2.9719925 -2.9719925 -4.2314759e-05 2.1919359e-05 -0.00012435179 -2.4511844e-05 -2.9719925 0 1305500 -2.9719925 -2.9719925 -2.7079459e-07 3.2793705e-08 -4.6132241e-07 -3.8385507e-07 -2.9719925 0 1305600 -2.9719925 -2.9719925 -6.2383232e-09 -1.0029801e-08 1.8638515e-08 -2.7323683e-08 -2.9719925 0 1305700 -2.9719925 -2.9719925 -1.027707e-10 -4.601325e-10 -1.8342297e-10 3.3524339e-10 -2.9719925 0 1305753 -2.9719925 -2.9719925 3.0909539e-11 -2.386453e-11 -1.2012419e-12 1.1779439e-10 -2.9719925 0 Loop time of 6.07272 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 = -2.97198731229 -2.9719924857 -2.9719924857 Force two-norm initial, final = 0.00495126 1.73429e-13 Force max component initial, final = 0.00478043 1.62191e-13 Final line search alpha, max atom move = 1 1.62191e-13 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8944 | 5.8944 | 5.8944 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045352 | 0.045352 | 0.045352 | 0.0 | 0.75 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.02 Other | | 0.1319 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305753 -2.9724748 -2.9724748 -1.9154961 0.58788373 -0.24719862 -6.0871736 -2.9724748 0 1305800 -2.9724907 -2.9724907 -0.057617755 -0.15901104 -0.17840619 0.16456396 -2.9724907 0 1305900 -2.9724912 -2.9724912 -0.018544802 -0.050824068 -0.062280502 0.057470164 -2.9724912 0 1306000 -2.9724912 -2.9724912 -0.0037468644 -0.0056386955 -0.012732932 0.007131034 -2.9724912 0 1306100 -2.9724912 -2.9724912 -0.00011337694 -0.00014469335 -0.00026094309 6.5505617e-05 -2.9724912 0 1306200 -2.9724912 -2.9724912 -8.9327393e-05 -3.1414716e-05 -0.00010412766 -0.0001324398 -2.9724912 0 1306300 -2.9724912 -2.9724912 2.7240883e-06 1.8191144e-05 1.5051933e-05 -2.5070812e-05 -2.9724912 0 1306328 -2.9724912 -2.9724912 3.3197196e-06 -1.2751577e-05 -3.1473905e-05 5.4184641e-05 -2.9724912 0 Loop time of 3.82931 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97247476376 -2.97249115851 -2.97249115851 Force two-norm initial, final = 0.00868355 1.02004e-07 Force max component initial, final = 0.00838068 7.46e-08 Final line search alpha, max atom move = 1 7.46e-08 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7142 | 3.7142 | 3.7142 | 0.0 | 96.99 Neigh | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.07 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 0.75 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.02 Other | | 0.0832 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1306328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306328 -2.973181 -2.973181 -2.7349466 0.80629389 -0.35026351 -8.6608703 -2.973181 0 1306400 -2.9732143 -2.9732143 0.2190771 1.0138399 0.24670471 -0.6033133 -2.9732143 0 1306500 -2.9732149 -2.9732149 -0.012157487 -0.021623235 -0.0091726313 -0.0056765945 -2.9732149 0 1306600 -2.9732149 -2.9732149 0.0040886269 0.022556792 -0.010154089 -0.00013682181 -2.9732149 0 1306700 -2.9732149 -2.9732149 1.2367587e-05 -0.00018946189 3.8657295e-05 0.00018790735 -2.9732149 0 1306800 -2.9732149 -2.9732149 0.00012283318 -9.4491133e-05 0.00048855249 -2.5561829e-05 -2.9732149 0 1306900 -2.9732149 -2.9732149 4.5198382e-06 1.1511107e-06 3.8642124e-06 8.5441916e-06 -2.9732149 0 1307000 -2.9732149 -2.9732149 2.3573479e-06 4.7763979e-06 1.9607114e-07 2.0995746e-06 -2.9732149 0 1307032 -2.9732149 -2.9732149 -1.195792e-08 -5.0425907e-09 1.5446639e-08 -4.6277809e-08 -2.9732149 0 Loop time of 4.59049 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97318099399 -2.97321488031 -2.97321488031 Force two-norm initial, final = 0.0123523 2.56145e-10 Force max component initial, final = 0.0119222 6.3704e-11 Final line search alpha, max atom move = 0.5 3.1852e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4525 | 4.4525 | 4.4525 | 0.0 | 96.99 Neigh | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.05 Comm | 0.034942 | 0.034942 | 0.034942 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.02 Other | | 0.09971 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 1307032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307032 -2.9741133 -2.9741133 -3.5613482 0.93362736 -0.45507459 -11.162597 -2.9741133 0 1307100 -2.9741705 -2.9741705 -0.54560469 -0.85635641 -0.2555641 -0.52489356 -2.9741705 0 1307200 -2.9741708 -2.9741708 0.0048519664 0.0031613149 0.0079438673 0.003450717 -2.9741708 0 1307300 -2.9741708 -2.9741708 0.00055730748 0.00034621184 0.00083022437 0.00049548623 -2.9741708 0 1307387 -2.9741708 -2.9741708 1.4123998e-07 -1.3756238e-06 8.7172786e-07 9.2761585e-07 -2.9741708 0 Loop time of 2.38698 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97411333432 -2.97417083498 -2.97417083498 Force two-norm initial, final = 0.0159099 1.51517e-07 Force max component initial, final = 0.0153624 3.17974e-08 Final line search alpha, max atom move = 0.5 1.58987e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3149 | 2.3149 | 2.3149 | 0.0 | 96.98 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.07 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.75 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Other | | 0.0519 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1307387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307387 -2.9752776 -2.9752776 -4.3320314 1.0934135 -0.54056633 -13.548941 -2.9752776 0 1307400 -2.9753485 -2.9753485 -3.3839551 -2.5493359 -3.9940743 -3.608455 -2.9753485 0 1307500 -2.9753635 -2.9753635 -0.45041002 -0.3361969 -0.1917026 -0.82333058 -2.9753635 0 1307600 -2.975364 -2.975364 0.021578623 -0.0050823733 -0.019777094 0.089595338 -2.975364 0 1307700 -2.9753642 -2.9753642 0.043734979 0.082837679 0.085048259 -0.036681003 -2.9753642 0 1307800 -2.9753642 -2.9753642 0.0050680377 0.009695517 -0.0094851634 0.01499376 -2.9753642 0 1307900 -2.9753642 -2.9753642 0.0069428832 0.0081532485 0.0078992744 0.0047761267 -2.9753642 0 1308000 -2.9753642 -2.9753642 0.0018462317 0.0035132026 -0.003169555 0.0051950476 -2.9753642 0 1308051 -2.9753642 -2.9753642 -0.00024168936 7.2469254e-05 -0.00063927745 -0.00015825988 -2.9753642 0 Loop time of 4.44587 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97527759803 -2.97536420259 -2.97536420259 Force two-norm initial, final = 0.0193091 1.57761e-06 Force max component initial, final = 0.0186411 8.79253e-07 Final line search alpha, max atom move = 1 8.79253e-07 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3129 | 4.3129 | 4.3129 | 0.0 | 97.01 Neigh | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.04 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 0.75 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.09677 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 1308051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308051 -2.9766757 -2.9766757 -5.0473102 1.1843896 -0.639157 -15.687163 -2.9766757 0 1308100 -2.976791 -2.976791 -1.2808479 -1.5789772 -2.4116174 0.1480508 -2.976791 0 1308200 -2.976795 -2.976795 -0.32261866 -0.33106931 -0.35204057 -0.2847461 -2.976795 0 1308300 -2.9767951 -2.9767951 -0.043382099 -0.038731106 -0.058964761 -0.03245043 -2.9767951 0 1308400 -2.9767952 -2.9767952 -0.01390458 0.0046152981 -0.027999039 -0.018329998 -2.9767952 0 1308500 -2.9767952 -2.9767952 -0.002191053 -0.0016290893 -0.0031963222 -0.0017477474 -2.9767952 0 1308600 -2.9767952 -2.9767952 -6.0166493e-05 6.965192e-05 -0.00029145372 4.1302323e-05 -2.9767952 0 1308700 -2.9767952 -2.9767952 2.3194323e-05 5.2574524e-05 -2.4881221e-05 4.1889666e-05 -2.9767952 0 1308783 -2.9767952 -2.9767952 3.051751e-06 2.537698e-05 -6.3471385e-06 -9.8745886e-06 -2.9767952 0 Loop time of 4.83674 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97667570813 -2.97679517588 -2.97679517588 Force two-norm initial, final = 0.0223592 4.09542e-08 Force max component initial, final = 0.0215751 3.48851e-08 Final line search alpha, max atom move = 0.5 1.74425e-08 Iterations, force evaluations = 732 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6921 | 4.6921 | 4.6921 | 0.0 | 97.01 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.04 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 0.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.02 Other | | 0.1055 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 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 : 1308783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308783 -2.9782981 -2.9782981 -5.8301158 0.99556887 -0.76408162 -17.721835 -2.9782981 0 1308800 -2.9784279 -2.9784279 0.66005232 1.4837616 1.8571499 -1.3607545 -2.9784279 0 1308900 -2.9784494 -2.9784494 0.53915858 0.63748162 -0.39877949 1.3787736 -2.9784494 0 1309000 -2.9784528 -2.9784528 -0.022001116 -0.18612133 0.2537011 -0.13358312 -2.9784528 0 1309100 -2.9784531 -2.9784531 -0.098116169 -0.076382173 -0.039005849 -0.17896049 -2.9784531 0 1309200 -2.9784532 -2.9784532 0.0076742355 0.0083005771 0.0087640959 0.0059580334 -2.9784532 0 1309300 -2.9784532 -2.9784532 -1.3067645e-05 -4.453852e-05 -3.8069389e-05 4.3404974e-05 -2.9784532 0 1309400 -2.9784532 -2.9784532 -7.5992098e-07 -2.1168089e-07 -2.0713893e-07 -1.8609431e-06 -2.9784532 0 1309492 -2.9784532 -2.9784532 -5.9590598e-10 -3.9303251e-10 -6.3089585e-10 -7.6378959e-10 -2.9784532 0 Loop time of 4.63943 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97829813409 -2.97845316906 -2.97845316906 Force two-norm initial, final = 0.0252276 1.6465e-11 Force max component initial, final = 0.0243633 3.35471e-12 Final line search alpha, max atom move = 0.5 1.67735e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5004 | 4.5004 | 4.5004 | 0.0 | 97.00 Neigh | 0.0038538 | 0.0038538 | 0.0038538 | 0.0 | 0.08 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 0.74 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.02 Other | | 0.1 | | | 2.16 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: 52076 ave 52076 max 52076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52076 Ave neighs/atom = 448.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309492 -2.9801135 -2.9801135 -6.283725 0.89090774 -0.65544265 -19.08664 -2.9801135 0 1309500 -2.9802412 -2.9802412 -1.958416 3.2525537 -0.30328584 -8.8245158 -2.9802412 0 1309600 -2.9802946 -2.9802946 0.71953251 0.61173175 0.45534796 1.0915178 -2.9802946 0 1309700 -2.9802973 -2.9802973 0.15257784 0.20042606 0.27622523 -0.018917776 -2.9802973 0 1309800 -2.9802981 -2.9802981 0.12996993 0.11547962 0.15434238 0.12008778 -2.9802981 0 1309900 -2.9802983 -2.9802983 -0.037631709 -0.022634206 -0.033124998 -0.057135921 -2.9802983 0 1310000 -2.9802984 -2.9802984 -0.019363443 -0.0034061629 -0.0089697087 -0.045714458 -2.9802984 0 1310100 -2.9802984 -2.9802984 -0.004387632 0.0021152869 0.0020940044 -0.017372187 -2.9802984 0 1310200 -2.9802984 -2.9802984 -0.01186579 -0.024628226 0.021943572 -0.032912717 -2.9802984 0 1310300 -2.9802984 -2.9802984 0.003684329 0.0096756002 0.0011910865 0.00018630014 -2.9802984 0 1310400 -2.9802984 -2.9802984 -0.00086885587 -0.00047003499 -0.0014634065 -0.00067312614 -2.9802984 0 1310500 -2.9802984 -2.9802984 0.00042540225 0.00079068342 -0.00023025825 0.00071578157 -2.9802984 0 1310549 -2.9802984 -2.9802984 -1.6311303e-07 7.27721e-07 -3.9210226e-06 2.7039625e-06 -2.9802984 0 Loop time of 7.06559 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98011354274 -2.98029838126 -2.98029838126 Force two-norm initial, final = 0.0271606 1.17699e-07 Force max component initial, final = 0.0262271 2.35363e-08 Final line search alpha, max atom move = 0.5 1.17681e-08 Iterations, force evaluations = 1057 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8513 | 6.8513 | 6.8513 | 0.0 | 96.97 Neigh | 0.0055501 | 0.0055501 | 0.0055501 | 0.0 | 0.08 Comm | 0.053228 | 0.053228 | 0.053228 | 0.0 | 0.75 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.02 Other | | 0.1542 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310549 -2.9820498 -2.9820498 -6.4527737 0.61304454 -0.46390368 -19.507462 -2.9820498 0 1310600 -2.9822345 -2.9822345 -0.042881791 0.30066026 -0.55955056 0.13024493 -2.9822345 0 1310700 -2.9822431 -2.9822431 -0.036277825 -0.19036094 0.068830334 0.012697132 -2.9822431 0 1310800 -2.9822453 -2.9822453 -0.052647933 -0.21049813 -0.079278 0.13183234 -2.9822453 0 1310900 -2.9822462 -2.9822462 0.066073352 0.060887345 0.065842813 0.071489898 -2.9822462 0 1311000 -2.9822465 -2.9822465 -0.024975748 0.0098478859 -0.016631772 -0.068143358 -2.9822465 0 1311100 -2.9822466 -2.9822466 -0.019289626 -0.073556025 0.045975795 -0.030288648 -2.9822466 0 1311200 -2.9822466 -2.9822466 -0.0037830606 -0.0043124846 -0.0087183123 0.0016816151 -2.9822466 0 1311300 -2.9822466 -2.9822466 -0.00071163529 0.0031536562 -0.011223414 0.0059348516 -2.9822466 0 1311400 -2.9822466 -2.9822466 -0.00039776515 -0.00031335296 -0.00058528896 -0.00029465353 -2.9822466 0 1311500 -2.9822466 -2.9822466 -7.5591931e-08 3.1367181e-07 -1.9343828e-07 -3.4700933e-07 -2.9822466 0 1311537 -2.9822466 -2.9822466 -5.7636078e-08 -8.4737813e-08 -1.4115727e-08 -7.4054693e-08 -2.9822466 0 Loop time of 6.51819 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98204976214 -2.98224662088 -2.98224662088 Force two-norm initial, final = 0.0277555 1.60695e-10 Force max component initial, final = 0.0267917 1.16307e-10 Final line search alpha, max atom move = 1 1.16307e-10 Iterations, force evaluations = 988 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3178 | 6.3178 | 6.3178 | 0.0 | 96.93 Neigh | 0.0079603 | 0.0079603 | 0.0079603 | 0.0 | 0.12 Comm | 0.049553 | 0.049553 | 0.049553 | 0.0 | 0.76 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.02 Other | | 0.1416 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311537 -2.9839633 -2.9839633 -6.249237 0.15732678 -0.22033446 -18.684703 -2.9839633 0 1311600 -2.9841428 -2.9841428 0.14409093 -0.1744143 0.19574192 0.41094516 -2.9841428 0 1311700 -2.9841457 -2.9841457 -0.039616166 -0.069055388 0.006479154 -0.056272263 -2.9841457 0 1311800 -2.9841458 -2.9841458 0.0025769034 -0.0019150195 0.0029679747 0.006677755 -2.9841458 0 1311900 -2.9841458 -2.9841458 -0.0031060523 -0.0037795804 -0.0023613683 -0.0031772081 -2.9841458 0 1311999 -2.9841458 -2.9841458 4.1540243e-05 -4.5336917e-05 6.6485636e-05 0.00010347201 -2.9841458 0 Loop time of 3.07539 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98396332094 -2.98414578713 -2.98414578713 Force two-norm initial, final = 0.0265762 1.96349e-07 Force max component initial, final = 0.0256489 1.4205e-07 Final line search alpha, max atom move = 0.5 7.10248e-08 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9811 | 2.9811 | 2.9811 | 0.0 | 96.93 Neigh | 0.0035138 | 0.0035138 | 0.0035138 | 0.0 | 0.11 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.75 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.01 Other | | 0.06704 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311999 -2.9856378 -2.9856378 -5.4396951 -0.55424565 0.11099086 -15.875831 -2.9856378 0 1312000 -2.9856431 -2.9856431 2.406874 3.4999627 3.6390628 0.081596539 -2.9856431 0 1312100 -2.9857687 -2.9857687 -0.19613156 0.1242668 0.13027224 -0.84293373 -2.9857687 0 1312200 -2.9857692 -2.9857692 -0.034681215 -0.07527919 -0.05122424 0.022459785 -2.9857692 0 1312300 -2.9857692 -2.9857692 0.0065808881 0.0012191057 0.0040470305 0.014476528 -2.9857692 0 1312400 -2.9857692 -2.9857692 -0.003140966 -0.0023923415 -0.0026867033 -0.0043438534 -2.9857692 0 1312500 -2.9857692 -2.9857692 -5.766188e-06 6.9852435e-05 6.4307208e-05 -0.00015145821 -2.9857692 0 1312600 -2.9857692 -2.9857692 5.104581e-06 7.6792027e-06 1.4895217e-05 -7.2606771e-06 -2.9857692 0 1312700 -2.9857692 -2.9857692 5.999704e-08 7.4133427e-08 8.851261e-08 1.7345082e-08 -2.9857692 0 1312703 -2.9857692 -2.9857692 7.9659307e-09 -6.0831088e-09 -1.8471083e-08 4.8451984e-08 -2.9857692 0 Loop time of 4.64568 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98563776126 -2.98576918625 -2.98576918625 Force two-norm initial, final = 0.0226004 8.62183e-11 Force max component initial, final = 0.0217829 6.64854e-11 Final line search alpha, max atom move = 0.5 3.32427e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5057 | 4.5057 | 4.5057 | 0.0 | 96.99 Neigh | 0.002526 | 0.002526 | 0.002526 | 0.0 | 0.05 Comm | 0.035233 | 0.035233 | 0.035233 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.02 Other | | 0.1014 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312703 -2.9867906 -2.9867906 -3.7951894 -1.3343145 0.74892411 -10.800178 -2.9867906 0 1312800 -2.9868483 -2.9868483 0.085458531 0.039322161 0.3386043 -0.12155087 -2.9868483 0 1312900 -2.9868488 -2.9868488 -0.033472412 -0.059138251 0.022018353 -0.063297337 -2.9868488 0 1313000 -2.9868489 -2.9868489 -0.028486183 -0.042450091 -0.038553029 -0.0044554298 -2.9868489 0 1313100 -2.9868489 -2.9868489 0.012531036 0.01186503 0.007366079 0.018362 -2.9868489 0 1313200 -2.9868489 -2.9868489 -0.0075430666 -0.0047439821 -0.0077012282 -0.010183989 -2.9868489 0 1313300 -2.9868489 -2.9868489 0.0017821118 0.0020367805 0.0012916529 0.002017902 -2.9868489 0 1313400 -2.9868489 -2.9868489 -3.5323337e-05 -2.8327011e-05 -4.2185047e-05 -3.5457954e-05 -2.9868489 0 1313407 -2.9868489 -2.9868489 -1.0964106e-06 1.1473948e-05 1.1192383e-05 -2.5955563e-05 -2.9868489 0 Loop time of 4.65491 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98679057492 -2.98684890739 -2.98684890739 Force two-norm initial, final = 0.0154988 4.71044e-08 Force max component initial, final = 0.014813 3.56016e-08 Final line search alpha, max atom move = 0.5 1.78008e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.516 | 4.516 | 4.516 | 0.0 | 97.02 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.04 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.02 Other | | 0.1011 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313407 -2.9871763 -2.9871763 -1.2261154 -1.9536666 1.5700476 -3.2947274 -2.9871763 0 1313500 -2.9871818 -2.9871818 -0.053539771 -0.20260983 -0.014435456 0.056425975 -2.9871818 0 1313600 -2.9871818 -2.9871818 -0.0048316754 -0.0060188933 0.0017977841 -0.010273917 -2.9871818 0 1313700 -2.9871818 -2.9871818 -0.003012532 0.00097104347 -0.0052988636 -0.0047097758 -2.9871818 0 1313800 -2.9871818 -2.9871818 -6.8044e-05 -0.00013848095 -0.00015937444 9.372339e-05 -2.9871818 0 1313816 -2.9871818 -2.9871818 -1.7200508e-05 -7.0964551e-05 9.2333417e-05 -7.297039e-05 -2.9871818 0 Loop time of 2.61139 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98717629698 -2.98718180787 -2.98718180787 Force two-norm initial, final = 0.00581607 2.61378e-07 Force max component initial, final = 0.00451776 1.2659e-07 Final line search alpha, max atom move = 0.5 6.32949e-08 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5342 | 2.5342 | 2.5342 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 0.76 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.00 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.02 Other | | 0.05678 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313816 -2.9867407 -2.9867407 1.5008665 -2.4580054 2.3370907 4.6235141 -2.9867407 0 1313900 -2.9867512 -2.9867512 0.17261676 0.010726235 0.13755628 0.36956778 -2.9867512 0 1314000 -2.9867512 -2.9867512 -0.0017322707 -0.0014352343 6.3169519e-05 -0.0038247474 -2.9867512 0 1314100 -2.9867512 -2.9867512 0.00010676958 0.00010757332 6.3381997e-05 0.00014935344 -2.9867512 0 1314171 -2.9867512 -2.9867512 3.0996198e-09 8.5482817e-07 -9.6667342e-07 1.2114411e-07 -2.9867512 0 Loop time of 2.38285 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98674068579 -2.98675119832 -2.98675119832 Force two-norm initial, final = 0.00806062 5.28178e-09 Force max component initial, final = 0.00633932 1.35859e-09 Final line search alpha, max atom move = 0.5 6.79294e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3128 | 2.3128 | 2.3128 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.0518 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314171 -2.9856784 -2.9856784 3.7438585 -2.8697934 2.8225007 11.278868 -2.9856784 0 1314200 -2.9857311 -2.9857311 0.18330311 -0.08163268 0.4698687 0.16167332 -2.9857311 0 1314300 -2.9857347 -2.9857347 -0.057186897 -0.26267791 -0.13119633 0.22231355 -2.9857347 0 1314400 -2.9857354 -2.9857354 0.0038386283 0.13874173 -0.0036918412 -0.123534 -2.9857354 0 1314500 -2.9857355 -2.9857355 0.012122939 -0.061705588 0.0035664807 0.094507924 -2.9857355 0 1314600 -2.9857356 -2.9857356 0.0001368157 -1.469373e-05 0.0027619604 -0.0023368195 -2.9857356 0 1314700 -2.9857356 -2.9857356 -0.00078458339 -3.4031319e-05 -0.00058250237 -0.0017372165 -2.9857356 0 1314800 -2.9857356 -2.9857356 -9.9743315e-05 -4.9236107e-05 -0.00012164934 -0.00012834449 -2.9857356 0 1314882 -2.9857356 -2.9857356 1.4441399e-08 -2.3246374e-06 8.5457917e-06 -6.17783e-06 -2.9857356 0 Loop time of 4.75031 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98567842612 -2.98573558778 -2.98573558778 Force two-norm initial, final = 0.0169729 1.57344e-08 Force max component initial, final = 0.0154659 1.17197e-08 Final line search alpha, max atom move = 0.5 5.85985e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6087 | 4.6087 | 4.6087 | 0.0 | 97.02 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.08 Comm | 0.034755 | 0.034755 | 0.034755 | 0.0 | 0.73 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.01 Other | | 0.1022 | | | 2.15 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: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314882 -2.9842901 -2.9842901 5.1429711 -2.8639703 3.074311 15.218572 -2.9842901 0 1314900 -2.9843764 -2.9843764 0.11912435 -0.41335867 0.24175097 0.52898076 -2.9843764 0 1315000 -2.9843896 -2.9843896 -0.27833383 0.017899795 -0.38990713 -0.46299416 -2.9843896 0 1315100 -2.9843905 -2.9843905 0.015861018 -0.099780997 0.13936638 0.0079976761 -2.9843905 0 1315200 -2.9843906 -2.9843906 0.076238262 0.12423931 0.028934487 0.075540986 -2.9843906 0 1315300 -2.9843907 -2.9843907 0.0051931798 0.02231964 -0.0026283845 -0.0041117165 -2.9843907 0 1315400 -2.9843907 -2.9843907 -0.0078592954 -0.003141008 -0.012459472 -0.0079774064 -2.9843907 0 1315500 -2.9843907 -2.9843907 -1.2410603e-05 -9.2751417e-05 5.848168e-05 -2.9620731e-06 -2.9843907 0 1315593 -2.9843907 -2.9843907 9.2111983e-08 -1.2386934e-05 3.8859422e-05 -2.6196152e-05 -2.9843907 0 Loop time of 4.73072 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98429008499 -2.98439067477 -2.98439067477 Force two-norm initial, final = 0.022415 7.14391e-08 Force max component initial, final = 0.020873 5.3309e-08 Final line search alpha, max atom move = 0.5 2.66545e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.588 | 4.588 | 4.588 | 0.0 | 96.98 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.08 Comm | 0.03576 | 0.03576 | 0.03576 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1021 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315593 -2.9854494 -2.9854494 -3.907323 -0.76756913 0.22726475 -11.181665 -2.9854494 0 1315600 -2.985493 -2.985493 -3.6354428 -3.2065574 -2.0429407 -5.6568302 -2.985493 0 1315700 -2.9855117 -2.9855117 0.031340127 0.10534408 0.057239435 -0.068563134 -2.9855117 0 1315800 -2.9855121 -2.9855121 -0.00060671067 0.014753958 -0.0041930547 -0.012381035 -2.9855121 0 1315900 -2.9855121 -2.9855121 0.00077247539 -0.0004662944 -0.0064787279 0.0092624485 -2.9855121 0 1316000 -2.9855121 -2.9855121 0.00083533104 0.00040111211 0.00052812758 0.0015767534 -2.9855121 0 1316100 -2.9855121 -2.9855121 0.00014696222 6.3905275e-05 0.00029379879 8.3182607e-05 -2.9855121 0 1316200 -2.9855121 -2.9855121 8.5905293e-06 2.0349692e-05 5.7033105e-06 -2.8141491e-07 -2.9855121 0 1316299 -2.9855121 -2.9855121 1.1673613e-09 6.5537111e-08 -8.7841521e-08 2.5806494e-08 -2.9855121 0 Loop time of 4.60275 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9854493549 -2.98551207836 -2.98551207836 Force two-norm initial, final = 0.0159474 3.18513e-09 Force max component initial, final = 0.015341 8.89294e-10 Final line search alpha, max atom move = 0.5 4.44647e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4638 | 4.4638 | 4.4638 | 0.0 | 96.98 Neigh | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.06 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 0.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.1 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316299 -2.9840472 -2.9840472 5.2843742 -3.0120128 3.4206217 15.444514 -2.9840472 0 1316300 -2.9840528 -2.9840528 -3.4862862 -4.9122588 -3.0835044 -2.4630953 -2.9840528 0 1316400 -2.9841503 -2.9841503 0.24795643 0.41743103 0.20283707 0.1236012 -2.9841503 0 1316500 -2.9841504 -2.9841504 0.039837124 -0.0082088168 0.0874918 0.040228389 -2.9841504 0 1316600 -2.9841505 -2.9841505 0.0044712638 -0.0039610193 -0.013056474 0.030431285 -2.9841505 0 1316700 -2.9841505 -2.9841505 0.0052993739 -0.0005453093 0.007483415 0.0089600161 -2.9841505 0 1316800 -2.9841505 -2.9841505 -0.0017653174 0.0022583124 -0.0030174589 -0.0045368057 -2.9841505 0 1316900 -2.9841505 -2.9841505 0.00017755551 -0.0015114505 0.00067796414 0.0013661529 -2.9841505 0 1317000 -2.9841505 -2.9841505 5.6246746e-05 0.00043125536 -6.0862827e-05 -0.00020165229 -2.9841505 0 1317006 -2.9841505 -2.9841505 -3.5478171e-06 -4.0555152e-06 -6.0482618e-06 -5.3967442e-07 -2.9841505 0 Loop time of 4.66161 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98404715291 -2.98415047896 -2.98415047896 Force two-norm initial, final = 0.0228519 2.15364e-07 Force max component initial, final = 0.0211838 4.45618e-08 Final line search alpha, max atom move = 0.5 2.22809e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5191 | 4.5191 | 4.5191 | 0.0 | 96.94 Neigh | 0.0047662 | 0.0047662 | 0.0047662 | 0.0 | 0.10 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 0.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Other | | 0.1015 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317006 -2.9827038 -2.9827038 5.2636312 -2.7343142 3.055337 15.469871 -2.9827038 0 1317100 -2.982805 -2.982805 0.042327217 0.088074137 0.027439846 0.011467668 -2.982805 0 1317200 -2.9828052 -2.9828052 -0.00026830417 0.0083987877 -0.018833169 0.009629469 -2.9828052 0 1317300 -2.9828052 -2.9828052 -0.0044176301 -0.0052414507 -0.0043673422 -0.0036440976 -2.9828052 0 1317400 -2.9828052 -2.9828052 0.0005146949 0.0003586304 0.00080485382 0.00038060049 -2.9828052 0 1317500 -2.9828052 -2.9828052 -1.3626151e-05 0.00015178534 1.0339066e-05 -0.00020300286 -2.9828052 0 1317600 -2.9828052 -2.9828052 -3.7211754e-05 2.2606537e-05 -9.0001026e-05 -4.4240774e-05 -2.9828052 0 1317700 -2.9828052 -2.9828052 7.2118446e-06 1.1254595e-05 3.3840017e-06 6.9969372e-06 -2.9828052 0 1317712 -2.9828052 -2.9828052 2.32519e-13 -8.6176236e-09 2.0387162e-08 -1.1768841e-08 -2.9828052 0 Loop time of 4.73478 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98270383282 -2.98280524888 -2.98280524888 Force two-norm initial, final = 0.0227165 3.42156e-09 Force max component initial, final = 0.0212256 6.8779e-10 Final line search alpha, max atom move = 0.5 3.43895e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5917 | 4.5917 | 4.5917 | 0.0 | 96.98 Neigh | 0.0035219 | 0.0035219 | 0.0035219 | 0.0 | 0.07 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.01 Other | | 0.1029 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317712 -2.9815069 -2.9815069 4.8113672 -2.2695194 2.608853 14.094768 -2.9815069 0 1317800 -2.9815903 -2.9815903 -0.018519318 0.070053484 0.064323307 -0.18993475 -2.9815903 0 1317900 -2.9815905 -2.9815905 -0.019588295 -0.00086557594 -0.10689491 0.048995599 -2.9815905 0 1318000 -2.9815905 -2.9815905 0.044053512 0.083475205 0.01266019 0.036025142 -2.9815905 0 1318100 -2.9815905 -2.9815905 0.0090514138 0.009256768 -0.00093822671 0.0188357 -2.9815905 0 1318200 -2.9815905 -2.9815905 0.00050368589 0.00024003364 0.0010005173 0.00027050679 -2.9815905 0 1318229 -2.9815905 -2.9815905 1.3719587e-05 2.1140139e-05 -2.4736163e-05 4.4754786e-05 -2.9815905 0 Loop time of 3.49505 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98150692664 -2.98159053111 -2.98159053111 Force two-norm initial, final = 0.0205997 1.03283e-07 Force max component initial, final = 0.0193452 6.14243e-08 Final line search alpha, max atom move = 0.5 3.07121e-08 Iterations, force evaluations = 517 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3886 | 3.3886 | 3.3886 | 0.0 | 96.95 Neigh | 0.00388 | 0.00388 | 0.00388 | 0.0 | 0.11 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 0.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.02 Other | | 0.07578 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318229 -2.9805117 -2.9805117 4.0617447 -1.8109504 2.0942501 11.901934 -2.9805117 0 1318300 -2.9805675 -2.9805675 0.63704045 0.25429533 0.88718393 0.76964209 -2.9805675 0 1318400 -2.9805708 -2.9805708 -0.17836585 -0.20672167 -0.35672998 0.028354103 -2.9805708 0 1318500 -2.9805712 -2.9805712 -0.0045824419 0.059389816 0.0073556883 -0.08049283 -2.9805712 0 1318600 -2.9805713 -2.9805713 0.0042934902 0.0019412148 0.0056327331 0.0053065226 -2.9805713 0 1318700 -2.9805713 -2.9805713 -0.0077142623 0.001676985 -0.01068353 -0.014136242 -2.9805713 0 1318800 -2.9805713 -2.9805713 0.0011238419 0.0026130147 0.0011401989 -0.00038168799 -2.9805713 0 1318900 -2.9805713 -2.9805713 -2.3107506e-05 7.0867701e-06 -1.1106304e-05 -6.5302984e-05 -2.9805713 0 1318934 -2.9805713 -2.9805713 -2.1187807e-07 8.9878634e-06 -4.8332271e-06 -4.7902705e-06 -2.9805713 0 Loop time of 4.49078 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98051167017 -2.98057133957 -2.98057133957 Force two-norm initial, final = 0.0173421 1.65613e-08 Force max component initial, final = 0.0163406 1.23438e-08 Final line search alpha, max atom move = 0.5 6.1719e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3542 | 4.3542 | 4.3542 | 0.0 | 96.96 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.09 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 0.76 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.09733 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318934 -2.9797432 -2.9797432 3.1185506 -1.4341002 1.56045 9.2293019 -2.9797432 0 1319000 -2.9797777 -2.9797777 -0.68020288 -0.54438377 -0.83521443 -0.66101043 -2.9797777 0 1319100 -2.9797792 -2.9797792 0.030531354 0.027994067 -0.028004004 0.091603998 -2.9797792 0 1319200 -2.9797793 -2.9797793 -0.0029240365 0.047265508 -0.005508015 -0.050529603 -2.9797793 0 1319300 -2.9797793 -2.9797793 -0.0040213053 -0.0034006427 -0.0048045161 -0.0038587569 -2.9797793 0 1319400 -2.9797793 -2.9797793 0.0018635084 -0.001444853 -0.001765762 0.0088011402 -2.9797793 0 1319500 -2.9797793 -2.9797793 -2.6302861e-05 -3.1458226e-05 2.1015653e-05 -6.8466011e-05 -2.9797793 0 1319600 -2.9797793 -2.9797793 7.8300408e-06 6.5292071e-06 2.1182252e-06 1.484269e-05 -2.9797793 0 1319641 -2.9797793 -2.9797793 -4.1424458e-09 -1.4910934e-08 1.7508881e-08 -1.5025284e-08 -2.9797793 0 Loop time of 4.71476 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97974316227 -2.97977932127 -2.97977932127 Force two-norm initial, final = 0.0134384 5.72482e-10 Force max component initial, final = 0.0126747 1.4457e-10 Final line search alpha, max atom move = 0.5 7.2285e-11 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5719 | 4.5719 | 4.5719 | 0.0 | 96.97 Neigh | 0.0039852 | 0.0039852 | 0.0039852 | 0.0 | 0.08 Comm | 0.035409 | 0.035409 | 0.035409 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319641 -2.9792107 -2.9792107 2.2296104 -0.85999041 1.1046976 6.444124 -2.9792107 0 1319700 -2.9792278 -2.9792278 -0.58813616 -0.49617897 -0.46703036 -0.80119915 -2.9792278 0 1319800 -2.9792284 -2.9792284 0.056219262 0.10847562 0.094470568 -0.034288398 -2.9792284 0 1319900 -2.9792284 -2.9792284 0.0084116801 -0.0049670124 -0.0012784929 0.031480546 -2.9792284 0 1320000 -2.9792284 -2.9792284 0.00063852948 -0.00080096863 0.0015326871 0.00118387 -2.9792284 0 1320100 -2.9792284 -2.9792284 -0.0010905573 -0.0017375925 -0.00089941195 -0.00063466727 -2.9792284 0 1320102 -2.9792284 -2.9792284 4.5323588e-05 0.00015392742 4.6228656e-06 -2.2579521e-05 -2.9792284 0 Loop time of 3.06172 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97921074607 -2.97922844022 -2.97922844022 Force two-norm initial, final = 0.00935535 3.32004e-07 Force max component initial, final = 0.00885166 2.11472e-07 Final line search alpha, max atom move = 1 2.11472e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9695 | 2.9695 | 2.9695 | 0.0 | 96.99 Neigh | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.06 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.02 Other | | 0.06666 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1320102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320102 -2.9789202 -2.9789202 1.0702364 -0.6832938 0.49566823 3.3983349 -2.9789202 0 1320200 -2.9789254 -2.9789254 -0.0043448249 -0.0030995026 0.00097954998 -0.010914522 -2.9789254 0 1320300 -2.9789254 -2.9789254 -0.0015641236 -0.0041542759 0.00079899183 -0.0013370869 -2.9789254 0 1320400 -2.9789254 -2.9789254 -0.00035095833 -0.00093648484 -4.9909889e-05 -6.6480252e-05 -2.9789254 0 1320500 -2.9789254 -2.9789254 4.1825167e-05 3.2640362e-05 1.2146674e-07 9.2713673e-05 -2.9789254 0 1320600 -2.9789254 -2.9789254 -1.49694e-06 -3.6631883e-06 6.696165e-06 -7.5237968e-06 -2.9789254 0 1320700 -2.9789254 -2.9789254 1.3125831e-08 4.8014509e-08 -4.275437e-07 4.1890669e-07 -2.9789254 0 1320800 -2.9789254 -2.9789254 2.6642399e-07 7.0207436e-07 4.8910375e-07 -3.9190614e-07 -2.9789254 0 1320808 -2.9789254 -2.9789254 7.4091691e-10 1.2814787e-09 -1.317041e-09 2.258313e-09 -2.9789254 0 Loop time of 4.62507 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97892016896 -2.9789253855 -2.9789253855 Force two-norm initial, final = 0.00497506 1.40203e-10 Force max component initial, final = 0.00466868 3.55006e-11 Final line search alpha, max atom move = 0.5 1.77503e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4891 | 4.4891 | 4.4891 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035024 | 0.035024 | 0.035024 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320808 -2.9788715 -2.9788715 0.2859034 -0.084760195 0.12473368 0.8177367 -2.9788715 0 1320900 -2.9788717 -2.9788717 -0.00040522049 -0.0020259813 0.00040519959 0.00040512025 -2.9788717 0 1321000 -2.9788717 -2.9788717 -4.2627882e-05 -7.0593073e-05 1.8243111e-05 -7.5533682e-05 -2.9788717 0 1321100 -2.9788717 -2.9788717 3.0852721e-07 1.8695855e-07 6.4129715e-07 9.7325928e-08 -2.9788717 0 1321163 -2.9788717 -2.9788717 -1.1227383e-12 -3.7637832e-09 2.5915946e-09 1.1688204e-09 -2.9788717 0 Loop time of 2.29703 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97887146776 -2.97887167948 -2.97887167948 Force two-norm initial, final = 0.00116686 8.30872e-11 Force max component initial, final = 0.00112351 1.85307e-11 Final line search alpha, max atom move = 0.5 9.26533e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2292 | 2.2292 | 2.2292 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.75 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Other | | 0.0501 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321163 -2.9790651 -2.9790651 -0.71295008 0.41818796 -0.30278783 -2.2542504 -2.9790651 0 1321200 -2.9790671 -2.9790671 0.15577402 0.063580033 0.25597419 0.14776784 -2.9790671 0 1321300 -2.9790673 -2.9790673 0.021673862 0.03291144 0.0068662436 0.025243902 -2.9790673 0 1321400 -2.9790673 -2.9790673 0.0016388193 0.00013651805 0.0047469639 3.29759e-05 -2.9790673 0 1321500 -2.9790673 -2.9790673 0.0020367897 0.0040103257 -0.00023328643 0.0023333298 -2.9790673 0 1321600 -2.9790673 -2.9790673 4.2276784e-05 -1.1651362e-05 7.2811908e-05 6.5669806e-05 -2.9790673 0 1321700 -2.9790673 -2.9790673 1.5431947e-05 1.8261658e-05 2.8613157e-06 2.5172868e-05 -2.9790673 0 1321702 -2.9790673 -2.9790673 -1.9785817e-06 -5.6605018e-06 1.0794763e-05 -1.1070007e-05 -2.9790673 0 Loop time of 3.51029 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97906512988 -2.97906725707 -2.97906725707 Force two-norm initial, final = 0.00327236 2.65341e-08 Force max component initial, final = 0.00309722 1.52097e-08 Final line search alpha, max atom move = 1 1.52097e-08 Iterations, force evaluations = 539 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4071 | 3.4071 | 3.4071 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 0.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 Other | | 0.07624 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321702 -2.9795018 -2.9795018 -1.6457756 0.74229403 -0.7459737 -4.933647 -2.9795018 0 1321800 -2.9795127 -2.9795127 0.014065921 -0.045796516 -0.03913602 0.1271303 -2.9795127 0 1321900 -2.9795127 -2.9795127 0.013078256 0.015806818 0.0095328454 0.013895104 -2.9795127 0 1322000 -2.9795127 -2.9795127 -0.0040016209 -0.006367971 -0.0037242587 -0.001912633 -2.9795127 0 1322100 -2.9795127 -2.9795127 4.0108589e-06 1.9052738e-05 -8.8138449e-05 8.1118288e-05 -2.9795127 0 1322200 -2.9795127 -2.9795127 1.4782837e-06 1.4820121e-05 -2.527661e-05 1.4891341e-05 -2.9795127 0 1322300 -2.9795127 -2.9795127 5.1795818e-06 -3.0219805e-06 -2.8855839e-05 4.7416565e-05 -2.9795127 0 1322400 -2.9795127 -2.9795127 7.0569623e-06 -4.2554649e-06 8.4161747e-06 1.7010177e-05 -2.9795127 0 1322409 -2.9795127 -2.9795127 1.8404624e-08 2.2437503e-07 -9.5896457e-08 -7.3264699e-08 -2.9795127 0 Loop time of 4.65501 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950181002 -2.97951273169 -2.97951273169 Force two-norm initial, final = 0.00715227 1.07088e-08 Force max component initial, final = 0.00677822 1.89465e-09 Final line search alpha, max atom move = 0.5 9.47326e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5171 | 4.5171 | 4.5171 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 0.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.1018 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322409 -2.9801765 -2.9801765 -2.5123161 1.1309821 -1.2270516 -7.4408787 -2.9801765 0 1322500 -2.9802022 -2.9802022 0.096307074 0.20498748 0.056940706 0.02699304 -2.9802022 0 1322600 -2.9802023 -2.9802023 -0.012996482 -0.0038945731 -0.015778673 -0.019316201 -2.9802023 0 1322700 -2.9802023 -2.9802023 -0.00025109471 0.00025173444 -0.00093758161 -6.7436966e-05 -2.9802023 0 1322764 -2.9802023 -2.9802023 -1.1402728e-07 1.2262868e-06 1.9586399e-06 -3.5270086e-06 -2.9802023 0 Loop time of 2.30773 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98017654922 -2.98020234076 -2.98020234076 Force two-norm initial, final = 0.0108189 6.51138e-08 Force max component initial, final = 0.0102216 1.28648e-08 Final line search alpha, max atom move = 0.5 6.43241e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2374 | 2.2374 | 2.2374 | 0.0 | 96.95 Neigh | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.08 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.77 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.05039 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 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 : 1322764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322764 -2.981081 -2.981081 -3.3467132 1.4447702 -1.6809579 -9.8039517 -2.981081 0 1322800 -2.9811224 -2.9811224 0.27723353 0.95296016 -0.095748464 -0.025511092 -2.9811224 0 1322900 -2.9811263 -2.9811263 0.051938523 -0.1282963 0.6055284 -0.32141652 -2.9811263 0 1323000 -2.9811266 -2.9811266 -0.0039751351 -0.030154172 0.013598534 0.0046302332 -2.9811266 0 1323100 -2.9811266 -2.9811266 0.025728365 0.033434899 0.0048666558 0.03888354 -2.9811266 0 1323200 -2.9811266 -2.9811266 0.0028207882 0.004749904 0.0076198981 -0.0039074374 -2.9811266 0 1323300 -2.9811266 -2.9811266 0.00096081729 0.002726088 0.0013479856 -0.0011916218 -2.9811266 0 1323304 -2.9811266 -2.9811266 0.00048799423 0.00080868531 0.00089661624 -0.00024131885 -2.9811266 0 Loop time of 3.65086 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98108098385 -2.98112663553 -2.98112663553 Force two-norm initial, final = 0.0142607 1.85524e-06 Force max component initial, final = 0.0134653 1.23119e-06 Final line search alpha, max atom move = 1 1.23119e-06 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5422 | 3.5422 | 3.5422 | 0.0 | 97.02 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.05 Comm | 0.027331 | 0.027331 | 0.027331 | 0.0 | 0.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.02 Other | | 0.07891 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1323304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323304 -2.9821952 -2.9821952 -3.9965929 1.864456 -2.0797841 -11.774451 -2.9821952 0 1323400 -2.9822621 -2.9822621 -0.16695346 0.11021678 -0.37929869 -0.23177847 -2.9822621 0 1323500 -2.9822626 -2.9822626 -0.066713756 -0.089837082 -0.038516563 -0.071787624 -2.9822626 0 1323600 -2.9822626 -2.9822626 -0.0075914584 -0.01222446 0.0066702874 -0.017220202 -2.9822626 0 1323671 -2.9822626 -2.9822626 0.00012818447 1.4580458e-05 0.00030993839 6.0034558e-05 -2.9822626 0 Loop time of 2.46928 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98219515938 -2.98226264077 -2.98226264077 Force two-norm initial, final = 0.0171717 5.67107e-07 Force max component initial, final = 0.0161677 4.25475e-07 Final line search alpha, max atom move = 0.5 2.12738e-07 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 96.93 Neigh | 0.0035291 | 0.0035291 | 0.0035291 | 0.0 | 0.14 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 0.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Other | | 0.05333 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323671 -2.9834767 -2.9834767 -4.4981162 2.1807058 -2.4685203 -13.206534 -2.9834767 0 1323700 -2.9835576 -2.9835576 0.03780422 -0.026657799 -0.067600791 0.20767125 -2.9835576 0 1323800 -2.983563 -2.983563 0.082901579 0.064642514 0.067263907 0.11679832 -2.983563 0 1323900 -2.9835634 -2.9835634 0.0048262004 -0.003694058 0.030752778 -0.012580118 -2.9835634 0 1324000 -2.9835634 -2.9835634 -0.0059772244 -0.0058808188 -0.0030709727 -0.0089798817 -2.9835634 0 1324100 -2.9835634 -2.9835634 0.0017012991 0.0024087405 0.0012422979 0.001452859 -2.9835634 0 1324200 -2.9835634 -2.9835634 0.00016777726 -0.0011923988 0.0012059627 0.00048976788 -2.9835634 0 1324300 -2.9835634 -2.9835634 -6.912011e-05 -5.5880198e-05 -9.3808575e-05 -5.7671557e-05 -2.9835634 0 1324377 -2.9835634 -2.9835634 2.6365589e-08 3.0573162e-07 -6.3142949e-08 -1.634919e-07 -2.9835634 0 Loop time of 4.65411 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98347672472 -2.98356344295 -2.98356344295 Force two-norm initial, final = 0.0193157 2.25276e-08 Force max component initial, final = 0.0181288 4.61327e-09 Final line search alpha, max atom move = 0.5 2.30664e-09 Iterations, force evaluations = 706 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5133 | 4.5133 | 4.5133 | 0.0 | 96.97 Neigh | 0.00389 | 0.00389 | 0.00389 | 0.0 | 0.08 Comm | 0.035061 | 0.035061 | 0.035061 | 0.0 | 0.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Other | | 0.101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324377 -2.9848432 -2.9848432 -4.7441582 2.4378055 -2.86029 -13.80999 -2.9848432 0 1324400 -2.9849262 -2.9849262 -0.58540553 -0.63315734 -0.51074317 -0.61231608 -2.9849262 0 1324500 -2.9849378 -2.9849378 0.066977841 0.47879153 -0.0063572749 -0.27150073 -2.9849378 0 1324600 -2.9849391 -2.9849391 0.10474499 0.058396941 0.27711739 -0.02127936 -2.9849391 0 1324700 -2.9849396 -2.9849396 0.059287537 0.067549169 0.0032249799 0.10708846 -2.9849396 0 1324800 -2.9849397 -2.9849397 0.0023419537 -0.0032429264 0.0053453403 0.0049234473 -2.9849397 0 1324900 -2.9849397 -2.9849397 -3.6967725e-05 0.0009191577 -0.00041070142 -0.00061935945 -2.9849397 0 1325000 -2.9849397 -2.9849397 -0.00031181922 -0.00093831997 -0.00025529354 0.00025815586 -2.9849397 0 1325081 -2.9849397 -2.9849397 4.4873737e-07 -2.0336435e-06 4.6525168e-06 -1.2726612e-06 -2.9849397 0 Loop time of 4.7665 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98484322704 -2.98493968287 -2.98493968287 Force two-norm initial, final = 0.0203029 3.04745e-08 Force max component initial, final = 0.018951 6.55044e-09 Final line search alpha, max atom move = 0.5 3.27522e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6231 | 4.6231 | 4.6231 | 0.0 | 96.99 Neigh | 0.0035248 | 0.0035248 | 0.0035248 | 0.0 | 0.07 Comm | 0.035591 | 0.035591 | 0.035591 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.01 Other | | 0.1034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325081 -2.9861544 -2.9861544 -4.39327 2.7426617 -3.0624161 -12.860056 -2.9861544 0 1325100 -2.9862251 -2.9862251 -0.89325625 -1.6470672 -0.068844107 -0.96385741 -2.9862251 0 1325200 -2.986237 -2.986237 -0.087083555 -0.43839121 -0.59448106 0.77162161 -2.986237 0 1325300 -2.9862391 -2.9862391 -0.033446335 0.13094541 -0.17370133 -0.057583084 -2.9862391 0 1325400 -2.9862393 -2.9862393 -0.043487644 0.02378519 -0.092696197 -0.061551924 -2.9862393 0 1325500 -2.9862393 -2.9862393 -0.0029296231 -0.0029610924 -0.0043013394 -0.0015264374 -2.9862393 0 1325600 -2.9862393 -2.9862393 -0.00025870355 -0.00085995915 -0.00027101381 0.00035486231 -2.9862393 0 1325700 -2.9862393 -2.9862393 -7.7682841e-05 -0.00017090722 4.060987e-05 -0.00010275117 -2.9862393 0 1325792 -2.9862393 -2.9862393 3.6925405e-09 -6.2997383e-07 2.3794816e-07 4.0310329e-07 -2.9862393 0 Loop time of 4.79876 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98615436315 -2.98623930423 -2.98623930423 Force two-norm initial, final = 0.0191481 1.29749e-09 Force max component initial, final = 0.0176415 8.63793e-10 Final line search alpha, max atom move = 0.5 4.31896e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6527 | 4.6527 | 4.6527 | 0.0 | 96.96 Neigh | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 0.14 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 0.74 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1028 | | | 2.14 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325792 -2.987185 -2.987185 -3.3732206 2.9116571 -3.0979199 -9.9333991 -2.987185 0 1325800 -2.98722 -2.98722 0.58916118 1.3290335 0.98465325 -0.54620323 -2.98722 0 1325900 -2.9872361 -2.9872361 -0.080745879 -0.073361332 -0.18796283 0.019086521 -2.9872361 0 1326000 -2.9872362 -2.9872362 -0.0054678227 -0.016316618 -0.0005848889 0.00049803892 -2.9872362 0 1326100 -2.9872362 -2.9872362 -0.0078588758 0.0040288027 0.0028885302 -0.03049396 -2.9872362 0 1326162 -2.9872362 -2.9872362 2.17861e-06 0.00013792247 -0.00013010136 -1.2852755e-06 -2.9872362 0 Loop time of 2.38592 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98718499841 -2.98723621565 -2.98723621565 Force two-norm initial, final = 0.0152949 3.47123e-07 Force max component initial, final = 0.0136226 1.89067e-07 Final line search alpha, max atom move = 0.5 9.45336e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3125 | 2.3125 | 2.3125 | 0.0 | 96.92 Neigh | 0.0035703 | 0.0035703 | 0.0035703 | 0.0 | 0.15 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 0.76 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.05111 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326162 -2.987661 -2.987661 -1.5448123 2.8972369 -2.9435273 -4.5881465 -2.987661 0 1326200 -2.9876716 -2.9876716 0.21097414 0.077699691 0.34661455 0.20860818 -2.9876716 0 1326300 -2.9876719 -2.9876719 0.014953057 0.01372279 0.019738078 0.011398304 -2.9876719 0 1326400 -2.9876719 -2.9876719 0.0089536419 -3.410986e-06 -0.0028958678 0.029760204 -2.9876719 0 1326500 -2.9876719 -2.9876719 -0.0037459516 -0.0073356239 -0.0027506121 -0.0011516187 -2.9876719 0 1326540 -2.9876719 -2.9876719 4.6658513e-05 6.4602843e-05 0.00014534981 -6.9977112e-05 -2.9876719 0 Loop time of 2.45732 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98766097397 -2.9876719199 -2.9876719199 Force two-norm initial, final = 0.00864066 3.98639e-07 Force max component initial, final = 0.00629071 1.99292e-07 Final line search alpha, max atom move = 0.5 9.96461e-08 Iterations, force evaluations = 378 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3853 | 2.3853 | 2.3853 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.75 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Other | | 0.05311 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326540 -2.9873459 -2.9873459 1.2693375 2.8002416 -2.2451876 3.2529585 -2.9873459 0 1326600 -2.9873509 -2.9873509 0.11953616 0.20247096 -0.18185511 0.33799263 -2.9873509 0 1326700 -2.9873511 -2.9873511 0.084953926 0.090259716 0.099136024 0.065466037 -2.9873511 0 1326800 -2.9873511 -2.9873511 0.0018417578 -0.00024922369 0.0063912874 -0.00061679036 -2.9873511 0 1326900 -2.9873511 -2.9873511 -0.0027961707 -0.0035900856 0.0026641865 -0.007462613 -2.9873511 0 1327000 -2.9873511 -2.9873511 -0.001660815 0.0016671468 -0.0054442957 -0.0012052962 -2.9873511 0 1327100 -2.9873511 -2.9873511 0.0012387107 0.00089117423 0.0019912963 0.00083366155 -2.9873511 0 1327200 -2.9873511 -2.9873511 -3.757881e-05 0.00017586512 -0.00030759703 1.8995477e-05 -2.9873511 0 1327211 -2.9873511 -2.9873511 -0.00010473128 -0.00053397539 0.00028058752 -6.0805968e-05 -2.9873511 0 Loop time of 4.44737 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98734593666 -2.98735111931 -2.98735111931 Force two-norm initial, final = 0.00675285 8.47948e-07 Force max component initial, final = 0.00445963 7.3204e-07 Final line search alpha, max atom move = 1 7.3204e-07 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3165 | 4.3165 | 4.3165 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033329 | 0.033329 | 0.033329 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.02 Other | | 0.09665 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327211 -2.986203 -2.986203 4.1425894 2.2072332 -1.4535271 11.674062 -2.986203 0 1327300 -2.9862636 -2.9862636 0.072063492 -0.32826134 0.48410476 0.06034706 -2.9862636 0 1327400 -2.9862646 -2.9862646 0.075197842 0.046401398 0.096011062 0.083181065 -2.9862646 0 1327500 -2.9862646 -2.9862646 0.015337638 0.017207146 -0.010044253 0.038850021 -2.9862646 0 1327600 -2.9862646 -2.9862646 -0.0078407888 -0.00015679553 0.031970059 -0.055335629 -2.9862646 0 1327700 -2.9862646 -2.9862646 0.0012187119 -0.0014471893 -0.0061834124 0.011286737 -2.9862646 0 1327800 -2.9862646 -2.9862646 -0.0031019009 -0.0029561705 -0.0038193826 -0.0025301496 -2.9862646 0 1327900 -2.9862646 -2.9862646 -3.6278992e-06 -2.5858221e-05 3.1167238e-05 -1.6192715e-05 -2.9862646 0 1327918 -2.9862646 -2.9862646 6.3259287e-08 -1.8907687e-07 5.4112634e-07 -1.6227161e-07 -2.9862646 0 Loop time of 4.68431 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98620300033 -2.98626462167 -2.98626462167 Force two-norm initial, final = 0.0170128 1.06099e-08 Force max component initial, final = 0.0160057 2.41194e-09 Final line search alpha, max atom move = 0.5 1.20597e-09 Iterations, force evaluations = 707 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5434 | 4.5434 | 4.5434 | 0.0 | 96.99 Neigh | 0.0039029 | 0.0039029 | 0.0039029 | 0.0 | 0.08 Comm | 0.035085 | 0.035085 | 0.035085 | 0.0 | 0.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.101 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327918 -2.9844468 -2.9844468 6.5519606 1.4156827 -0.70229093 18.94249 -2.9844468 0 1328000 -2.9845984 -2.9845984 -1.0441714 -0.53888804 -0.88269484 -1.7109314 -2.9845984 0 1328100 -2.9845996 -2.9845996 -0.086191802 -0.16598591 -0.067228902 -0.025360597 -2.9845996 0 1328200 -2.9845996 -2.9845996 -0.0070703691 -0.0056148175 -0.031271355 0.015675065 -2.9845996 0 1328300 -2.9845996 -2.9845996 -0.0029369193 -0.0096820869 -0.0011676838 0.0020390128 -2.9845996 0 1328400 -2.9845996 -2.9845996 -8.5671059e-05 -1.3399387e-05 -9.2211401e-05 -0.00015140239 -2.9845996 0 1328500 -2.9845996 -2.9845996 5.6168553e-06 3.9394378e-06 2.4813366e-06 1.0429792e-05 -2.9845996 0 1328600 -2.9845996 -2.9845996 2.0221143e-07 -1.9143589e-07 2.5412464e-07 5.4394554e-07 -2.9845996 0 1328624 -2.9845996 -2.9845996 -3.388323e-10 -2.9482744e-10 -1.3008328e-09 5.7916335e-10 -2.9845996 0 Loop time of 4.70929 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98444683941 -2.98459960471 -2.98459960471 Force two-norm initial, final = 0.0270447 2.77063e-10 Force max component initial, final = 0.0259776 6.18196e-11 Final line search alpha, max atom move = 0.5 3.09098e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5633 | 4.5633 | 4.5633 | 0.0 | 96.90 Neigh | 0.0061531 | 0.0061531 | 0.0061531 | 0.0 | 0.13 Comm | 0.035792 | 0.035792 | 0.035792 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.1032 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328624 -2.9824027 -2.9824027 8.0014077 0.60359661 -0.036817946 23.437445 -2.9824027 0 1328700 -2.9826184 -2.9826184 -0.16422965 -0.17356808 -0.28192868 -0.037192177 -2.9826184 0 1328800 -2.9826225 -2.9826225 -0.082853544 -0.17915847 0.050602166 -0.12000433 -2.9826225 0 1328900 -2.9826244 -2.9826244 -0.21092342 -0.45274101 -0.19656478 0.016535523 -2.9826244 0 1329000 -2.9826256 -2.9826256 0.15135747 0.12941755 0.13278739 0.19186749 -2.9826256 0 1329100 -2.9826259 -2.9826259 -0.0092487397 -0.082454003 -0.022501791 0.077209575 -2.9826259 0 1329200 -2.982626 -2.982626 -0.045421916 -0.068989069 -0.035604056 -0.031672624 -2.982626 0 1329300 -2.982626 -2.982626 -0.00086919758 -0.002798768 0.011689959 -0.011498784 -2.982626 0 1329400 -2.982626 -2.982626 0.00020405953 1.9121054e-05 -0.00027035671 0.00086341424 -2.982626 0 1329500 -2.982626 -2.982626 -0.00070836781 -0.00024854286 -0.0011303022 -0.00074625837 -2.982626 0 1329542 -2.982626 -2.982626 -0.00023389072 6.5932049e-05 -0.000427415 -0.00034018922 -2.982626 0 Loop time of 6.08186 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 = -2.98240269697 -2.98262598801 -2.98262598801 Force two-norm initial, final = 0.0333505 7.72722e-07 Force max component initial, final = 0.0321546 5.86647e-07 Final line search alpha, max atom move = 1 5.86647e-07 Iterations, force evaluations = 918 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8972 | 5.8972 | 5.8972 | 0.0 | 96.96 Neigh | 0.0053189 | 0.0053189 | 0.0053189 | 0.0 | 0.09 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 0.75 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.02 Other | | 0.1323 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329542 -2.9803347 -2.9803347 8.2962883 -0.4062358 0.37967736 24.915423 -2.9803347 0 1329600 -2.9805752 -2.9805752 0.06236273 0.55705499 0.012497975 -0.38246477 -2.9805752 0 1329700 -2.9805819 -2.9805819 -0.0223303 -0.069806385 -0.045208746 0.048024232 -2.9805819 0 1329800 -2.980582 -2.980582 -0.0001414001 -0.0035051909 0.015160216 -0.012079225 -2.980582 0 1329900 -2.980582 -2.980582 5.97854e-05 0.0020265843 -0.0013578732 -0.00048935487 -2.980582 0 1330000 -2.980582 -2.980582 2.6843168e-06 3.5338395e-06 -5.4209591e-06 9.94007e-06 -2.980582 0 1330100 -2.980582 -2.980582 -2.5490404e-06 -1.8985503e-06 -1.448555e-06 -4.300016e-06 -2.980582 0 1330200 -2.980582 -2.980582 3.6270808e-08 8.622866e-08 5.4425366e-08 -3.1841604e-08 -2.980582 0 1330274 -2.980582 -2.980582 -2.585508e-10 -3.6073888e-10 -3.4772193e-10 -6.719161e-11 -2.980582 0 Loop time of 4.828 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9803346775 -2.98058200497 -2.98058200497 Force two-norm initial, final = 0.0354487 8.39842e-13 Force max component initial, final = 0.0341988 4.95468e-13 Final line search alpha, max atom move = 1 4.95468e-13 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6715 | 4.6715 | 4.6715 | 0.0 | 96.76 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 0.27 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 0.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.1049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330274 -2.978397 -2.978397 8.0198888 -0.89642445 0.52707995 24.429011 -2.978397 0 1330300 -2.9786121 -2.9786121 -0.60148125 1.3552242 -5.1304283 1.9707604 -2.9786121 0 1330400 -2.9786297 -2.9786297 -0.57645908 -0.47234617 -0.59659314 -0.66043791 -2.9786297 0 1330500 -2.9786312 -2.9786312 -0.11429972 -0.12140397 -0.11043999 -0.11105519 -2.9786312 0 1330600 -2.9786313 -2.9786313 -0.058047016 -0.073902617 -0.052082018 -0.048156413 -2.9786313 0 1330700 -2.9786313 -2.9786313 -0.00049844508 -0.021607195 0.0010316466 0.019080213 -2.9786313 0 1330800 -2.9786314 -2.9786314 0.02340868 0.03715379 0.0042251016 0.028847149 -2.9786314 0 1330900 -2.9786314 -2.9786314 -0.00030154108 -0.0002181646 -0.00045968031 -0.00022677832 -2.9786314 0 1330980 -2.9786314 -2.9786314 -6.3021814e-08 2.6014641e-07 -6.4791222e-07 1.9870038e-07 -2.9786314 0 Loop time of 4.63417 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97839699292 -2.97863135628 -2.97863135628 Force two-norm initial, final = 0.0347595 4.97528e-08 Force max component initial, final = 0.0335486 1.10216e-08 Final line search alpha, max atom move = 0.5 5.51079e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4935 | 4.4935 | 4.4935 | 0.0 | 96.97 Neigh | 0.0063782 | 0.0063782 | 0.0063782 | 0.0 | 0.14 Comm | 0.034128 | 0.034128 | 0.034128 | 0.0 | 0.74 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.09922 | | | 2.14 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330980 -2.9766689 -2.9766689 7.4369357 -1.038507 0.65776486 22.691549 -2.9766689 0 1331000 -2.9768487 -2.9768487 0.13358956 0.55413924 0.090349649 -0.24372022 -2.9768487 0 1331100 -2.976867 -2.976867 -0.078121651 -0.018690037 -0.074746963 -0.14092795 -2.976867 0 1331200 -2.9768673 -2.9768673 -0.012736029 -0.1327946 -0.080377521 0.17496403 -2.9768673 0 1331300 -2.9768673 -2.9768673 0.0079757657 0.0087435704 0.012353489 0.0028302377 -2.9768673 0 1331400 -2.9768673 -2.9768673 0.0051567777 0.0021280597 0.0045556588 0.0087866146 -2.9768673 0 1331500 -2.9768673 -2.9768673 -0.00032997722 -0.00075618116 -0.00062150416 0.00038775365 -2.9768673 0 1331538 -2.9768673 -2.9768673 1.3640356e-05 1.761847e-05 2.3341383e-05 -3.8784875e-08 -2.9768673 0 Loop time of 3.76346 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97666891988 -2.97686729884 -2.97686729884 Force two-norm initial, final = 0.0322791 4.22209e-08 Force max component initial, final = 0.031179 3.20863e-08 Final line search alpha, max atom move = 1 3.20863e-08 Iterations, force evaluations = 558 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6465 | 3.6465 | 3.6465 | 0.0 | 96.89 Neigh | 0.0064082 | 0.0064082 | 0.0064082 | 0.0 | 0.17 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 0.75 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.02 Other | | 0.08154 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331538 -2.9751762 -2.9751762 6.4284322 -1.2905067 0.60377952 19.972024 -2.9751762 0 1331600 -2.9753245 -2.9753245 0.043479345 0.38250303 -0.37925057 0.12718558 -2.9753245 0 1331700 -2.9753298 -2.9753298 -0.31541519 -0.52336919 -0.20612806 -0.21674832 -2.9753298 0 1331800 -2.9753304 -2.9753304 -0.024293493 -0.12105711 0.20678737 -0.15861073 -2.9753304 0 1331900 -2.9753307 -2.9753307 0.12138653 0.14530149 0.19160051 0.027257585 -2.9753307 0 1332000 -2.9753307 -2.9753307 0.0060904567 -0.019517588 0.024668029 0.013120929 -2.9753307 0 1332100 -2.9753307 -2.9753307 0.0018212798 -2.3100184e-07 -0.017370816 0.022834886 -2.9753307 0 1332200 -2.9753307 -2.9753307 -0.00021773454 0.00064029927 -0.00075822681 -0.00053527609 -2.9753307 0 1332300 -2.9753307 -2.9753307 -0.00011916465 -0.00010062491 -0.00024276145 -1.4107607e-05 -2.9753307 0 1332307 -2.9753307 -2.9753307 2.9187796e-06 1.7197526e-07 4.537827e-06 4.0465366e-06 -2.9753307 0 Loop time of 5.03377 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97517619956 -2.97533070118 -2.97533070118 Force two-norm initial, final = 0.0284354 1.87904e-08 Force max component initial, final = 0.0274561 6.24077e-09 Final line search alpha, max atom move = 1 6.24077e-09 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8796 | 4.8796 | 4.8796 | 0.0 | 96.94 Neigh | 0.0056491 | 0.0056491 | 0.0056491 | 0.0 | 0.11 Comm | 0.03822 | 0.03822 | 0.03822 | 0.0 | 0.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.1093 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332307 -2.9739223 -2.9739223 5.3811361 -1.3609213 0.53209258 16.972237 -2.9739223 0 1332400 -2.9740345 -2.9740345 0.0090096051 0.015072375 0.042283897 -0.030327457 -2.9740345 0 1332500 -2.9740347 -2.9740347 -0.027978947 -0.013928252 -0.030169192 -0.039839397 -2.9740347 0 1332600 -2.9740347 -2.9740347 0.00035869994 -0.0007420476 -0.00047852593 0.0022966733 -2.9740347 0 1332700 -2.9740347 -2.9740347 -4.8892232e-05 -0.00015103378 -5.6867613e-05 6.12247e-05 -2.9740347 0 1332711 -2.9740347 -2.9740347 -0.00024006269 -0.00059559452 -0.00025779868 0.00013320513 -2.9740347 0 Loop time of 2.62611 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97392225548 -2.97403467107 -2.97403467107 Force two-norm initial, final = 0.0241856 9.13766e-07 Force max component initial, final = 0.0233427 8.19511e-07 Final line search alpha, max atom move = 1 8.19511e-07 Iterations, force evaluations = 404 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5415 | 2.5415 | 2.5415 | 0.0 | 96.78 Neigh | 0.0064783 | 0.0064783 | 0.0064783 | 0.0 | 0.25 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 0.78 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Other | | 0.05727 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332711 -2.972904 -2.972904 4.3783056 -1.1945833 0.44560039 13.8839 -2.972904 0 1332800 -2.9729794 -2.9729794 0.25679406 0.29506319 0.61230531 -0.13698631 -2.9729794 0 1332900 -2.9729799 -2.9729799 0.01552971 0.012920703 0.014413184 0.019255244 -2.9729799 0 1333000 -2.9729799 -2.9729799 0.0013533378 0.0018292038 -0.0056960281 0.0079268378 -2.9729799 0 1333100 -2.9729799 -2.9729799 -0.00044425356 -0.0019478985 0.001260244 -0.00064510619 -2.9729799 0 1333200 -2.9729799 -2.9729799 9.9679247e-07 2.689677e-05 -1.4965601e-05 -8.9407909e-06 -2.9729799 0 1333300 -2.9729799 -2.9729799 -2.6608927e-07 -5.3699671e-07 1.1659802e-06 -1.4272513e-06 -2.9729799 0 1333400 -2.9729799 -2.9729799 -2.2578222e-08 -2.2064259e-07 2.0445817e-07 -5.1550243e-08 -2.9729799 0 1333417 -2.9729799 -2.9729799 -8.5263171e-10 -1.2818277e-09 -6.0631367e-10 -6.697538e-10 -2.9729799 0 Loop time of 4.65664 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9729039527 -2.97297993443 -2.97297993443 Force two-norm initial, final = 0.0197901 4.18776e-11 Force max component initial, final = 0.0191026 1.20653e-11 Final line search alpha, max atom move = 0.5 6.03264e-12 Iterations, force evaluations = 706 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5159 | 4.5159 | 4.5159 | 0.0 | 96.98 Neigh | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.08 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1011 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333417 -2.9721146 -2.9721146 3.3983022 -1.0002549 0.43182538 10.763336 -2.9721146 0 1333500 -2.9721608 -2.9721608 -0.32664164 -0.45863092 -0.60689712 0.085603126 -2.9721608 0 1333600 -2.9721611 -2.9721611 -0.029588071 -0.0029996196 -0.03603478 -0.049729815 -2.9721611 0 1333700 -2.9721611 -2.9721611 0.0042221086 0.012569583 0.0022481241 -0.0021513818 -2.9721611 0 1333800 -2.9721611 -2.9721611 -9.1460117e-05 0.0015926926 0.0045669674 -0.0064340404 -2.9721611 0 1333900 -2.9721611 -2.9721611 -0.00091137521 -0.0010372656 -0.00081872536 -0.00087813468 -2.9721611 0 1334000 -2.9721611 -2.9721611 -9.1211438e-07 -3.0200794e-06 -2.9559771e-06 3.2397133e-06 -2.9721611 0 1334100 -2.9721611 -2.9721611 3.1256134e-07 2.5749555e-07 1.1982453e-07 5.6036393e-07 -2.9721611 0 1334142 -2.9721611 -2.9721611 -1.8452233e-09 4.6710211e-08 -7.1962851e-08 1.971697e-08 -2.9721611 0 Loop time of 4.77274 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9721146386 -2.97216114458 -2.97216114458 Force two-norm initial, final = 0.015356 2.68393e-10 Force max component initial, final = 0.0148139 9.90679e-11 Final line search alpha, max atom move = 0.5 4.9534e-11 Iterations, force evaluations = 725 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6278 | 4.6278 | 4.6278 | 0.0 | 96.96 Neigh | 0.0038819 | 0.0038819 | 0.0038819 | 0.0 | 0.08 Comm | 0.036219 | 0.036219 | 0.036219 | 0.0 | 0.76 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.01 Other | | 0.104 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334142 -2.9715453 -2.9715453 2.4011675 -0.80746368 0.2448944 7.7660718 -2.9715453 0 1334200 -2.9715681 -2.9715681 -0.10581856 0.22803499 0.10305154 -0.64854221 -2.9715681 0 1334300 -2.9715696 -2.9715696 -0.067735877 -0.080507103 -0.13929207 0.016591538 -2.9715696 0 1334400 -2.9715697 -2.9715697 -0.0069112302 0.0083823204 -0.037828365 0.0087123543 -2.9715697 0 1334500 -2.9715697 -2.9715697 -0.0039374531 0.012482817 0.0020903965 -0.026385573 -2.9715697 0 1334600 -2.9715698 -2.9715698 -0.00039930656 -0.00087130532 -0.0011083126 0.00078169824 -2.9715698 0 1334700 -2.9715698 -2.9715698 -1.1363453e-05 -0.00011958732 -8.1517535e-05 0.0001670145 -2.9715698 0 1334800 -2.9715698 -2.9715698 5.0691494e-07 2.6006912e-07 1.9464131e-07 1.0660344e-06 -2.9715698 0 1334853 -2.9715698 -2.9715698 -2.5541249e-09 -7.761436e-08 -9.7316886e-08 1.6726887e-07 -2.9715698 0 Loop time of 4.71779 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97154529724 -2.97156975062 -2.97156975062 Force two-norm initial, final = 0.011085 7.75064e-10 Force max component initial, final = 0.0106915 2.30278e-10 Final line search alpha, max atom move = 0.5 1.15139e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5754 | 4.5754 | 4.5754 | 0.0 | 96.98 Neigh | 0.0035477 | 0.0035477 | 0.0035477 | 0.0 | 0.08 Comm | 0.035454 | 0.035454 | 0.035454 | 0.0 | 0.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334853 -2.9711901 -2.9711901 1.6041922 -0.34800606 0.20043437 4.9601483 -2.9711901 0 1334900 -2.9711996 -2.9711996 0.086367741 0.049471303 -0.047440917 0.25707284 -2.9711996 0 1335000 -2.9712 -2.9712 0.0054036058 -0.0048007403 0.015669686 0.0053418718 -2.9712 0 1335100 -2.9712 -2.9712 0.004438944 0.011163276 0.0081481462 -0.0059945902 -2.9712 0 1335200 -2.9712 -2.9712 0.0046935581 0.014076203 -0.0068560951 0.0068605666 -2.9712 0 1335300 -2.9712 -2.9712 0.00072549751 0.0012066356 0.0013388077 -0.00036895076 -2.9712 0 1335400 -2.9712 -2.9712 9.1018662e-05 2.7482567e-05 -4.493555e-05 0.00029050897 -2.9712 0 1335500 -2.9712 -2.9712 -7.8314577e-05 -0.00012756271 -0.00010568815 -1.6928645e-06 -2.9712 0 1335557 -2.9712 -2.9712 -3.7131259e-07 -8.7561246e-07 -1.6773373e-06 1.439012e-06 -2.9712 0 Loop time of 4.60984 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9711901442 -2.97119999598 -2.97119999598 Force two-norm initial, final = 0.00705369 3.83656e-09 Force max component initial, final = 0.0068299 2.30989e-09 Final line search alpha, max atom move = 0.5 1.15494e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4738 | 4.4738 | 4.4738 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034715 | 0.034715 | 0.034715 | 0.0 | 0.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.02 Other | | 0.1004 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335557 -2.9710456 -2.9710456 0.60387243 -0.22952794 0.04361566 1.9975296 -2.9710456 0 1335600 -2.9710472 -2.9710472 0.033011769 0.020886198 0.058582895 0.019566214 -2.9710472 0 1335700 -2.9710472 -2.9710472 0.001067596 0.014541668 0.0041981619 -0.015537042 -2.9710472 0 1335800 -2.9710472 -2.9710472 -0.00030070985 -0.00011249577 -0.00024074281 -0.00054889096 -2.9710472 0 1335900 -2.9710472 -2.9710472 -2.4854557e-05 -7.4119626e-05 -4.6199128e-05 4.5755083e-05 -2.9710472 0 1335912 -2.9710472 -2.9710472 -2.8189655e-09 1.4649156e-06 -1.3493256e-06 -1.2404694e-07 -2.9710472 0 Loop time of 2.35989 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97104557553 -2.97104724507 -2.97104724507 Force two-norm initial, final = 0.00285313 1.09594e-08 Force max component initial, final = 0.00275086 2.29013e-09 Final line search alpha, max atom move = 0.5 1.14506e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.291 | 2.291 | 2.291 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.73 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Other | | 0.05121 | | | 2.17 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: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335912 -2.9711077 -2.9711077 -0.25706755 0.089330768 -0.039553713 -0.82097971 -2.9711077 0 1336000 -2.971108 -2.971108 -0.0070150397 -0.029544821 -0.024946774 0.033446476 -2.971108 0 1336100 -2.971108 -2.971108 -0.0014869704 2.8504313e-06 5.7617286e-05 -0.004521379 -2.971108 0 1336200 -2.971108 -2.971108 0.0022694628 0.0042241561 0.00051672071 0.0020675115 -2.971108 0 1336300 -2.971108 -2.971108 1.9678329e-05 9.794281e-06 1.752183e-05 3.1718876e-05 -2.971108 0 1336400 -2.971108 -2.971108 7.5282562e-07 -4.4396178e-06 -4.3575231e-06 1.1055618e-05 -2.971108 0 1336500 -2.971108 -2.971108 1.0720767e-07 -9.3721513e-07 -4.0433297e-06 5.3021678e-06 -2.971108 0 1336600 -2.971108 -2.971108 4.3249885e-08 -5.9455777e-07 1.4290362e-07 5.8140381e-07 -2.971108 0 1336618 -2.971108 -2.971108 -8.8071724e-10 1.5087483e-08 -2.0329274e-08 2.599639e-09 -2.971108 0 Loop time of 4.70733 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97110773713 -2.97110799579 -2.97110799579 Force two-norm initial, final = 0.00116833 2.40246e-10 Force max component initial, final = 0.00113065 6.25452e-11 Final line search alpha, max atom move = 0.5 3.12726e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5688 | 4.5688 | 4.5688 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 0.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1023 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336618 -2.9713794 -2.9713794 -1.0270748 0.40683891 -0.056246139 -3.4318171 -2.9713794 0 1336700 -2.9713845 -2.9713845 -0.014673124 -0.0087593761 -0.019684812 -0.015575183 -2.9713845 0 1336800 -2.9713845 -2.9713845 -0.00010805851 0.0015251317 0.0021375746 -0.0039868818 -2.9713845 0 1336900 -2.9713845 -2.9713845 0.00019305575 -3.960093e-05 0.00018282464 0.00043594354 -2.9713845 0 1336974 -2.9713845 -2.9713845 2.4037594e-08 -1.890077e-07 8.9743486e-09 2.5214614e-07 -2.9713845 0 Loop time of 2.28295 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97137936387 -2.97138449071 -2.97138449071 Force two-norm initial, final = 0.00490396 3.31992e-09 Force max component initial, final = 0.00472619 8.02596e-10 Final line search alpha, max atom move = 0.5 4.01298e-10 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2157 | 2.2157 | 2.2157 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 0.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Other | | 0.04959 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336974 -2.9718621 -2.9718621 -1.906979 0.5685604 -0.19907182 -6.0904256 -2.9718621 0 1337000 -2.9718773 -2.9718773 0.13219798 0.04559622 0.071887151 0.27911057 -2.9718773 0 1337100 -2.9718785 -2.9718785 0.034212547 0.014207486 0.067116953 0.021313203 -2.9718785 0 1337200 -2.9718785 -2.9718785 0.0043485298 0.0084843268 -0.0052652336 0.0098264963 -2.9718785 0 1337300 -2.9718785 -2.9718785 -1.4153865e-05 -0.00010141597 2.9193997e-05 2.9760378e-05 -2.9718785 0 1337329 -2.9718785 -2.9718785 -8.2942041e-09 2.1339126e-07 -7.7363768e-07 5.3536381e-07 -2.9718785 0 Loop time of 2.30723 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9718620858 -2.97187845807 -2.97187845807 Force two-norm initial, final = 0.00868269 2.95914e-08 Force max component initial, final = 0.00838682 5.88936e-09 Final line search alpha, max atom move = 0.5 2.94468e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2374 | 2.2374 | 2.2374 | 0.0 | 96.97 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.08 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 0.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.05006 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1337329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337329 -2.9725614 -2.9725614 -2.7219838 0.77639675 -0.28058384 -8.6617643 -2.9725614 0 1337400 -2.9725944 -2.9725944 0.030087772 0.20196519 -0.10045922 -0.011242656 -2.9725944 0 1337500 -2.9725951 -2.9725951 -0.014620035 -0.033350177 0.017638653 -0.028148582 -2.9725951 0 1337600 -2.9725952 -2.9725952 -0.010560327 -0.014934406 -0.021218124 0.0044715479 -2.9725952 0 1337700 -2.9725952 -2.9725952 -0.0050992101 -0.0057014924 -0.0099716561 0.00037551834 -2.9725952 0 1337800 -2.9725952 -2.9725952 -0.00094596985 -0.00042792163 -0.0013233677 -0.0010866202 -2.9725952 0 1337900 -2.9725952 -2.9725952 -0.00015337607 0.00077927064 -0.00074008086 -0.00049931797 -2.9725952 0 1338000 -2.9725952 -2.9725952 0.00021383638 0.00073800627 -0.00030269609 0.00020619896 -2.9725952 0 1338054 -2.9725952 -2.9725952 -0.00029951119 -0.00018865003 -0.00012663838 -0.00058324515 -2.9725952 0 Loop time of 4.82405 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97256135431 -2.97259516128 -2.97259516128 Force two-norm initial, final = 0.0123455 8.76235e-07 Force max component initial, final = 0.0119258 8.03027e-07 Final line search alpha, max atom move = 1 8.03027e-07 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6801 | 4.6801 | 4.6801 | 0.0 | 97.02 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.04 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.02 Other | | 0.1051 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1338054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338054 -2.9734855 -2.9734855 -3.5484567 0.89127117 -0.36364791 -11.172993 -2.9734855 0 1338100 -2.9735403 -2.9735403 -0.75990379 0.047743667 -0.52055309 -1.806902 -2.9735403 0 1338200 -2.9735429 -2.9735429 -0.02438592 -0.035494955 -0.11112251 0.073459704 -2.9735429 0 1338300 -2.973543 -2.973543 0.028655091 0.041229719 0.034961213 0.0097743398 -2.973543 0 1338400 -2.973543 -2.973543 -0.02536851 -0.0024300973 -0.016840042 -0.056835391 -2.973543 0 1338500 -2.973543 -2.973543 0.00062303893 0.00072763632 0.00013562923 0.0010058512 -2.973543 0 1338600 -2.973543 -2.973543 -2.2977433e-06 -8.4441451e-06 2.5447739e-06 -9.9385881e-07 -2.973543 0 1338700 -2.973543 -2.973543 1.8376628e-08 5.8009992e-08 -2.7882351e-08 2.5002243e-08 -2.973543 0 1338800 -2.973543 -2.973543 3.5666605e-09 4.8215394e-09 4.6791739e-09 1.1992682e-09 -2.973543 0 1338812 -2.973543 -2.973543 1.9927897e-09 -4.7997616e-09 -2.1060607e-09 1.2884191e-08 -2.973543 0 Loop time of 5.04841 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9734855139 -2.9735429723 -2.9735429723 Force two-norm initial, final = 0.0159141 1.92268e-11 Force max component initial, final = 0.0153797 1.77352e-11 Final line search alpha, max atom move = 1 1.77352e-11 Iterations, force evaluations = 758 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8969 | 4.8969 | 4.8969 | 0.0 | 97.00 Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.05 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 0.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.1102 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 1338812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338812 -2.9746426 -2.9746426 -4.2897581 1.0886199 -0.44749545 -13.510399 -2.9746426 0 1338900 -2.9747288 -2.9747288 0.047613674 -0.31026964 0.37322016 0.079890506 -2.9747288 0 1339000 -2.9747291 -2.9747291 -0.060274861 -0.053339245 -0.072016823 -0.055468516 -2.9747291 0 1339100 -2.9747292 -2.9747292 0.013172125 0.036940019 -0.001499634 0.0040759907 -2.9747292 0 1339200 -2.9747292 -2.9747292 0.014955131 0.021065507 0.01302996 0.010769927 -2.9747292 0 1339300 -2.9747292 -2.9747292 0.0005058757 -0.00011903802 0.00023812494 0.0013985402 -2.9747292 0 1339400 -2.9747292 -2.9747292 0.00030161415 -0.00015523089 0.000687816 0.00037225733 -2.9747292 0 1339500 -2.9747292 -2.9747292 0.00018786385 0.00037641024 -0.000178028 0.00036520929 -2.9747292 0 1339519 -2.9747292 -2.9747292 5.2478714e-07 6.8076959e-06 -2.9104779e-06 -2.3228566e-06 -2.9747292 0 Loop time of 4.67706 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97464264769 -2.97472918853 -2.97472918853 Force two-norm initial, final = 0.0192537 1.61309e-07 Force max component initial, final = 0.0185916 3.3593e-08 Final line search alpha, max atom move = 0.5 1.67965e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5365 | 4.5365 | 4.5365 | 0.0 | 96.99 Neigh | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.05 Comm | 0.035448 | 0.035448 | 0.035448 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.102 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 1339519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339519 -2.9760365 -2.9760365 -5.0936834 1.0608643 -0.48331378 -15.858601 -2.9760365 0 1339600 -2.9761568 -2.9761568 -0.023203324 -0.16741531 0.05487777 0.042927572 -2.9761568 0 1339700 -2.9761576 -2.9761576 0.04930228 -0.0041933037 0.070957089 0.081143055 -2.9761576 0 1339800 -2.9761576 -2.9761576 0.00094702583 -0.0003244474 0.0013591384 0.0018063865 -2.9761576 0 1339878 -2.9761576 -2.9761576 3.689285e-06 2.8172741e-06 5.9811322e-06 2.2694487e-06 -2.9761576 0 Loop time of 2.38914 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97603648568 -2.97615764338 -2.97615764338 Force two-norm initial, final = 0.0225742 1.51109e-07 Force max component initial, final = 0.0218151 3.29201e-08 Final line search alpha, max atom move = 0.5 1.646e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3165 | 2.3165 | 2.3165 | 0.0 | 96.96 Neigh | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.09 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Other | | 0.05212 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52028 ave 52028 max 52028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52028 Ave neighs/atom = 448.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339878 -2.977664 -2.977664 -5.8403177 0.9257536 -0.5404286 -17.906278 -2.977664 0 1339900 -2.977801 -2.977801 0.41196297 -1.2580109 4.0723207 -1.578421 -2.977801 0 1340000 -2.9778212 -2.9778212 -0.4816071 -1.2166194 -0.22081782 -0.0073841212 -2.9778212 0 1340100 -2.9778218 -2.9778218 0.027106922 -0.022835952 0.058507163 0.045649555 -2.9778218 0 1340200 -2.9778218 -2.9778218 -0.00067461758 -0.0048223067 0.00068465819 0.0021137958 -2.9778218 0 1340300 -2.9778218 -2.9778218 -0.00017304077 -0.00026207832 -9.4298239e-05 -0.00016274575 -2.9778218 0 1340392 -2.9778218 -2.9778218 -9.7815657e-06 -6.4601059e-05 3.6074169e-05 -8.1780755e-07 -2.9778218 0 Loop time of 3.36695 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97766404603 -2.97782183956 -2.97782183956 Force two-norm initial, final = 0.025472 1.03376e-07 Force max component initial, final = 0.0246213 8.87777e-08 Final line search alpha, max atom move = 1 8.87777e-08 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2633 | 3.2633 | 3.2633 | 0.0 | 96.92 Neigh | 0.0056458 | 0.0056458 | 0.0056458 | 0.0 | 0.17 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 0.75 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.01 Other | | 0.07226 | | | 2.15 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: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340392 -2.979503 -2.979503 -6.3968202 0.75967449 -0.47835043 -19.471785 -2.979503 0 1340400 -2.9796373 -2.9796373 -5.7997276 1.0794952 -8.6412022 -9.8374758 -2.9796373 0 1340500 -2.9796934 -2.9796934 0.34622188 0.47377696 0.066653467 0.4982352 -2.9796934 0 1340600 -2.9796941 -2.9796941 0.0083865011 -0.32438855 0.026943222 0.32260483 -2.9796941 0 1340700 -2.9796945 -2.9796945 0.01076959 -0.011466571 0.07255252 -0.028777179 -2.9796945 0 1340800 -2.9796946 -2.9796946 0.086650704 0.086889312 0.084932542 0.088130257 -2.9796946 0 1340900 -2.9796946 -2.9796946 0.0073856438 0.0042679995 0.0056063595 0.012282572 -2.9796946 0 1341000 -2.9796946 -2.9796946 0.00016457195 0.00019643971 0.00015459751 0.00014267861 -2.9796946 0 1341100 -2.9796946 -2.9796946 1.5012579e-05 1.1141986e-05 1.2721155e-05 2.1174597e-05 -2.9796946 0 1341105 -2.9796946 -2.9796946 1.9138439e-06 -3.7120448e-07 3.4541553e-06 2.6585809e-06 -2.9796946 0 Loop time of 4.68167 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97950295942 -2.97969460273 -2.97969460273 Force two-norm initial, final = 0.0276904 2.9823e-08 Force max component initial, final = 0.026761 6.55924e-09 Final line search alpha, max atom move = 0.5 3.27962e-09 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5371 | 4.5371 | 4.5371 | 0.0 | 96.91 Neigh | 0.006021 | 0.006021 | 0.006021 | 0.0 | 0.13 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.01 Other | | 0.102 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341105 -2.981497 -2.981497 -6.6783988 0.50086959 -0.30658422 -20.229482 -2.981497 0 1341200 -2.9817031 -2.9817031 1.1020131 0.75528214 1.5629614 0.9877958 -2.9817031 0 1341300 -2.9817072 -2.9817072 0.032568528 0.35884228 -0.048537569 -0.21259913 -2.9817072 0 1341400 -2.9817084 -2.9817084 -0.028934191 0.0068304476 -0.12035665 0.026723634 -2.9817084 0 1341500 -2.9817088 -2.9817088 -0.12308147 -0.12412183 -0.10592771 -0.13919487 -2.9817088 0 1341600 -2.9817088 -2.9817088 0.0014225241 0.0024720064 0.0023018357 -0.00050626985 -2.9817088 0 1341700 -2.9817088 -2.9817088 0.00022955636 -0.00060137114 -0.00052424486 0.0018142851 -2.9817088 0 1341701 -2.9817088 -2.9817088 0.00079129698 0.00095632587 0.00087240321 0.00054516187 -2.9817088 0 Loop time of 3.94646 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98149698784 -2.98170883347 -2.98170883347 Force two-norm initial, final = 0.0287693 1.94934e-06 Force max component initial, final = 0.0277878 1.31279e-06 Final line search alpha, max atom move = 1 1.31279e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8253 | 3.8253 | 3.8253 | 0.0 | 96.93 Neigh | 0.0042772 | 0.0042772 | 0.0042772 | 0.0 | 0.11 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 0.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.02 Other | | 0.08617 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341701 -2.9835261 -2.9835261 -6.6519168 -0.064515052 -0.038349268 -19.852886 -2.9835261 0 1341800 -2.9837324 -2.9837324 0.035026748 0.24344441 0.10062541 -0.23898958 -2.9837324 0 1341900 -2.9837333 -2.9837333 0.10861914 0.20503118 0.083242734 0.037583488 -2.9837333 0 1342000 -2.9837334 -2.9837334 0.00025408892 0.0038325755 0.0064248103 -0.009495119 -2.9837334 0 1342100 -2.9837334 -2.9837334 -0.00030470699 0.0022299177 -0.0028087538 -0.00033528486 -2.9837334 0 1342200 -2.9837334 -2.9837334 -0.00029101281 -0.0003666578 -0.00022347463 -0.00028290599 -2.9837334 0 1342300 -2.9837334 -2.9837334 2.7273423e-06 -0.0001247467 0.00012304945 9.8792776e-06 -2.9837334 0 1342400 -2.9837334 -2.9837334 1.1864715e-05 5.6141e-06 1.8007775e-05 1.197227e-05 -2.9837334 0 1342407 -2.9837334 -2.9837334 -5.8104901e-10 3.1748212e-07 3.1251513e-07 -6.317404e-07 -2.9837334 0 Loop time of 4.56189 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98352609208 -2.98373337478 -2.98373337478 Force two-norm initial, final = 0.0282363 1.61788e-09 Force max component initial, final = 0.0272562 8.67387e-10 Final line search alpha, max atom move = 0.5 4.33694e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4197 | 4.4197 | 4.4197 | 0.0 | 96.88 Neigh | 0.0063698 | 0.0063698 | 0.0063698 | 0.0 | 0.14 Comm | 0.034937 | 0.034937 | 0.034937 | 0.0 | 0.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.02 Other | | 0.09999 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342407 -2.9853968 -2.9853968 -6.0724239 -0.79882414 0.36030662 -17.778754 -2.9853968 0 1342500 -2.9855593 -2.9855593 0.12433519 0.79013006 -0.25111196 -0.16601255 -2.9855593 0 1342600 -2.9855625 -2.9855625 0.15399739 0.19180788 0.2147856 0.055398696 -2.9855625 0 1342700 -2.9855627 -2.9855627 -0.079371502 -0.12168154 -0.095544764 -0.020888204 -2.9855627 0 1342800 -2.9855628 -2.9855628 0.018132278 0.019656163 0.014320139 0.020420531 -2.9855628 0 1342900 -2.9855628 -2.9855628 0.0071675015 -0.003533204 0.013692749 0.011342959 -2.9855628 0 1343000 -2.9855628 -2.9855628 0.0020743174 -0.00065268556 0.0036808666 0.0031947713 -2.9855628 0 1343100 -2.9855628 -2.9855628 3.6638211e-05 0.00027059143 -0.0002885856 0.0001279088 -2.9855628 0 1343118 -2.9855628 -2.9855628 1.323833e-06 1.0999876e-05 -4.8203191e-06 -2.2080581e-06 -2.9855628 0 Loop time of 4.72082 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98539683238 -2.98556276183 -2.98556276183 Force two-norm initial, final = 0.0253194 4.5395e-08 Force max component initial, final = 0.0243963 1.50861e-08 Final line search alpha, max atom move = 0.5 7.54304e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.58 | 4.58 | 4.58 | 0.0 | 97.02 Neigh | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.04 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 0.75 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343118 -2.9868378 -2.9868378 -4.782167 -1.6801756 0.82711 -13.493435 -2.9868378 0 1343200 -2.9869293 -2.9869293 -0.68065365 0.15244666 -1.266716 -0.92769158 -2.9869293 0 1343300 -2.9869303 -2.9869303 -0.1458784 -0.31105708 -0.06205075 -0.064527358 -2.9869303 0 1343400 -2.9869304 -2.9869304 -0.040585674 0.023315677 -0.091357642 -0.053715056 -2.9869304 0 1343500 -2.9869305 -2.9869305 -0.011647377 -0.012516965 -0.010987389 -0.011437777 -2.9869305 0 1343600 -2.9869305 -2.9869305 -0.00055329808 -0.00061491182 -0.00077126889 -0.00027371353 -2.9869305 0 1343700 -2.9869305 -2.9869305 -0.00043852541 -0.00056923117 -0.00064897657 -9.7368482e-05 -2.9869305 0 1343800 -2.9869305 -2.9869305 -8.5244412e-06 -1.1005172e-05 -1.0240618e-05 -4.327533e-06 -2.9869305 0 1343821 -2.9869305 -2.9869305 -3.8655779e-07 -3.5299212e-07 -2.739483e-07 -5.3273294e-07 -2.9869305 0 Loop time of 4.69124 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98683775889 -2.98693045564 -2.98693045564 Force two-norm initial, final = 0.0193579 1.21611e-09 Force max component initial, final = 0.0185079 7.30758e-10 Final line search alpha, max atom move = 1 7.30758e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5519 | 4.5519 | 4.5519 | 0.0 | 97.03 Neigh | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.04 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.1017 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343821 -2.9875748 -2.9875748 -2.4054888 -2.4089458 1.7506153 -6.558136 -2.9875748 0 1343900 -2.9875965 -2.9875965 -0.32866944 -0.33873091 -0.2813033 -0.36597411 -2.9875965 0 1344000 -2.9875966 -2.9875966 -0.0028981751 0.015729953 -0.0091208941 -0.015303585 -2.9875966 0 1344100 -2.9875966 -2.9875966 0.001086798 0.00062130983 0.001513217 0.0011258671 -2.9875966 0 1344200 -2.9875966 -2.9875966 0.00013951307 0.0010418268 5.6358772e-05 -0.00067964637 -2.9875966 0 1344300 -2.9875966 -2.9875966 0.00011552701 4.2185426e-05 0.0001557306 0.000148665 -2.9875966 0 1344400 -2.9875966 -2.9875966 2.7630237e-07 -1.23082e-06 -5.6663852e-06 7.7261123e-06 -2.9875966 0 1344500 -2.9875966 -2.9875966 -1.7814135e-07 -2.0479852e-07 -2.5990082e-07 -6.97247e-08 -2.9875966 0 1344527 -2.9875966 -2.9875966 1.9888231e-10 -4.2156233e-10 1.2905392e-10 8.8915534e-10 -2.9875966 0 Loop time of 4.65479 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98757484947 -2.98759664174 -2.98759664174 Force two-norm initial, final = 0.0101905 1.48464e-10 Force max component initial, final = 0.00899237 4.05034e-11 Final line search alpha, max atom move = 0.5 2.02517e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5152 | 4.5152 | 4.5152 | 0.0 | 97.00 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.05 Comm | 0.035007 | 0.035007 | 0.035007 | 0.0 | 0.75 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.1013 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344527 -2.9874746 -2.9874746 0.37133686 -2.9122127 2.6568338 1.3693894 -2.9874746 0 1344600 -2.987476 -2.987476 -0.012770427 -0.040481815 0.0023449587 -0.00017442442 -2.987476 0 1344700 -2.987476 -2.987476 0.0025710084 0.0047827631 0.0024518646 0.00047839759 -2.987476 0 1344800 -2.987476 -2.987476 -0.0027460697 -0.00081891611 -0.0044147788 -0.0030045144 -2.987476 0 1344885 -2.987476 -2.987476 9.337018e-05 0.00042556632 4.9879757e-05 -0.00019533554 -2.987476 0 Loop time of 2.36493 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98747461639 -2.9874760134 -2.9874760134 Force two-norm initial, final = 0.00574506 6.69638e-07 Force max component initial, final = 0.00399255 5.83531e-07 Final line search alpha, max atom move = 1 5.83531e-07 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.295 | 2.295 | 2.295 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.76 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.0516 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344885 -2.9866607 -2.9866607 2.8614594 -3.2875044 3.3040058 8.5678767 -2.9866607 0 1344900 -2.9866901 -2.9866901 1.759718 0.85559892 2.7097163 1.7138388 -2.9866901 0 1345000 -2.9866946 -2.9866946 -0.065135865 -0.0743378 -0.030342393 -0.090727403 -2.9866946 0 1345100 -2.9866946 -2.9866946 0.007149658 0.011718374 -0.01141127 0.021141869 -2.9866946 0 1345200 -2.9866946 -2.9866946 0.0004088633 0.00091603826 0.002530738 -0.0022201864 -2.9866946 0 1345284 -2.9866946 -2.9866946 1.9463071e-05 -2.8912044e-05 -5.9118866e-05 0.00014642012 -2.9866946 0 Loop time of 2.71232 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98666073145 -2.9866946492 -2.9866946492 Force two-norm initial, final = 0.0137644 3.76061e-07 Force max component initial, final = 0.0117466 2.00731e-07 Final line search alpha, max atom move = 0.5 1.00365e-07 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6319 | 2.6319 | 2.6319 | 0.0 | 97.03 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.08 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 0.73 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.02 Other | | 0.05798 | | | 2.14 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: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345284 -2.98542 -2.98542 4.5067064 -3.2808527 3.5301101 13.270862 -2.98542 0 1345300 -2.9854898 -2.9854898 -0.038693003 -0.42071826 -0.1967294 0.50136865 -2.9854898 0 1345400 -2.9854986 -2.9854986 0.016438172 0.029883803 0.014432894 0.0049978194 -2.9854986 0 1345500 -2.9854986 -2.9854986 -0.0041779859 -0.0047739041 -0.00029959042 -0.0074604632 -2.9854986 0 1345600 -2.9854986 -2.9854986 -3.5167632e-07 -7.902383e-05 2.8125701e-05 4.98431e-05 -2.9854986 0 1345643 -2.9854986 -2.9854986 7.2995379e-07 -1.6782954e-06 1.8817269e-06 1.9864299e-06 -2.9854986 0 Loop time of 2.36905 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98541999382 -2.98549864017 -2.98549864017 Force two-norm initial, final = 0.0200169 1.37647e-07 Force max component initial, final = 0.0181975 2.61836e-08 Final line search alpha, max atom move = 0.5 1.30918e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2949 | 2.2949 | 2.2949 | 0.0 | 96.87 Neigh | 0.004271 | 0.004271 | 0.004271 | 0.0 | 0.18 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.76 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Other | | 0.05141 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345643 -2.9865676 -2.9865676 -3.9820671 -0.83940496 0.093588738 -11.200385 -2.9865676 0 1345700 -2.9866272 -2.9866272 -0.56166939 -0.82969693 -0.72426568 -0.13104557 -2.9866272 0 1345800 -2.9866302 -2.9866302 0.3680813 0.1225231 0.44647388 0.53524692 -2.9866302 0 1345900 -2.9866306 -2.9866306 -0.033487585 0.047501731 -0.043582395 -0.10438209 -2.9866306 0 1346000 -2.9866307 -2.9866307 -0.047506134 -0.077956737 -0.007425565 -0.0571361 -2.9866307 0 1346100 -2.9866307 -2.9866307 0.024717943 0.043205492 0.011746648 0.019201689 -2.9866307 0 1346200 -2.9866307 -2.9866307 0.00054827979 0.0081842019 -0.012887794 0.0063484314 -2.9866307 0 1346300 -2.9866307 -2.9866307 -0.00013823799 -6.1428801e-05 -0.00021989375 -0.00013339142 -2.9866307 0 1346400 -2.9866307 -2.9866307 3.9207685e-05 7.3248613e-05 4.2930611e-05 1.4438302e-06 -2.9866307 0 1346500 -2.9866307 -2.9866307 5.4478139e-06 -1.8789313e-08 9.5445306e-06 6.8177004e-06 -2.9866307 0 1346600 -2.9866307 -2.9866307 1.7865382e-07 3.1526712e-07 -1.1476091e-07 3.3545526e-07 -2.9866307 0 1346700 -2.9866307 -2.9866307 -7.4377594e-11 -9.153379e-11 1.3417955e-10 -2.6577854e-10 -2.9866307 0 Loop time of 7.008 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98656760182 -2.98663073764 -2.98663073764 Force two-norm initial, final = 0.0159762 1.02033e-11 Force max component initial, final = 0.0153626 2.17289e-12 Final line search alpha, max atom move = 0.5 1.08644e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7999 | 6.7999 | 6.7999 | 0.0 | 97.03 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.03 Comm | 0.053022 | 0.053022 | 0.053022 | 0.0 | 0.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.1519 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346700 -2.9852777 -2.9852777 4.9144065 -3.3179645 3.9273061 14.133878 -2.9852777 0 1346800 -2.9853653 -2.9853653 -0.013040167 -0.016833224 -0.002541069 -0.019746209 -2.9853653 0 1346900 -2.9853653 -2.9853653 -0.0099529601 0.001564838 -0.020893153 -0.010530565 -2.9853653 0 1347000 -2.9853654 -2.9853654 -0.00033680012 -0.00076453496 -0.00014792189 -9.7943503e-05 -2.9853654 0 1347055 -2.9853654 -2.9853654 -1.7161585e-08 7.4842931e-08 -5.6050856e-07 4.3418087e-07 -2.9853654 0 Loop time of 2.32727 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9852777357 -2.98536535059 -2.98536535059 Force two-norm initial, final = 0.021314 3.2597e-08 Force max component initial, final = 0.019381 5.94853e-09 Final line search alpha, max atom move = 0.5 2.97426e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2539 | 2.2539 | 2.2539 | 0.0 | 96.85 Neigh | 0.0043042 | 0.0043042 | 0.0043042 | 0.0 | 0.18 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.77 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Other | | 0.05077 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347055 -2.9839735 -2.9839735 5.0425618 -3.0444903 3.5332463 14.638929 -2.9839735 0 1347100 -2.9840628 -2.9840628 -1.5323384 -2.5695548 -0.84512364 -1.1823369 -2.9840628 0 1347200 -2.984066 -2.984066 -0.070561743 -0.048826052 -0.083872172 -0.078987005 -2.984066 0 1347300 -2.9840661 -2.9840661 0.0083976201 0.012825334 -0.002216731 0.014584257 -2.9840661 0 1347400 -2.9840661 -2.9840661 -0.0075881141 0.005651459 -0.011143622 -0.017272179 -2.9840661 0 1347500 -2.9840661 -2.9840661 -0.00043783344 -0.00060273409 -0.00027430903 -0.0004364572 -2.9840661 0 1347600 -2.9840661 -2.9840661 -6.596908e-05 -4.3875766e-05 -0.00022120913 6.7177659e-05 -2.9840661 0 1347700 -2.9840661 -2.9840661 2.2177814e-05 -2.8754683e-05 7.0899701e-05 2.4388425e-05 -2.9840661 0 1347761 -2.9840661 -2.9840661 1.4646485e-09 1.3956515e-08 7.6108168e-10 -1.0323651e-08 -2.9840661 0 Loop time of 4.68356 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98397350104 -2.98406608368 -2.98406608368 Force two-norm initial, final = 0.0217936 3.06357e-09 Force max component initial, final = 0.0200796 6.49062e-10 Final line search alpha, max atom move = 0.5 3.24531e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5421 | 4.5421 | 4.5421 | 0.0 | 96.98 Neigh | 0.0038388 | 0.0038388 | 0.0038388 | 0.0 | 0.08 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.01 Other | | 0.1014 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347761 -2.9827879 -2.9827879 4.7169064 -2.5059485 3.0283546 13.628313 -2.9827879 0 1347800 -2.9828639 -2.9828639 -0.044679927 -0.18762202 -0.25864485 0.31222709 -2.9828639 0 1347900 -2.9828673 -2.9828673 0.010782082 0.0065394704 0.00091392482 0.024892852 -2.9828673 0 1348000 -2.9828673 -2.9828673 0.010868105 0.039390805 0.020419502 -0.027205992 -2.9828673 0 1348100 -2.9828673 -2.9828673 -0.0061193477 -0.0057913473 -0.003464572 -0.009102124 -2.9828673 0 1348200 -2.9828673 -2.9828673 6.0965459e-05 2.460712e-05 9.3986321e-05 6.4302935e-05 -2.9828673 0 1348300 -2.9828673 -2.9828673 2.5477359e-07 2.8723912e-06 -8.1142262e-08 -2.0269282e-06 -2.9828673 0 1348336 -2.9828673 -2.9828673 -1.2339484e-06 -1.6267679e-06 -1.3040362e-06 -7.7104108e-07 -2.9828673 0 Loop time of 3.80893 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 = -2.98278787547 -2.9828673241 -2.9828673241 Force two-norm initial, final = 0.0201246 3.05371e-09 Force max component initial, final = 0.0186992 2.23293e-09 Final line search alpha, max atom move = 1 2.23293e-09 Iterations, force evaluations = 575 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6924 | 3.6924 | 3.6924 | 0.0 | 96.94 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.11 Comm | 0.028676 | 0.028676 | 0.028676 | 0.0 | 0.75 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.02 Other | | 0.08295 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348336 -2.9817907 -2.9817907 4.0897573 -1.9382367 2.4786116 11.728897 -2.9817907 0 1348400 -2.9818469 -2.9818469 -0.27537702 0.25828267 -0.37094325 -0.71347047 -2.9818469 0 1348500 -2.9818488 -2.9818488 -0.20349868 -0.087868748 -0.33065445 -0.19197284 -2.9818488 0 1348600 -2.9818489 -2.9818489 -0.0010807282 -0.020218561 0.015164798 0.0018115783 -2.9818489 0 1348700 -2.9818489 -2.9818489 0.00070102451 0.0009200725 0.00088758182 0.00029541922 -2.9818489 0 1348800 -2.9818489 -2.9818489 0.00079008064 2.2024665e-05 0.00068458152 0.0016636357 -2.9818489 0 1348900 -2.9818489 -2.9818489 -1.8624335e-05 -6.6191852e-05 -2.7202823e-05 3.7521671e-05 -2.9818489 0 1349000 -2.9818489 -2.9818489 -2.0413848e-07 -2.0701544e-07 -4.1402064e-07 8.6206506e-09 -2.9818489 0 1349046 -2.9818489 -2.9818489 1.4126866e-09 2.109035e-09 -7.0326782e-09 9.161703e-09 -2.9818489 0 Loop time of 4.67701 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98179071069 -2.98184890192 -2.98184890192 Force two-norm initial, final = 0.0172231 4.6596e-10 Force max component initial, final = 0.0160978 1.0838e-10 Final line search alpha, max atom move = 0.5 5.419e-11 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5353 | 4.5353 | 4.5353 | 0.0 | 96.97 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.08 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 0.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.1018 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349046 -2.9810168 -2.9810168 3.1018868 -1.5436472 1.806799 9.0425087 -2.9810168 0 1349100 -2.9810518 -2.9810518 -0.4127425 -0.88027452 -0.078918662 -0.27903431 -2.9810518 0 1349200 -2.9810524 -2.9810524 0.00048021271 -0.0019681617 0.0042826993 -0.00087389948 -2.9810524 0 1349300 -2.9810524 -2.9810524 0.00098174141 0.0012083587 0.0012494923 0.00048737326 -2.9810524 0 1349399 -2.9810524 -2.9810524 -4.3102163e-06 -1.4537944e-05 6.3442529e-06 -4.7369581e-06 -2.9810524 0 Loop time of 2.32161 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98101684995 -2.98105244833 -2.98105244833 Force two-norm initial, final = 0.0132701 2.56473e-08 Force max component initial, final = 0.0124141 1.99635e-08 Final line search alpha, max atom move = 0.5 9.98176e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2492 | 2.2492 | 2.2492 | 0.0 | 96.88 Neigh | 0.003969 | 0.003969 | 0.003969 | 0.0 | 0.17 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.76 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Other | | 0.05034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349399 -2.98048 -2.98048 2.1093432 -1.0116393 1.1646386 6.1750303 -2.98048 0 1349400 -2.9804809 -2.9804809 -1.3029551 -1.8497584 -1.2425531 -0.81655399 -2.9804809 0 1349500 -2.9804972 -2.9804972 0.12657075 0.14673449 0.14782771 0.085150067 -2.9804972 0 1349600 -2.9804972 -2.9804972 -0.0067525584 -0.012131872 -0.014502299 0.0063764952 -2.9804972 0 1349700 -2.9804972 -2.9804972 -0.00045816984 0.0022509898 0.0038264063 -0.0074519056 -2.9804972 0 1349800 -2.9804972 -2.9804972 9.23811e-05 7.6724706e-05 -5.5393425e-06 0.00020595793 -2.9804972 0 1349900 -2.9804972 -2.9804972 4.0829889e-06 5.4897829e-06 7.2236161e-06 -4.6443225e-07 -2.9804972 0 1350000 -2.9804972 -2.9804972 -4.9470044e-07 9.5488095e-07 -3.2595184e-07 -2.1130304e-06 -2.9804972 0 1350100 -2.9804972 -2.9804972 -2.3073443e-07 -2.6074111e-07 -1.5835756e-07 -2.7310463e-07 -2.9804972 0 1350106 -2.9804972 -2.9804972 -1.0706251e-09 -6.5771305e-10 -1.4402738e-09 -1.1138883e-09 -2.9804972 0 Loop time of 4.60355 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98047999186 -2.9804972477 -2.9804972477 Force two-norm initial, final = 0.00904344 5.18534e-11 Force max component initial, final = 0.0084792 1.2905e-11 Final line search alpha, max atom move = 0.5 6.4525e-12 Iterations, force evaluations = 707 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4654 | 4.4654 | 4.4654 | 0.0 | 97.00 Neigh | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.04 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.76 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.1004 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 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 : 1350106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350106 -2.9801875 -2.9801875 1.0544552 -0.70615593 0.62228023 3.2472412 -2.9801875 0 1350200 -2.9801925 -2.9801925 0.12388102 0.21800012 0.25149514 -0.097852196 -2.9801925 0 1350300 -2.9801925 -2.9801925 -0.002405426 -0.0013688403 -0.0062442988 0.00039686104 -2.9801925 0 1350400 -2.9801925 -2.9801925 0.00023214735 -0.0031289826 0.0039010813 -7.5656624e-05 -2.9801925 0 1350458 -2.9801925 -2.9801925 -0.00061166527 -0.00030901596 -0.00093493995 -0.00059103991 -2.9801925 0 Loop time of 2.33782 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98018746354 -2.9801925431 -2.9801925431 Force two-norm initial, final = 0.00481197 1.83564e-06 Force max component initial, final = 0.00445958 1.28408e-06 Final line search alpha, max atom move = 1 1.28408e-06 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.269 | 2.269 | 2.269 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.75 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.05094 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350458 -2.9801406 -2.9801406 0.20473846 -0.14361201 0.13516516 0.62266224 -2.9801406 0 1350500 -2.9801408 -2.9801408 0.01542067 0.010827421 0.010040846 0.025393743 -2.9801408 0 1350600 -2.9801408 -2.9801408 0.0036928521 0.006928078 0.0045997782 -0.00044929992 -2.9801408 0 1350700 -2.9801408 -2.9801408 -4.1962871e-05 0.00029153763 0.0002904671 -0.00070789334 -2.9801408 0 1350800 -2.9801408 -2.9801408 -0.00022730595 -0.00027512855 -0.00017523262 -0.00023155668 -2.9801408 0 1350813 -2.9801408 -2.9801408 -2.6464362e-08 1.5280687e-07 -1.7347275e-07 -5.8727202e-08 -2.9801408 0 Loop time of 2.39437 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98014061325 -2.98014078103 -2.98014078103 Force two-norm initial, final = 0.000924175 1.86989e-08 Force max component initial, final = 0.000855193 4.56372e-09 Final line search alpha, max atom move = 0.5 2.28186e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.324 | 2.324 | 2.324 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.75 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Other | | 0.05207 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350813 -2.9803403 -2.9803403 -0.55041651 0.53771912 -0.27795556 -1.9110131 -2.9803403 0 1350900 -2.9803423 -2.9803423 -0.018286997 -0.11556061 -0.050240696 0.11094032 -2.9803423 0 1351000 -2.9803423 -2.9803423 0.0011207304 -0.0080981472 0.0050054737 0.0064548646 -2.9803423 0 1351100 -2.9803423 -2.9803423 0.010991203 0.016905746 0.0039796018 0.012088261 -2.9803423 0 1351200 -2.9803423 -2.9803423 -0.00090778287 -0.001949327 0.00024749691 -0.0010215185 -2.9803423 0 1351300 -2.9803423 -2.9803423 -0.0004249555 -0.0012933194 0.00031617169 -0.00029771874 -2.9803423 0 1351400 -2.9803423 -2.9803423 -0.00051777559 -0.0012449602 -0.0009408457 0.00063247917 -2.9803423 0 1351500 -2.9803423 -2.9803423 -0.00019639195 -0.00010655001 -0.00044050617 -4.2119667e-05 -2.9803423 0 1351544 -2.9803423 -2.9803423 4.1280987e-05 4.1138494e-05 4.3217131e-05 3.9487335e-05 -2.9803423 0 Loop time of 4.79506 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98034033333 -2.98034233071 -2.98034233071 Force two-norm initial, final = 0.00286335 1.57603e-07 Force max component initial, final = 0.00262471 5.93549e-08 Final line search alpha, max atom move = 0.5 2.96774e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6534 | 4.6534 | 4.6534 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036183 | 0.036183 | 0.036183 | 0.0 | 0.75 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1045 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351544 -2.9807867 -2.9807867 -1.6738315 0.79646496 -0.94401035 -4.873949 -2.9807867 0 1351600 -2.9807974 -2.9807974 0.10420993 0.17980555 0.15483823 -0.022013988 -2.9807974 0 1351700 -2.9807977 -2.9807977 0.075527254 0.044374651 0.039078931 0.14312818 -2.9807977 0 1351800 -2.9807977 -2.9807977 -0.0030369945 -0.0101856 -0.0057205469 0.006795163 -2.9807977 0 1351900 -2.9807977 -2.9807977 -0.0036817349 -0.001153109 -0.0063160398 -0.0035760559 -2.9807977 0 1352000 -2.9807977 -2.9807977 -0.00044462816 -0.0012390959 -0.0016233989 0.0015286103 -2.9807977 0 1352100 -2.9807977 -2.9807977 -2.4254029e-05 -0.00025429008 4.2084094e-05 0.0001394439 -2.9807977 0 1352200 -2.9807977 -2.9807977 -8.5509742e-06 -1.6824035e-05 -2.0195939e-06 -6.8092941e-06 -2.9807977 0 1352255 -2.9807977 -2.9807977 -8.1925637e-10 6.90587e-09 -1.4031253e-07 1.3094889e-07 -2.9807977 0 Loop time of 4.7476 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98078668571 -2.98079770395 -2.98079770395 Force two-norm initial, final = 0.00713197 3.35463e-10 Force max component initial, final = 0.00669391 1.92685e-10 Final line search alpha, max atom move = 0.5 9.63426e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6078 | 4.6078 | 4.6078 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.75 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1033 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352255 -2.9814722 -2.9814722 -2.5763549 1.1712153 -1.4642615 -7.4360184 -2.9814722 0 1352300 -2.9814967 -2.9814967 -0.18781293 0.13852069 -0.5996171 -0.10234239 -2.9814967 0 1352400 -2.9814982 -2.9814982 0.018287988 0.050659712 0.015898326 -0.011694073 -2.9814982 0 1352500 -2.9814982 -2.9814982 0.0048425976 -0.06013438 0.048679704 0.025982468 -2.9814982 0 1352600 -2.9814982 -2.9814982 0.00028977453 -0.0004747329 0.0004809611 0.00086309538 -2.9814982 0 1352700 -2.9814982 -2.9814982 -8.2730049e-05 -8.2133762e-05 -0.00034209136 0.00017603497 -2.9814982 0 1352800 -2.9814982 -2.9814982 4.5480517e-06 7.8995473e-06 -5.4284644e-06 1.1173072e-05 -2.9814982 0 1352900 -2.9814982 -2.9814982 1.6276211e-06 1.3940174e-06 2.0803347e-06 1.4085112e-06 -2.9814982 0 1352961 -2.9814982 -2.9814982 -4.3734629e-11 5.429688e-10 -6.395621e-10 -3.4610589e-11 -2.9814982 0 Loop time of 4.6329 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98147223907 -2.98149818904 -2.98149818904 Force two-norm initial, final = 0.0108767 1.24654e-11 Force max component initial, final = 0.0102114 2.58923e-12 Final line search alpha, max atom move = 0.5 1.29461e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.494 | 4.494 | 4.494 | 0.0 | 97.00 Neigh | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.04 Comm | 0.035143 | 0.035143 | 0.035143 | 0.0 | 0.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 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 : 1352961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352961 -2.9823853 -2.9823853 -3.3239267 1.6546801 -1.9471135 -9.6793466 -2.9823853 0 1353000 -2.9824265 -2.9824265 0.4918556 0.38039296 0.58896927 0.50620456 -2.9824265 0 1353100 -2.9824302 -2.9824302 0.086554706 0.18153092 0.16254366 -0.08441046 -2.9824302 0 1353200 -2.9824303 -2.9824303 0.011952662 0.064688115 -0.008242166 -0.020587964 -2.9824303 0 1353300 -2.9824303 -2.9824303 -0.001660872 0.0063520975 -0.0068278274 -0.004506886 -2.9824303 0 1353400 -2.9824303 -2.9824303 0.0023312919 -0.0042014248 0.0062671445 0.0049281561 -2.9824303 0 1353500 -2.9824303 -2.9824303 4.0886862e-07 1.6185336e-07 5.0619998e-06 -3.9972473e-06 -2.9824303 0 1353506 -2.9824303 -2.9824303 -3.3650732e-07 -5.0768948e-06 2.0946959e-06 1.972677e-06 -2.9824303 0 Loop time of 3.6571 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98238525666 -2.98243033328 -2.98243033328 Force two-norm initial, final = 0.0142006 8.548e-09 Force max component initial, final = 0.0132896 6.96846e-09 Final line search alpha, max atom move = 0.5 3.48423e-09 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5468 | 3.5468 | 3.5468 | 0.0 | 96.98 Neigh | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.07 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.75 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.02 Other | | 0.07959 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 1353506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353506 -2.9834974 -2.9834974 -3.9702247 2.0646003 -2.4393566 -11.535918 -2.9834974 0 1353600 -2.983561 -2.983561 0.61241394 0.93445224 0.64717702 0.25561254 -2.983561 0 1353700 -2.9835627 -2.9835627 0.070330918 0.090855579 0.13245576 -0.012318585 -2.9835627 0 1353800 -2.9835628 -2.9835628 0.011373905 0.029317647 0.024956641 -0.020152574 -2.9835628 0 1353900 -2.9835628 -2.9835628 0.0082799488 0.0046483309 0.012239356 0.0079521597 -2.9835628 0 1354000 -2.9835628 -2.9835628 -0.0014794947 -0.00095776221 -0.0012885278 -0.0021921941 -2.9835628 0 1354100 -2.9835628 -2.9835628 9.9462507e-05 8.2403168e-05 -5.3574826e-05 0.00026955918 -2.9835628 0 1354200 -2.9835628 -2.9835628 -5.221663e-07 -1.4790118e-06 -9.1073851e-07 8.232514e-07 -2.9835628 0 1354214 -2.9835628 -2.9835628 -1.5523309e-08 -4.5585198e-07 -3.5484457e-07 7.6412662e-07 -2.9835628 0 Loop time of 4.58695 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98349735914 -2.98356281129 -2.98356281129 Force two-norm initial, final = 0.0169802 1.51265e-09 Force max component initial, final = 0.0158349 1.04892e-09 Final line search alpha, max atom move = 0.5 5.24461e-10 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4473 | 4.4473 | 4.4473 | 0.0 | 96.96 Neigh | 0.0042403 | 0.0042403 | 0.0042403 | 0.0 | 0.09 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.02 Other | | 0.09965 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354214 -2.9847543 -2.9847543 -4.3910828 2.4479732 -2.890502 -12.73072 -2.9847543 0 1354300 -2.9848347 -2.9848347 0.0054710334 -0.031933474 0.19748879 -0.14914222 -2.9848347 0 1354400 -2.9848358 -2.9848358 -0.017355655 -0.0022146822 -0.036469592 -0.01338269 -2.9848358 0 1354500 -2.9848358 -2.9848358 -0.0039765773 -0.006430079 0.010128683 -0.015628336 -2.9848358 0 1354600 -2.9848358 -2.9848358 -0.00026535303 -0.00023447667 -0.00024998636 -0.00031159607 -2.9848358 0 1354700 -2.9848358 -2.9848358 1.6445214e-05 3.8677223e-06 8.094045e-06 3.7373875e-05 -2.9848358 0 1354800 -2.9848358 -2.9848358 -7.8868506e-07 3.0672373e-06 1.6910141e-06 -7.1243065e-06 -2.9848358 0 1354811 -2.9848358 -2.9848358 -2.19736e-05 1.7351728e-06 -6.4381878e-06 -6.1217784e-05 -2.9848358 0 Loop time of 4.04213 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 = -2.98475428274 -2.98483583569 -2.98483583569 Force two-norm initial, final = 0.0188394 8.47355e-08 Force max component initial, final = 0.01747 8.40112e-08 Final line search alpha, max atom move = 1 8.40112e-08 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9194 | 3.9194 | 3.9194 | 0.0 | 96.96 Neigh | 0.004102 | 0.004102 | 0.004102 | 0.0 | 0.10 Comm | 0.03041 | 0.03041 | 0.03041 | 0.0 | 0.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.02 Other | | 0.0875 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354811 -2.9860568 -2.9860568 -4.5005337 2.8312459 -3.2805008 -13.052346 -2.9860568 0 1354900 -2.9861384 -2.9861384 0.73586447 0.76322197 1.399944 0.044427413 -2.9861384 0 1355000 -2.986142 -2.986142 -0.25803539 -0.50915884 -0.20608328 -0.058864036 -2.986142 0 1355100 -2.9861423 -2.9861423 0.048162007 0.098376879 -0.0019415482 0.048050691 -2.9861423 0 1355200 -2.9861423 -2.9861423 0.05797172 0.045128588 0.054347308 0.074439263 -2.9861423 0 1355300 -2.9861423 -2.9861423 0.0020659004 0.0047079198 0.0046342734 -0.003144492 -2.9861423 0 1355400 -2.9861423 -2.9861423 -0.00069687345 -0.00067510294 -0.00059095804 -0.00082455936 -2.9861423 0 1355500 -2.9861423 -2.9861423 0.00012880231 -2.654723e-05 -0.00010141804 0.00051437219 -2.9861423 0 1355515 -2.9861423 -2.9861423 -1.8103225e-05 -5.2113934e-07 1.4539534e-05 -6.832807e-05 -2.9861423 0 Loop time of 4.70468 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98605679241 -2.98614233334 -2.98614233334 Force two-norm initial, final = 0.0194839 1.05269e-07 Force max component initial, final = 0.0179057 9.37411e-08 Final line search alpha, max atom move = 0.5 4.68705e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5601 | 4.5601 | 4.5601 | 0.0 | 96.93 Neigh | 0.006928 | 0.006928 | 0.006928 | 0.0 | 0.15 Comm | 0.035307 | 0.035307 | 0.035307 | 0.0 | 0.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.1015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355515 -2.9872354 -2.9872354 -3.9278408 3.1747095 -3.5519794 -11.406253 -2.9872354 0 1355600 -2.987301 -2.987301 -0.44861628 -0.53376038 -1.0599573 0.24786885 -2.987301 0 1355700 -2.9873027 -2.9873027 -0.010967427 0.032504359 -0.062784781 -0.002621859 -2.9873027 0 1355800 -2.9873027 -2.9873027 -0.0026852962 0.013282126 -0.0046891358 -0.016648879 -2.9873027 0 1355900 -2.9873028 -2.9873028 0.0020446765 0.0013791499 0.0018135811 0.0029412985 -2.9873028 0 1356000 -2.9873028 -2.9873028 -7.3495492e-05 0.00056196019 -0.00038857636 -0.0003938703 -2.9873028 0 1356100 -2.9873028 -2.9873028 -5.7844129e-05 3.4410444e-05 -0.00022129216 1.3349331e-05 -2.9873028 0 1356200 -2.9873028 -2.9873028 2.7454868e-07 1.9534931e-07 3.4432973e-07 2.8396701e-07 -2.9873028 0 1356222 -2.9873028 -2.9873028 -3.7516498e-09 -1.0052961e-08 1.9962567e-09 -3.1982448e-09 -2.9873028 0 Loop time of 4.6191 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98723541061 -2.98730275949 -2.98730275949 Force two-norm initial, final = 0.0175006 2.41197e-10 Force max component initial, final = 0.0156427 6.68384e-11 Final line search alpha, max atom move = 0.5 3.34192e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4811 | 4.4811 | 4.4811 | 0.0 | 97.01 Neigh | 0.0042641 | 0.0042641 | 0.0042641 | 0.0 | 0.09 Comm | 0.034345 | 0.034345 | 0.034345 | 0.0 | 0.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Other | | 0.09856 | | | 2.13 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356222 -2.9880414 -2.9880414 -2.7000334 3.3514411 -3.5805598 -7.8709815 -2.9880414 0 1356300 -2.9880727 -2.9880727 0.0003287176 -0.06318453 -0.01542818 0.079598863 -2.9880727 0 1356400 -2.9880727 -2.9880727 -0.0011591998 -0.0016037586 -0.0049403113 0.0030664705 -2.9880727 0 1356500 -2.9880727 -2.9880727 -0.00015820468 -0.00084954286 -0.00018073751 0.00055566632 -2.9880727 0 1356587 -2.9880727 -2.9880727 1.8451249e-07 -3.3013748e-07 -1.8033033e-06 2.6869782e-06 -2.9880727 0 Loop time of 2.52177 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98804139482 -2.9880727479 -2.9880727479 Force two-norm initial, final = 0.0130551 1.97438e-08 Force max component initial, final = 0.0107915 4.1896e-09 Final line search alpha, max atom move = 0.5 2.0948e-09 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4435 | 2.4435 | 2.4435 | 0.0 | 96.90 Neigh | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.17 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 0.75 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Other | | 0.05449 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356587 -2.9881967 -2.9881967 -0.38691239 3.4972089 -3.2375388 -1.4204072 -2.9881967 0 1356600 -2.9881983 -2.9881983 -0.01131281 0.0041769753 -0.015098611 -0.023016795 -2.9881983 0 1356700 -2.9881984 -2.9881984 0.0017787969 0.00043917851 0.0024944855 0.0024027266 -2.9881984 0 1356800 -2.9881984 -2.9881984 -0.00097515397 -0.0011928629 -0.0024625173 0.00072991827 -2.9881984 0 1356900 -2.9881984 -2.9881984 -5.479982e-05 -6.8457717e-05 1.5451006e-05 -0.00011139275 -2.9881984 0 1356940 -2.9881984 -2.9881984 -6.0280629e-06 1.1070508e-06 -1.8986364e-05 -2.048758e-07 -2.9881984 0 Loop time of 2.42411 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9881966683 -2.98819841033 -2.98819841033 Force two-norm initial, final = 0.0068391 4.28001e-08 Force max component initial, final = 0.00479403 2.603e-08 Final line search alpha, max atom move = 0.5 1.3015e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3526 | 2.3526 | 2.3526 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05284 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356940 -2.9875122 -2.9875122 2.500382 3.2613298 -2.5619804 6.8017967 -2.9875122 0 1357000 -2.9875337 -2.9875337 -0.38759433 -0.62941748 -0.13951741 -0.39384809 -2.9875337 0 1357100 -2.9875343 -2.9875343 -0.018608731 -0.038478247 -0.0044048684 -0.012943077 -2.9875343 0 1357200 -2.9875343 -2.9875343 0.0011219314 0.0033475319 -0.0012905231 0.0013087854 -2.9875343 0 1357300 -2.9875343 -2.9875343 0.00046389131 0.00045743066 0.00046155083 0.00047269244 -2.9875343 0 1357400 -2.9875343 -2.9875343 -0.00077139849 -0.0017466832 0.00019147329 -0.00075898557 -2.9875343 0 1357500 -2.9875343 -2.9875343 0.00027099544 0.00062028684 0.00027843547 -8.5735988e-05 -2.9875343 0 1357600 -2.9875343 -2.9875343 4.8830794e-06 -7.0720719e-06 1.4541875e-05 7.1794355e-06 -2.9875343 0 1357646 -2.9875343 -2.9875343 -9.1202281e-10 -8.2686565e-09 1.3362273e-08 -7.8296853e-09 -2.9875343 0 Loop time of 4.66575 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98751220043 -2.98753429244 -2.98753429244 Force two-norm initial, final = 0.0112319 2.47341e-09 Force max component initial, final = 0.00932379 5.71719e-10 Final line search alpha, max atom move = 0.5 2.8586e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5268 | 4.5268 | 4.5268 | 0.0 | 97.02 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.04 Comm | 0.034963 | 0.034963 | 0.034963 | 0.0 | 0.75 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.02 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 1357646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357646 -2.9860405 -2.9860405 5.3992453 2.6792017 -1.6723857 15.19092 -2.9860405 0 1357700 -2.9861375 -2.9861375 -0.07617133 0.29017123 0.78352895 -1.3022142 -2.9861375 0 1357800 -2.9861425 -2.9861425 0.40946503 0.23385026 0.55957993 0.43496489 -2.9861425 0 1357900 -2.9861432 -2.9861432 0.0070295929 -0.073420248 0.031167569 0.063341458 -2.9861432 0 1358000 -2.9861432 -2.9861432 -0.0052648073 -0.02885316 -0.010353363 0.023412101 -2.9861432 0 1358100 -2.9861432 -2.9861432 0.0016858856 -0.00044942692 0.0062252294 -0.00071814576 -2.9861432 0 1358200 -2.9861432 -2.9861432 0.00098152465 0.00071459347 0.0016697249 0.00056025559 -2.9861432 0 1358300 -2.9861432 -2.9861432 7.8236007e-05 -1.9399498e-05 0.000117492 0.00013661552 -2.9861432 0 1358352 -2.9861432 -2.9861432 -3.7383098e-06 -1.8867742e-06 -4.2483037e-06 -5.0798514e-06 -2.9861432 0 Loop time of 4.60632 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98604051729 -2.98614321356 -2.98614321356 Force two-norm initial, final = 0.0220604 2.32571e-07 Force max component initial, final = 0.0208266 6.24533e-08 Final line search alpha, max atom move = 0.5 3.12267e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4637 | 4.4637 | 4.4637 | 0.0 | 96.90 Neigh | 0.0065091 | 0.0065091 | 0.0065091 | 0.0 | 0.14 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.02 Other | | 0.1001 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358352 -2.9840579 -2.9840579 7.5247384 1.7330734 -0.84868451 21.689826 -2.9840579 0 1358400 -2.9842498 -2.9842498 0.16546591 0.12170143 -0.013620208 0.38831651 -2.9842498 0 1358500 -2.984255 -2.984255 0.045798034 0.13699216 -0.1119585 0.11236044 -2.984255 0 1358600 -2.9842551 -2.9842551 -0.016625428 -0.009889468 -0.030798503 -0.009188313 -2.9842551 0 1358700 -2.9842551 -2.9842551 0.010570939 0.032352831 0.059478562 -0.060118577 -2.9842551 0 1358800 -2.9842551 -2.9842551 0.0024708589 0.00089854658 0.0090777158 -0.0025636858 -2.9842551 0 1358900 -2.9842551 -2.9842551 9.5777149e-05 0.001887209 3.8192547e-06 -0.0016036968 -2.9842551 0 1359000 -2.9842551 -2.9842551 -9.8592175e-06 1.1898363e-05 -5.5917533e-06 -3.5884262e-05 -2.9842551 0 1359062 -2.9842551 -2.9842551 1.1776386e-08 1.0592867e-07 -2.0528619e-08 -5.0070895e-08 -2.9842551 0 Loop time of 4.67788 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98405785221 -2.98425510764 -2.98425510764 Force two-norm initial, final = 0.0309867 8.42376e-09 Force max component initial, final = 0.0297461 1.92543e-09 Final line search alpha, max atom move = 0.5 9.62713e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5338 | 4.5338 | 4.5338 | 0.0 | 96.92 Neigh | 0.006119 | 0.006119 | 0.006119 | 0.0 | 0.13 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.02 Other | | 0.1015 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359062 -2.9818858 -2.9818858 8.6476071 0.86097175 -0.28648962 25.368339 -2.9818858 0 1359100 -2.9821331 -2.9821331 0.17569682 0.028622082 0.43262079 0.065847582 -2.9821331 0 1359200 -2.9821436 -2.9821436 0.044577589 0.1073267 -0.028752736 0.055158807 -2.9821436 0 1359300 -2.9821438 -2.9821438 0.0183528 0.03423192 0.0085787268 0.012247754 -2.9821438 0 1359400 -2.9821438 -2.9821438 -0.0020680041 -0.010330204 0.011609571 -0.0074833798 -2.9821438 0 1359500 -2.9821438 -2.9821438 0.004646424 0.0052698895 0.0070141958 0.0016551865 -2.9821438 0 1359600 -2.9821438 -2.9821438 0.0017931595 0.0021495623 0.0019922388 0.0012376775 -2.9821438 0 1359700 -2.9821438 -2.9821438 3.9483305e-06 4.0592617e-06 3.8895875e-06 3.8961423e-06 -2.9821438 0 1359768 -2.9821438 -2.9821438 -2.9377014e-09 -3.6062649e-09 -1.7522258e-09 -3.4546136e-09 -2.9821438 0 Loop time of 4.72301 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98188584799 -2.98214378976 -2.98214378976 Force two-norm initial, final = 0.0361055 1.66691e-10 Force max component initial, final = 0.0348063 3.87871e-11 Final line search alpha, max atom move = 0.5 1.93935e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5728 | 4.5728 | 4.5728 | 0.0 | 96.82 Neigh | 0.010809 | 0.010809 | 0.010809 | 0.0 | 0.23 Comm | 0.035871 | 0.035871 | 0.035871 | 0.0 | 0.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359768 -2.9797602 -2.9797602 8.6099185 -0.29323126 0.07378076 26.049206 -2.9797602 0 1359800 -2.9800137 -2.9800137 -1.4283983 -0.19307131 -2.2582294 -1.8338942 -2.9800137 0 1359900 -2.9800279 -2.9800279 -0.010588502 0.10163344 -0.1171343 -0.016264648 -2.9800279 0 1360000 -2.9800281 -2.9800281 -0.021785422 -0.048259252 0.032324783 -0.049421796 -2.9800281 0 1360100 -2.9800282 -2.9800282 0.016219451 0.028497308 -0.0070723298 0.027233373 -2.9800282 0 1360200 -2.9800282 -2.9800282 -0.00091722037 -0.0020098702 -0.0022239336 0.0014821427 -2.9800282 0 1360300 -2.9800282 -2.9800282 -0.0017850428 -0.0032763504 -0.0034507881 0.0013720101 -2.9800282 0 1360400 -2.9800282 -2.9800282 -6.0624005e-05 -7.5095653e-05 -7.2468751e-05 -3.4307612e-05 -2.9800282 0 1360412 -2.9800282 -2.9800282 2.8460074e-05 -1.1167832e-05 -2.0094146e-05 0.0001166422 -2.9800282 0 Loop time of 4.22558 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 = -2.97976021928 -2.98002819152 -2.98002819152 Force two-norm initial, final = 0.0370523 1.63773e-07 Force max component initial, final = 0.0357594 1.60111e-07 Final line search alpha, max atom move = 1 1.60111e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0946 | 4.0946 | 4.0946 | 0.0 | 96.90 Neigh | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 0.14 Comm | 0.032301 | 0.032301 | 0.032301 | 0.0 | 0.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.02 Other | | 0.09187 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360412 -2.9778048 -2.9778048 8.2150878 -0.77739641 0.37721703 25.045443 -2.9778048 0 1360500 -2.978047 -2.978047 0.051267502 1.3440754 0.36335657 -1.5536295 -2.978047 0 1360600 -2.9780485 -2.9780485 0.044267514 0.069145973 -0.10306724 0.16672381 -2.9780485 0 1360700 -2.9780486 -2.9780486 -0.062715569 -0.018850385 -0.040976907 -0.12831942 -2.9780486 0 1360800 -2.9780486 -2.9780486 -0.00097347932 -0.0030662384 0.0042054314 -0.004059631 -2.9780486 0 1360900 -2.9780486 -2.9780486 -0.0012641679 -0.0009668015 -0.0021700781 -0.00065562406 -2.9780486 0 1361000 -2.9780486 -2.9780486 0.00058018469 -0.0010196052 0.0011556025 0.0016045567 -2.9780486 0 1361100 -2.9780486 -2.9780486 0.00056580605 0.001018121 0.0007783949 -9.9097749e-05 -2.9780486 0 1361118 -2.9780486 -2.9780486 -1.7819067e-06 6.6356982e-05 5.539179e-05 -0.00012709449 -2.9780486 0 Loop time of 4.85975 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97780477194 -2.97804859534 -2.97804859534 Force two-norm initial, final = 0.035622 3.21813e-07 Force max component initial, final = 0.0344004 1.74559e-07 Final line search alpha, max atom move = 0.5 8.72795e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7148 | 4.7148 | 4.7148 | 0.0 | 97.02 Neigh | 0.003864 | 0.003864 | 0.003864 | 0.0 | 0.08 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 0.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1046 | | | 2.15 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361118 -2.9760761 -2.9760761 7.525344 -0.90300096 0.46963492 23.009398 -2.9760761 0 1361200 -2.9762727 -2.9762727 0.35811513 -0.17659468 1.1563551 0.094584925 -2.9762727 0 1361300 -2.9762783 -2.9762783 0.052304213 0.20526024 -0.13107575 0.082728152 -2.9762783 0 1361400 -2.9762785 -2.9762785 -0.026671997 -0.067230065 0.0019449203 -0.014730847 -2.9762785 0 1361500 -2.9762785 -2.9762785 0.017513116 0.068965428 -0.0093383644 -0.0070877151 -2.9762785 0 1361600 -2.9762786 -2.9762786 0.0092220341 0.0025905055 0.0030922321 0.021983365 -2.9762786 0 1361700 -2.9762786 -2.9762786 0.0017565841 0.001311796 0.0033226169 0.00063533939 -2.9762786 0 1361800 -2.9762786 -2.9762786 0.00032652377 0.0008248388 0.00064728707 -0.00049255456 -2.9762786 0 1361900 -2.9762786 -2.9762786 -0.00045667066 -0.0013965355 -7.5568601e-05 0.00010209215 -2.9762786 0 1362000 -2.9762786 -2.9762786 4.7020693e-07 2.5585736e-05 -2.0398203e-05 -3.7769125e-06 -2.9762786 0 1362100 -2.9762786 -2.9762786 2.2610449e-07 -2.9301192e-07 7.0830154e-07 2.6302385e-07 -2.9762786 0 1362180 -2.9762786 -2.9762786 -2.6551534e-10 -1.1113482e-08 7.7054505e-09 2.6114854e-09 -2.9762786 0 Loop time of 7.00969 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97607609586 -2.9762785577 -2.9762785577 Force two-norm initial, final = 0.0327111 3.07301e-11 Force max component initial, final = 0.0316209 1.52818e-11 Final line search alpha, max atom move = 0.5 7.6409e-12 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7938 | 6.7938 | 6.7938 | 0.0 | 96.92 Neigh | 0.008616 | 0.008616 | 0.008616 | 0.0 | 0.12 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 0.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.1522 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 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 : 1362180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362180 -2.9745924 -2.9745924 6.4205365 -1.2236077 0.40689692 20.07832 -2.9745924 0 1362200 -2.9747281 -2.9747281 2.1149065 1.5447964 1.832795 2.9671282 -2.9747281 0 1362300 -2.9747452 -2.9747452 -0.5982827 -0.77093901 -0.33406364 -0.68984547 -2.9747452 0 1362400 -2.9747477 -2.9747477 0.14425693 0.16860023 0.16472772 0.099442825 -2.9747477 0 1362500 -2.9747477 -2.9747477 -0.028465951 -0.019836336 -0.056454292 -0.0091072258 -2.9747477 0 1362600 -2.9747478 -2.9747478 -0.011525953 0.0007860333 -0.016371094 -0.018992799 -2.9747478 0 1362700 -2.9747478 -2.9747478 -0.0027357449 0.00070813032 -0.0056889005 -0.0032264644 -2.9747478 0 1362800 -2.9747478 -2.9747478 -1.7364384e-05 1.1394424e-05 0.00027539344 -0.00033888101 -2.9747478 0 1362884 -2.9747478 -2.9747478 2.817397e-05 -0.00010650824 0.00015068128 4.0348865e-05 -2.9747478 0 Loop time of 4.66529 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97459235458 -2.97474778859 -2.97474778859 Force two-norm initial, final = 0.0285708 3.12298e-07 Force max component initial, final = 0.027607 2.07265e-07 Final line search alpha, max atom move = 0.5 1.03633e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5209 | 4.5209 | 4.5209 | 0.0 | 96.90 Neigh | 0.0068018 | 0.0068018 | 0.0068018 | 0.0 | 0.15 Comm | 0.035363 | 0.035363 | 0.035363 | 0.0 | 0.76 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.01 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362884 -2.9733505 -2.9733505 5.344245 -1.3064234 0.35993316 16.979225 -2.9733505 0 1362900 -2.9734498 -2.9734498 0.43478396 0.34860917 0.61176055 0.34398218 -2.9734498 0 1363000 -2.9734625 -2.9734625 0.25123126 0.31644068 0.41086301 0.026390093 -2.9734625 0 1363100 -2.9734626 -2.9734626 0.027200658 -0.039281417 0.075637692 0.045245699 -2.9734626 0 1363200 -2.9734626 -2.9734626 -0.0034810086 0.020063544 -0.027237437 -0.0032691326 -2.9734626 0 1363300 -2.9734626 -2.9734626 -0.00057798807 -0.00018837139 -0.00058036626 -0.00096522657 -2.9734626 0 1363357 -2.9734626 -2.9734626 1.1589475e-06 -2.8853381e-05 6.3064326e-05 -3.0734102e-05 -2.9734626 0 Loop time of 3.08553 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97335054192 -2.97346261215 -2.97346261215 Force two-norm initial, final = 0.0241814 2.66938e-07 Force max component initial, final = 0.0233564 8.6781e-08 Final line search alpha, max atom move = 0.5 4.33905e-08 Iterations, force evaluations = 473 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.989 | 2.989 | 2.989 | 0.0 | 96.87 Neigh | 0.0060422 | 0.0060422 | 0.0060422 | 0.0 | 0.20 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 0.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Other | | 0.0666 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363357 -2.9723444 -2.9723444 4.3670865 -1.1183241 0.35050951 13.869074 -2.9723444 0 1363400 -2.9724172 -2.9724172 1.3263748 1.2254581 1.5088833 1.244783 -2.9724172 0 1363500 -2.9724198 -2.9724198 -0.087700258 -0.024968908 -0.17119556 -0.066936302 -2.9724198 0 1363600 -2.9724198 -2.9724198 0.0048462839 0.013674579 -0.0020472213 0.0029114941 -2.9724198 0 1363700 -2.9724198 -2.9724198 -0.002998032 0.0016174433 -0.0047644394 -0.0058470998 -2.9724198 0 1363781 -2.9724198 -2.9724198 -4.7389271e-06 -3.9604359e-06 -0.00016701049 0.00015675415 -2.9724198 0 Loop time of 2.87468 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.97234439362 -2.97241983953 -2.97241983953 Force two-norm initial, final = 0.0197538 3.88106e-07 Force max component initial, final = 0.0190856 2.29896e-07 Final line search alpha, max atom move = 0.5 1.14948e-07 Iterations, force evaluations = 424 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7839 | 2.7839 | 2.7839 | 0.0 | 96.84 Neigh | 0.0058413 | 0.0058413 | 0.0058413 | 0.0 | 0.20 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.02 Other | | 0.06252 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363781 -2.9715656 -2.9715656 3.3130819 -0.99185508 0.26844103 10.66266 -2.9715656 0 1363800 -2.9716061 -2.9716061 -0.15066207 0.056593387 0.43752058 -0.9461002 -2.9716061 0 1363900 -2.971611 -2.971611 0.48654226 0.49702756 0.79476278 0.16783643 -2.971611 0 1364000 -2.9716113 -2.9716113 0.0066268708 -0.027741327 0.061953987 -0.014332047 -2.9716113 0 1364100 -2.9716114 -2.9716114 -0.030200581 -0.047702658 0.014191082 -0.057090168 -2.9716114 0 1364200 -2.9716114 -2.9716114 0.00075897867 -0.00025553864 -9.6587812e-05 0.0026290625 -2.9716114 0 1364300 -2.9716114 -2.9716114 9.0133409e-05 -1.9100038e-05 -7.427475e-06 0.00029692774 -2.9716114 0 1364400 -2.9716114 -2.9716114 3.483307e-06 -2.712045e-07 2.358469e-08 1.0697541e-05 -2.9716114 0 1364500 -2.9716114 -2.9716114 3.6634906e-08 -5.5832122e-08 -9.6993103e-08 2.6272994e-07 -2.9716114 0 1364600 -2.9716114 -2.9716114 3.031162e-08 7.2243169e-08 1.8491455e-08 2.0023515e-10 -2.9716114 0 1364700 -2.9716114 -2.9716114 -1.6964183e-08 -5.7252104e-09 -1.2978442e-08 -3.2188895e-08 -2.9716114 0 1364800 -2.9716114 -2.9716114 2.3685235e-12 -2.0906498e-09 -7.3261137e-11 2.1710165e-09 -2.9716114 0 1364802 -2.9716114 -2.9716114 -2.4868488e-10 7.0552997e-10 -5.8523702e-10 -8.6634759e-10 -2.9716114 0 Loop time of 6.79378 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 = -2.97156563434 -2.9716113598 -2.9716113598 Force two-norm initial, final = 0.0152073 1.98477e-12 Force max component initial, final = 0.014678 1.1926e-12 Final line search alpha, max atom move = 1 1.1926e-12 Iterations, force evaluations = 1021 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5904 | 6.5904 | 6.5904 | 0.0 | 97.01 Neigh | 0.0035632 | 0.0035632 | 0.0035632 | 0.0 | 0.05 Comm | 0.050971 | 0.050971 | 0.050971 | 0.0 | 0.75 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.02 Other | | 0.1476 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364802 -2.9710054 -2.9710054 2.3547368 -0.80649018 0.18792818 7.6827724 -2.9710054 0 1364900 -2.971029 -2.971029 -0.20369957 -0.011020572 0.10232466 -0.7024028 -2.971029 0 1365000 -2.9710294 -2.9710294 -0.022089392 0.020557598 -0.063714313 -0.023111461 -2.9710294 0 1365100 -2.9710294 -2.9710294 -0.004231165 -0.0085780113 -0.017814643 0.01369916 -2.9710294 0 1365200 -2.9710294 -2.9710294 0.0015007365 0.00010824483 0.0045902989 -0.00019633425 -2.9710294 0 1365300 -2.9710294 -2.9710294 -0.00072132832 0.00080663004 -0.0011583823 -0.0018122327 -2.9710294 0 1365400 -2.9710294 -2.9710294 0.00010108324 0.00025351572 0.00011186977 -6.2135768e-05 -2.9710294 0 1365454 -2.9710294 -2.9710294 -1.7736399e-06 -3.9711467e-06 -2.6162914e-06 1.2665183e-06 -2.9710294 0 Loop time of 4.3515 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97100544855 -2.97102942672 -2.97102942672 Force two-norm initial, final = 0.0109666 7.75461e-09 Force max component initial, final = 0.0105787 5.46915e-09 Final line search alpha, max atom move = 0.5 2.73458e-09 Iterations, force evaluations = 652 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2216 | 4.2216 | 4.2216 | 0.0 | 97.02 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.05 Comm | 0.03253 | 0.03253 | 0.03253 | 0.0 | 0.75 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.02 Other | | 0.09438 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 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 : 1365454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365454 -2.9706566 -2.9706566 1.6193074 -0.32876545 0.24737549 4.9393122 -2.9706566 0 1365500 -2.970666 -2.970666 0.19016307 0.10356092 -0.018602464 0.48553075 -2.970666 0 1365600 -2.9706663 -2.9706663 0.0015478052 0.0022223234 0.0040029407 -0.0015818483 -2.9706663 0 1365700 -2.9706663 -2.9706663 0.0005611589 0.00093876123 0.00070446932 4.0246166e-05 -2.9706663 0 1365800 -2.9706663 -2.9706663 1.122214e-06 1.6706e-06 1.1871496e-06 5.0889235e-07 -2.9706663 0 1365900 -2.9706663 -2.9706663 -6.0428523e-08 3.2498129e-07 -3.5298204e-07 -1.5328482e-07 -2.9706663 0 1366000 -2.9706663 -2.9706663 2.3058168e-08 3.6010193e-09 -2.5709614e-07 3.2266962e-07 -2.9706663 0 1366100 -2.9706663 -2.9706663 -1.0371407e-08 -2.9145751e-08 -4.8534231e-09 2.8849535e-09 -2.9706663 0 1366200 -2.9706663 -2.9706663 2.9106035e-10 2.0469834e-09 1.8124377e-09 -2.98624e-09 -2.9706663 0 1366300 -2.9706663 -2.9706663 5.7359629e-10 4.7364492e-10 5.0248722e-10 7.4465673e-10 -2.9706663 0 1366378 -2.9706663 -2.9706663 2.1851748e-10 2.7892736e-10 1.848033e-10 1.9182179e-10 -2.9706663 0 Loop time of 6.18774 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 = -2.97065656702 -2.97066626299 -2.97066626299 Force two-norm initial, final = 0.00702319 5.52757e-13 Force max component initial, final = 0.0068024 3.8419e-13 Final line search alpha, max atom move = 1 3.8419e-13 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0054 | 6.0054 | 6.0054 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046168 | 0.046168 | 0.046168 | 0.0 | 0.75 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.02 Other | | 0.135 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366378 -2.970516 -2.970516 0.62590179 -0.13827333 0.030415482 1.9855632 -2.970516 0 1366400 -2.9705174 -2.9705174 -0.22491869 -0.28729449 -0.25366175 -0.13379982 -2.9705174 0 1366500 -2.9705176 -2.9705176 -0.011889295 0.0068932766 -0.015457781 -0.027103382 -2.9705176 0 1366600 -2.9705176 -2.9705176 0.0012700894 0.0068813184 0.0026156557 -0.005686706 -2.9705176 0 1366661 -2.9705176 -2.9705176 0.0001705962 0.00011819299 0.00022956845 0.00016402716 -2.9705176 0 Loop time of 1.81775 on 1 procs for 283 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97051598646 -2.97051761281 -2.97051761281 Force two-norm initial, final = 0.00282295 4.28852e-07 Force max component initial, final = 0.00273486 3.16217e-07 Final line search alpha, max atom move = 1 3.16217e-07 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7646 | 1.7646 | 1.7646 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013441 | 0.013441 | 0.013441 | 0.0 | 0.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Other | | 0.03936 | | | 2.17 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: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366661 -2.9705799 -2.9705799 -0.28249697 0.034634219 -0.013260561 -0.86886458 -2.9705799 0 1366700 -2.9705802 -2.9705802 0.0058238706 0.069311421 -0.0043168718 -0.047522937 -2.9705802 0 1366800 -2.9705802 -2.9705802 -0.016719342 -0.015911085 -0.04649403 0.012247088 -2.9705802 0 1366900 -2.9705802 -2.9705802 0.005854085 0.0094129513 0.0060206641 0.0021286397 -2.9705802 0 1367000 -2.9705802 -2.9705802 -0.0029761342 -0.0022199985 -0.0036592377 -0.0030491664 -2.9705802 0 1367100 -2.9705802 -2.9705802 -0.0013417157 -0.0018769041 -0.0031077827 0.00095953978 -2.9705802 0 1367200 -2.9705802 -2.9705802 0.0001556969 0.00013768291 0.00020049719 0.00012891059 -2.9705802 0 1367296 -2.9705802 -2.9705802 -0.00010082318 -6.1005098e-05 4.1402266e-05 -0.00028286671 -2.9705802 0 Loop time of 4.14426 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 = -2.97057993392 -2.97058021654 -2.97058021654 Force two-norm initial, final = 0.00122807 4.03999e-07 Force max component initial, final = 0.00119681 3.89633e-07 Final line search alpha, max atom move = 1 3.89633e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0213 | 4.0213 | 4.0213 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 0.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.01 Other | | 0.09078 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367296 -2.9708497 -2.9708497 -1.0441872 0.37215997 -0.056258668 -3.4484629 -2.9708497 0 1367300 -2.9708529 -2.9708529 -1.8770794 -3.5671509 -0.89419853 -1.1698888 -2.9708529 0 1367400 -2.9708548 -2.9708548 -0.039385349 -0.029394079 -0.026124022 -0.062637946 -2.9708548 0 1367500 -2.9708549 -2.9708549 -0.042739934 0.0019142109 -0.090729685 -0.039404329 -2.9708549 0 1367600 -2.9708549 -2.9708549 -0.0034987689 -0.0056741695 -0.0043688901 -0.0004532472 -2.9708549 0 1367700 -2.9708549 -2.9708549 -0.0023676512 -0.00034244917 -0.0044434791 -0.0023170252 -2.9708549 0 1367800 -2.9708549 -2.9708549 -7.4020132e-05 -0.00014779691 4.8943403e-05 -0.00012320689 -2.9708549 0 1367900 -2.9708549 -2.9708549 3.1511164e-05 2.0527738e-05 9.3107915e-05 -1.9102161e-05 -2.9708549 0 1368000 -2.9708549 -2.9708549 -1.4718209e-07 -6.5670082e-07 1.1286883e-05 -1.1071728e-05 -2.9708549 0 1368003 -2.9708549 -2.9708549 1.4111014e-08 2.1046122e-08 -3.1590992e-08 5.2877911e-08 -2.9708549 0 Loop time of 4.64807 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97084971195 -2.97085487839 -2.97085487839 Force two-norm initial, final = 0.00492194 2.0646e-09 Force max component initial, final = 0.00474996 3.85283e-10 Final line search alpha, max atom move = 0.5 1.92641e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.511 | 4.511 | 4.511 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035041 | 0.035041 | 0.035041 | 0.0 | 0.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368003 -2.9713285 -2.9713285 -1.9002894 0.55262768 -0.15846217 -6.0950337 -2.9713285 0 1368100 -2.9713448 -2.9713448 0.0072621022 0.0030991337 0.0010288991 0.017658274 -2.9713448 0 1368200 -2.9713449 -2.9713449 -0.0058657402 -0.0053222219 -0.00035210452 -0.011922894 -2.9713449 0 1368300 -2.9713449 -2.9713449 0.00038404434 0.00026215435 0.00037905675 0.00051092192 -2.9713449 0 1368367 -2.9713449 -2.9713449 2.8248335e-09 -3.8974622e-08 3.5348757e-07 -3.0603845e-07 -2.9713449 0 Loop time of 2.45959 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97132850034 -2.97134486466 -2.97134486466 Force two-norm initial, final = 0.00868511 1.22805e-08 Force max component initial, final = 0.00839463 2.46982e-09 Final line search alpha, max atom move = 0.5 1.23491e-09 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3851 | 2.3851 | 2.3851 | 0.0 | 96.97 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.07 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Other | | 0.05379 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1368367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368367 -2.9720217 -2.9720217 -2.7111071 0.75158218 -0.22190288 -8.6630005 -2.9720217 0 1368400 -2.9720527 -2.9720527 0.24440322 1.0207487 -0.54024564 0.2527066 -2.9720527 0 1368500 -2.9720552 -2.9720552 0.27386242 0.011202243 0.52812361 0.28226142 -2.9720552 0 1368600 -2.9720554 -2.9720554 0.025103032 0.044830619 -0.012379013 0.042857488 -2.9720554 0 1368700 -2.9720555 -2.9720555 0.019646595 -0.012297397 0.052550302 0.018686882 -2.9720555 0 1368800 -2.9720555 -2.9720555 -0.0077088729 -0.0074768891 -0.0067207247 -0.0089290049 -2.9720555 0 1368845 -2.9720555 -2.9720555 0.0011738065 0.0023986979 0.0006936836 0.00042903807 -2.9720555 0 Loop time of 3.22461 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97202171682 -2.97205547382 -2.97205547382 Force two-norm initial, final = 0.0123412 3.61094e-06 Force max component initial, final = 0.0119295 3.30234e-06 Final line search alpha, max atom move = 1 3.30234e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1275 | 3.1275 | 3.1275 | 0.0 | 96.99 Neigh | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.05 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 0.75 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.02 Other | | 0.07039 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1368845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368845 -2.972939 -2.972939 -3.4815831 0.95280942 -0.29929493 -11.098264 -2.972939 0 1368900 -2.9729949 -2.9729949 0.030433225 0.11049061 -0.12342509 0.10423415 -2.9729949 0 1369000 -2.9729963 -2.9729963 0.0011072118 0.023433462 -0.024408822 0.0042969956 -2.9729963 0 1369100 -2.9729963 -2.9729963 -0.010816471 -0.0045054917 -0.018242603 -0.0097013195 -2.9729963 0 1369200 -2.9729963 -2.9729963 -0.006659552 -0.0091740039 -0.0057518928 -0.0050527594 -2.9729963 0 1369300 -2.9729963 -2.9729963 0.00036847166 -0.0027061323 0.001515814 0.0022957332 -2.9729963 0 1369400 -2.9729963 -2.9729963 1.6009772e-05 6.8306231e-05 -9.6465041e-06 -1.063041e-05 -2.9729963 0 1369500 -2.9729963 -2.9729963 -2.6719701e-07 -1.7805503e-07 -3.1556991e-07 -3.0796609e-07 -2.9729963 0 1369600 -2.9729963 -2.9729963 3.1864639e-08 2.4744219e-08 3.0248359e-08 4.0601339e-08 -2.9729963 0 1369700 -2.9729963 -2.9729963 5.1193093e-10 9.5449536e-10 -3.2326303e-11 6.1362374e-10 -2.9729963 0 1369800 -2.9729963 -2.9729963 8.1671164e-13 -1.589916e-11 -4.7166315e-11 6.551561e-11 -2.9729963 0 Loop time of 6.42646 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97293901721 -2.97299630455 -2.97299630455 Force two-norm initial, final = 0.0158176 1.26839e-13 Force max component initial, final = 0.0152795 9.01982e-14 Final line search alpha, max atom move = 1 9.01982e-14 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2348 | 6.2348 | 6.2348 | 0.0 | 97.02 Neigh | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.04 Comm | 0.048217 | 0.048217 | 0.048217 | 0.0 | 0.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.02 Other | | 0.14 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 1369800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369800 -2.9740896 -2.9740896 -4.2476584 1.0563597 -0.26495633 -13.534379 -2.9740896 0 1369900 -2.9741758 -2.9741758 0.26553659 0.4039032 0.074880824 0.31782575 -2.9741758 0 1370000 -2.9741762 -2.9741762 0.037633506 0.040679779 0.03030708 0.04191366 -2.9741762 0 1370100 -2.9741762 -2.9741762 0.021663575 0.0093164278 0.049676093 0.0059982042 -2.9741762 0 1370200 -2.9741762 -2.9741762 0.0025998146 0.0042822099 0.0026448752 0.00087235877 -2.9741762 0 1370300 -2.9741762 -2.9741762 -0.00047439125 0.00011192632 -0.00023894801 -0.0012961521 -2.9741762 0 1370400 -2.9741762 -2.9741762 -0.00047957709 -0.001025741 -0.00054746133 0.00013447107 -2.9741762 0 1370500 -2.9741762 -2.9741762 0.00013808376 8.3791788e-06 0.00011459527 0.00029127682 -2.9741762 0 1370516 -2.9741762 -2.9741762 3.3629528e-05 1.392613e-05 1.2150987e-05 7.4811468e-05 -2.9741762 0 Loop time of 4.63037 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97408955687 -2.9741762274 -2.9741762274 Force two-norm initial, final = 0.0192762 1.20829e-07 Force max component initial, final = 0.0186278 1.02966e-07 Final line search alpha, max atom move = 0.5 5.14829e-08 Iterations, force evaluations = 716 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4918 | 4.4918 | 4.4918 | 0.0 | 97.01 Neigh | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.04 Comm | 0.035046 | 0.035046 | 0.035046 | 0.0 | 0.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 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 : 1370516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370516 -2.9754794 -2.9754794 -5.119688 0.98082241 -0.38243297 -15.957454 -2.9754794 0 1370600 -2.9755996 -2.9755996 -0.019402054 0.16816434 0.33730782 -0.56367832 -2.9755996 0 1370700 -2.9756008 -2.9756008 -0.17020985 -0.20760525 -0.25611703 -0.046907281 -2.9756008 0 1370800 -2.9756013 -2.9756013 0.16640887 0.12344779 0.11203232 0.2637465 -2.9756013 0 1370900 -2.9756015 -2.9756015 -0.16939814 -0.28482327 -0.10356952 -0.11980162 -2.9756015 0 1371000 -2.9756015 -2.9756015 7.6130377e-06 -5.8965776e-05 -6.1941776e-05 0.00014374667 -2.9756015 0 1371100 -2.9756015 -2.9756015 1.6379994e-05 1.7681196e-05 1.6428183e-05 1.5030603e-05 -2.9756015 0 1371200 -2.9756015 -2.9756015 7.2671821e-08 3.4085538e-07 -1.380023e-08 -1.0903968e-07 -2.9756015 0 1371300 -2.9756015 -2.9756015 -1.5907352e-09 -2.3113055e-09 -2.2804595e-09 -1.8044069e-10 -2.9756015 0 1371349 -2.9756015 -2.9756015 -2.7257353e-09 -2.5463518e-09 -2.5109e-09 -3.1199541e-09 -2.9756015 0 Loop time of 5.64234 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 = -2.97547942654 -2.97560154822 -2.97560154822 Force two-norm initial, final = 0.0227001 6.54659e-12 Force max component initial, final = 0.0219548 4.29256e-12 Final line search alpha, max atom move = 1 4.29256e-12 Iterations, force evaluations = 833 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4741 | 5.4741 | 5.4741 | 0.0 | 97.02 Neigh | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.03 Comm | 0.042172 | 0.042172 | 0.042172 | 0.0 | 0.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.02 Other | | 0.1232 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371349 -2.9771097 -2.9771097 -5.8580213 0.88719366 -0.40977926 -18.051478 -2.9771097 0 1371400 -2.9772654 -2.9772654 -0.36116729 -0.46643416 -0.52552295 -0.09154477 -2.9772654 0 1371500 -2.9772699 -2.9772699 -0.033294815 0.0068611087 -0.041242991 -0.065502563 -2.9772699 0 1371600 -2.9772701 -2.9772701 0.015598645 0.014176521 0.043341624 -0.010722209 -2.9772701 0 1371700 -2.9772701 -2.9772701 -0.00036563104 -0.0026680191 -0.010047245 0.011618371 -2.9772701 0 1371800 -2.9772701 -2.9772701 -0.0052543194 -0.008114761 -0.0051077916 -0.0025404057 -2.9772701 0 1371900 -2.9772701 -2.9772701 3.3686803e-06 -3.1335233e-06 1.1632362e-05 1.6072026e-06 -2.9772701 0 1372000 -2.9772701 -2.9772701 4.5876456e-08 4.7473188e-07 -6.0715193e-07 2.7004942e-07 -2.9772701 0 1372066 -2.9772701 -2.9772701 -5.1802409e-09 -6.8346518e-09 -1.8894544e-08 1.0188473e-08 -2.9772701 0 Loop time of 4.67335 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97710971983 -2.97727011775 -2.97727011775 Force two-norm initial, final = 0.0256699 4.00336e-11 Force max component initial, final = 0.0248251 2.59733e-11 Final line search alpha, max atom move = 0.5 1.29866e-11 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5331 | 4.5331 | 4.5331 | 0.0 | 97.00 Neigh | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 0.08 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 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: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372066 -2.9789657 -2.9789657 -6.448277 0.73907475 -0.31632243 -19.767583 -2.9789657 0 1372100 -2.9791536 -2.9791536 1.9418308 1.8274318 0.7151367 3.2829239 -2.9791536 0 1372200 -2.9791634 -2.9791634 -0.10655434 -0.2733121 -0.056645187 0.010294266 -2.9791634 0 1372300 -2.9791635 -2.9791635 0.0084382475 -0.00082925808 0.018222322 0.0079216785 -2.9791635 0 1372400 -2.9791635 -2.9791635 -0.0027090688 5.3509872e-05 -0.0047321821 -0.0034485341 -2.9791635 0 1372500 -2.9791635 -2.9791635 0.00034180359 0.00056214826 0.00033927902 0.00012398349 -2.9791635 0 1372600 -2.9791635 -2.9791635 -2.859983e-05 -9.4353715e-06 -2.8160761e-05 -4.8203358e-05 -2.9791635 0 1372700 -2.9791635 -2.9791635 1.0029644e-05 -4.5212097e-06 -8.0685447e-06 4.2678687e-05 -2.9791635 0 1372800 -2.9791635 -2.9791635 -3.0575678e-06 -5.0106826e-06 1.8913929e-06 -6.0534136e-06 -2.9791635 0 1372900 -2.9791635 -2.9791635 1.0229385e-06 1.7829498e-06 9.071809e-09 1.276794e-06 -2.9791635 0 1373000 -2.9791635 -2.9791635 -2.8314024e-10 -9.9504839e-10 4.9551254e-10 -3.4988487e-10 -2.9791635 0 1373006 -2.9791635 -2.9791635 -6.8085255e-10 1.3771755e-10 -1.1672624e-09 -1.0130129e-09 -2.9791635 0 Loop time of 6.24844 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97896570361 -2.97916353592 -2.97916353592 Force two-norm initial, final = 0.0281037 2.15175e-12 Force max component initial, final = 0.0271719 1.60372e-12 Final line search alpha, max atom move = 1 1.60372e-12 Iterations, force evaluations = 940 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0599 | 6.0599 | 6.0599 | 0.0 | 96.98 Neigh | 0.0046587 | 0.0046587 | 0.0046587 | 0.0 | 0.07 Comm | 0.046993 | 0.046993 | 0.046993 | 0.0 | 0.75 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.02 Other | | 0.1356 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373006 -2.9810052 -2.9810052 -6.9134238 0.3526354 -0.20099983 -20.891907 -2.9810052 0 1373100 -2.9812253 -2.9812253 -0.8627065 -1.5334293 -0.49946267 -0.55522758 -2.9812253 0 1373200 -2.9812302 -2.9812302 -0.10227952 -0.23694714 -0.14114328 0.071251857 -2.9812302 0 1373300 -2.9812303 -2.9812303 0.014439337 -0.021673649 0.048293361 0.0166983 -2.9812303 0 1373400 -2.9812304 -2.9812304 0.07843428 0.054660336 0.13622232 0.044420186 -2.9812304 0 1373500 -2.9812304 -2.9812304 0.00052937886 0.00061464491 0.00032963426 0.0006438574 -2.9812304 0 1373595 -2.9812304 -2.9812304 -5.9983911e-05 -3.6538354e-05 -1.8830357e-05 -0.00012458302 -2.9812304 0 Loop time of 3.88423 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98100519841 -2.98123037332 -2.98123037332 Force two-norm initial, final = 0.029695 2.00426e-07 Force max component initial, final = 0.028702 1.71166e-07 Final line search alpha, max atom move = 1 1.71166e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7652 | 3.7652 | 3.7652 | 0.0 | 96.94 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 0.11 Comm | 0.029537 | 0.029537 | 0.029537 | 0.0 | 0.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.02 Other | | 0.08451 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373595 -2.9831294 -2.9831294 -7.0594563 -0.258284 0.047825532 -20.96791 -2.9831294 0 1373600 -2.983283 -2.983283 1.1844863 2.5718389 3.8542348 -2.8726148 -2.983283 0 1373700 -2.9833541 -2.9833541 -1.5901858 -1.0793362 -0.56642675 -3.1247944 -2.9833541 0 1373800 -2.9833593 -2.9833593 -0.16632395 -0.2269105 0.030237573 -0.30229892 -2.9833593 0 1373900 -2.9833594 -2.9833594 -0.0050938175 -0.11753176 0.063843224 0.038407079 -2.9833594 0 1374000 -2.9833594 -2.9833594 0.0014580316 0.0018433887 -0.00091870142 0.0034494077 -2.9833594 0 1374100 -2.9833594 -2.9833594 -8.9924547e-05 -0.00026303176 -7.0190834e-05 6.3448953e-05 -2.9833594 0 1374200 -2.9833594 -2.9833594 -1.2273821e-05 -1.1215167e-05 -1.5837831e-05 -9.7684641e-06 -2.9833594 0 1374300 -2.9833594 -2.9833594 1.8678889e-10 -5.8567773e-11 3.3320023e-10 2.8573421e-10 -2.9833594 0 1374301 -2.9833594 -2.9833594 1.8678889e-10 -5.8567773e-11 3.3320023e-10 2.8573421e-10 -2.9833594 0 Loop time of 4.66194 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98312944316 -2.98335944345 -2.98335944345 Force two-norm initial, final = 0.029812 1.7792e-11 Force max component initial, final = 0.0287905 5.50488e-12 Final line search alpha, max atom move = 0.5 2.75244e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5204 | 4.5204 | 4.5204 | 0.0 | 96.96 Neigh | 0.0034809 | 0.0034809 | 0.0034809 | 0.0 | 0.07 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 0.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374301 -2.9851662 -2.9851662 -6.6421481 -1.0021919 0.42029773 -19.34455 -2.9851662 0 1374400 -2.9853648 -2.9853648 0.23026767 0.35490374 0.41429907 -0.078399784 -2.9853648 0 1374500 -2.9853654 -2.9853654 0.10927893 0.079330219 0.092255972 0.15625059 -2.9853654 0 1374600 -2.9853655 -2.9853655 0.021733593 0.014128983 0.0087181301 0.042353667 -2.9853655 0 1374700 -2.9853655 -2.9853655 -0.0029206466 -0.00077506229 -0.0023522191 -0.0056346585 -2.9853655 0 1374800 -2.9853655 -2.9853655 0.0013996182 0.0013618215 -0.0016475222 0.0044845552 -2.9853655 0 1374900 -2.9853655 -2.9853655 4.1082441e-05 0.0016901712 0.00022128005 -0.0017882039 -2.9853655 0 1375000 -2.9853655 -2.9853655 -4.4620385e-05 -4.3807927e-05 -0.00012609001 3.6036784e-05 -2.9853655 0 1375045 -2.9853655 -2.9853655 4.5908897e-06 1.3275576e-05 -8.1720618e-07 1.3142996e-06 -2.9853655 0 Loop time of 5.00957 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 = -2.98516615632 -2.98536550333 -2.98536550333 Force two-norm initial, final = 0.027562 1.86672e-08 Force max component initial, final = 0.0265473 1.82078e-08 Final line search alpha, max atom move = 1 1.82078e-08 Iterations, force evaluations = 744 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8589 | 4.8589 | 4.8589 | 0.0 | 96.99 Neigh | 0.0039611 | 0.0039611 | 0.0039611 | 0.0 | 0.08 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 0.75 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.02 Other | | 0.1082 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375045 -2.9868636 -2.9868636 -5.4051787 -1.8737236 1.208598 -15.550411 -2.9868636 0 1375100 -2.9869864 -2.9869864 0.61199316 0.71147817 -0.31194765 1.4364489 -2.9869864 0 1375200 -2.9869924 -2.9869924 0.086937153 0.036470914 0.27139833 -0.047057787 -2.9869924 0 1375300 -2.9869925 -2.9869925 -0.0018712781 -0.017132884 0.024943428 -0.013424378 -2.9869925 0 1375400 -2.9869925 -2.9869925 0.0028958598 0.0070165157 -0.0020847788 0.0037558426 -2.9869925 0 1375500 -2.9869925 -2.9869925 -0.0016657722 -0.0046032988 0.0017418445 -0.0021358622 -2.9869925 0 1375600 -2.9869925 -2.9869925 2.7500631e-05 0.00038797449 -0.00043258685 0.00012711425 -2.9869925 0 1375700 -2.9869925 -2.9869925 0.00011837715 -0.00049321944 0.0010050152 -0.00015666436 -2.9869925 0 1375800 -2.9869925 -2.9869925 -6.4533916e-06 1.4613176e-05 3.8490641e-05 -7.2463991e-05 -2.9869925 0 1375900 -2.9869925 -2.9869925 -7.7698164e-07 8.7923779e-06 -8.897873e-06 -2.2254499e-06 -2.9869925 0 1376000 -2.9869925 -2.9869925 -3.5359739e-07 -6.6549166e-07 -6.1165528e-07 2.1635477e-07 -2.9869925 0 1376100 -2.9869925 -2.9869925 -1.9210694e-09 -3.7152128e-08 3.3781445e-08 -2.3925256e-09 -2.9869925 0 1376200 -2.9869925 -2.9869925 -3.9781837e-10 1.9534232e-09 -1.8099358e-09 -1.3369425e-09 -2.9869925 0 1376217 -2.9869925 -2.9869925 6.1816652e-10 -2.0011645e-09 2.7687841e-09 1.08688e-09 -2.9869925 0 Loop time of 7.68728 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98686363591 -2.98699251559 -2.98699251559 Force two-norm initial, final = 0.0223505 6.43187e-12 Force max component initial, final = 0.02133 3.7963e-12 Final line search alpha, max atom move = 1 3.7963e-12 Iterations, force evaluations = 1172 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4594 | 7.4594 | 7.4594 | 0.0 | 97.04 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Comm | 0.058044 | 0.058044 | 0.058044 | 0.0 | 0.76 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.1667 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376217 -2.9879304 -2.9879304 -3.4274896 -2.7395842 1.9879075 -9.5307921 -2.9879304 0 1376300 -2.987976 -2.987976 -0.10024744 -0.054109329 -0.27040072 0.023767737 -2.987976 0 1376400 -2.9879773 -2.9879773 -0.10918462 -0.019097904 -0.15924674 -0.14920923 -2.9879773 0 1376500 -2.9879773 -2.9879773 0.0030685965 -0.019478238 0.052824437 -0.024140409 -2.9879773 0 1376600 -2.9879773 -2.9879773 0.029486624 0.012020336 0.046358611 0.030080924 -2.9879773 0 1376700 -2.9879773 -2.9879773 -0.00074419197 -7.6092578e-05 -0.0030933334 0.00093685009 -2.9879773 0 1376800 -2.9879773 -2.9879773 -0.0002922986 0.00022935055 -0.00040503959 -0.00070120677 -2.9879773 0 1376900 -2.9879773 -2.9879773 1.7243966e-05 4.4981613e-05 2.3411903e-05 -1.6661618e-05 -2.9879773 0 1376923 -2.9879773 -2.9879773 -7.7854821e-08 -1.9076659e-07 -1.2830283e-07 8.550496e-08 -2.9879773 0 Loop time of 4.62211 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98793038748 -2.98797730514 -2.98797730514 Force two-norm initial, final = 0.0143426 1.83422e-08 Force max component initial, final = 0.0130682 3.88108e-09 Final line search alpha, max atom move = 0.5 1.94054e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4846 | 4.4846 | 4.4846 | 0.0 | 97.02 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.04 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.76 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.02 Other | | 0.09996 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376923 -2.9881702 -2.9881702 -0.75748263 -3.3695599 2.9295028 -1.8323908 -2.9881702 0 1377000 -2.9881725 -2.9881725 -0.003558492 0.027791688 0.005098431 -0.043565595 -2.9881725 0 1377100 -2.9881725 -2.9881725 0.01650045 0.029687767 -0.008494261 0.028307842 -2.9881725 0 1377200 -2.9881725 -2.9881725 -0.0046839963 -0.0051487436 -0.005335518 -0.0035677274 -2.9881725 0 1377300 -2.9881725 -2.9881725 0.00016856364 2.353701e-05 0.00065603415 -0.00017388023 -2.9881725 0 1377400 -2.9881725 -2.9881725 5.4440108e-05 0.00020368534 -4.8157719e-06 -3.5549244e-05 -2.9881725 0 1377500 -2.9881725 -2.9881725 3.9836572e-06 -1.9588632e-06 1.4099652e-05 -1.8981737e-07 -2.9881725 0 1377600 -2.9881725 -2.9881725 8.0105141e-08 3.8769737e-07 -1.0053757e-07 -4.6844375e-08 -2.9881725 0 1377634 -2.9881725 -2.9881725 8.3338153e-09 -4.3819334e-08 7.476514e-08 -5.94436e-09 -2.9881725 0 Loop time of 4.69833 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98817022447 -2.98817249606 -2.98817249606 Force two-norm initial, final = 0.00665444 2.29878e-10 Force max component initial, final = 0.00461916 1.02473e-10 Final line search alpha, max atom move = 0.5 5.12364e-11 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5602 | 4.5602 | 4.5602 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 0.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Other | | 0.102 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377634 -2.9876287 -2.9876287 1.8642601 -3.7199768 3.6774667 5.6352904 -2.9876287 0 1377700 -2.9876441 -2.9876441 0.028374859 0.16463744 -0.032764915 -0.046747944 -2.9876441 0 1377800 -2.9876446 -2.9876446 -0.01593931 -0.00063898211 -0.020211792 -0.026967157 -2.9876446 0 1377900 -2.9876446 -2.9876446 0.019506413 0.029930749 -0.005563689 0.034152179 -2.9876446 0 1378000 -2.9876446 -2.9876446 0.0025748537 0.0029041672 0.00057249681 0.0042478971 -2.9876446 0 1378100 -2.9876446 -2.9876446 -5.8519608e-05 -0.00017972956 -4.5006371e-05 4.9177112e-05 -2.9876446 0 1378105 -2.9876446 -2.9876446 2.4924188e-05 -3.1430051e-05 2.7344908e-05 7.8857708e-05 -2.9876446 0 Loop time of 3.16445 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98762868052 -2.98764459605 -2.98764459605 Force two-norm initial, final = 0.0107633 1.27625e-07 Force max component initial, final = 0.00772475 1.08092e-07 Final line search alpha, max atom move = 0.5 5.4046e-08 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0712 | 3.0712 | 3.0712 | 0.0 | 97.05 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.05 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 0.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Other | | 0.06774 | | | 2.14 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: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378105 -2.9865607 -2.9865607 3.8808271 -3.7049029 4.0058274 11.341557 -2.9865607 0 1378200 -2.9866172 -2.9866172 0.036763947 0.0084664448 0.20202565 -0.10020026 -2.9866172 0 1378300 -2.986618 -2.986618 0.092587949 0.11349388 0.16126019 0.0030097786 -2.986618 0 1378400 -2.9866183 -2.9866183 0.00091712434 0.0283301 -0.11369038 0.088111654 -2.9866183 0 1378500 -2.9866184 -2.9866184 0.0009508662 0.0037416413 -0.0012041921 0.00031514948 -2.9866184 0 1378600 -2.9866184 -2.9866184 0.0049823668 0.0063153386 0.0069473029 0.0016844589 -2.9866184 0 1378667 -2.9866184 -2.9866184 -0.00019613032 -0.00026870925 -0.00027759935 -4.208237e-05 -2.9866184 0 Loop time of 3.80864 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 = -2.98656067726 -2.98661842996 -2.98661842996 Force two-norm initial, final = 0.0177848 5.78991e-07 Force max component initial, final = 0.0155485 3.80608e-07 Final line search alpha, max atom move = 1 3.80608e-07 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6914 | 3.6914 | 3.6914 | 0.0 | 96.92 Neigh | 0.0057783 | 0.0057783 | 0.0057783 | 0.0 | 0.15 Comm | 0.028613 | 0.028613 | 0.028613 | 0.0 | 0.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.01 Other | | 0.08211 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378667 -2.9876726 -2.9876726 -3.8553954 -0.72996839 -0.028202076 -10.808016 -2.9876726 0 1378700 -2.9877272 -2.9877272 0.19679098 0.26238655 -0.14091452 0.46890091 -2.9877272 0 1378800 -2.9877318 -2.9877318 0.072176496 -0.022489738 0.41067467 -0.17165544 -2.9877318 0 1378900 -2.9877324 -2.9877324 -0.054850337 -0.13753893 -0.010605079 -0.016407002 -2.9877324 0 1379000 -2.9877325 -2.9877325 0.032010351 0.060485542 -0.044015859 0.079561371 -2.9877325 0 1379100 -2.9877325 -2.9877325 -0.0021977432 -0.0039802349 -0.02621183 0.023598835 -2.9877325 0 1379200 -2.9877325 -2.9877325 -0.0072483531 -0.0097796408 -0.0039043676 -0.0080610511 -2.9877325 0 1379300 -2.9877325 -2.9877325 1.744981e-05 0.00017448358 1.4760114e-06 -0.00012361016 -2.9877325 0 1379373 -2.9877325 -2.9877325 7.5948619e-09 -3.8356368e-07 1.7850643e-07 2.2784184e-07 -2.9877325 0 Loop time of 4.69053 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9876725533 -2.9877325386 -2.9877325386 Force two-norm initial, final = 0.0154201 1.61793e-08 Force max component initial, final = 0.0148205 3.13663e-09 Final line search alpha, max atom move = 0.5 1.56832e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5501 | 4.5501 | 4.5501 | 0.0 | 97.01 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.05 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.1018 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379373 -2.986507 -2.986507 4.4234803 -3.773749 4.426625 12.617565 -2.986507 0 1379400 -2.9865728 -2.9865728 -0.98607539 -1.3491789 -0.30021111 -1.3088362 -2.9865728 0 1379500 -2.9865785 -2.9865785 0.13854702 0.081002145 0.25293328 0.081705629 -2.9865785 0 1379600 -2.9865786 -2.9865786 0.015344896 -0.0068971324 0.037222927 0.015708894 -2.9865786 0 1379700 -2.9865786 -2.9865786 0.00036949503 -0.0069191022 0.0034163627 0.0046112246 -2.9865786 0 1379800 -2.9865786 -2.9865786 0.00073397375 0.00094567069 0.00046848596 0.00078776459 -2.9865786 0 1379900 -2.9865786 -2.9865786 -3.8599463e-06 -3.2414026e-06 2.678277e-07 -8.6062641e-06 -2.9865786 0 1380000 -2.9865786 -2.9865786 6.2385797e-09 5.4402099e-09 -2.2169385e-09 1.5492468e-08 -2.9865786 0 1380060 -2.9865786 -2.9865786 -9.1622843e-10 -1.2843716e-09 -6.7553767e-10 -7.8877606e-10 -2.9865786 0 Loop time of 4.52149 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98650703781 -2.98657858158 -2.98657858158 Force two-norm initial, final = 0.0196521 2.27354e-12 Force max component initial, final = 0.0172975 1.76154e-12 Final line search alpha, max atom move = 1 1.76154e-12 Iterations, force evaluations = 687 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3815 | 4.3815 | 4.3815 | 0.0 | 96.90 Neigh | 0.0059607 | 0.0059607 | 0.0059607 | 0.0 | 0.13 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 0.76 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.02 Other | | 0.09885 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380060 -2.9852519 -2.9852519 4.8439544 -3.3278444 4.0535109 13.806197 -2.9852519 0 1380100 -2.9853319 -2.9853319 -2.0510775 -2.5121287 -2.0402854 -1.6008182 -2.9853319 0 1380200 -2.9853355 -2.9853355 -0.095651291 -0.089884366 -0.15223467 -0.044834839 -2.9853355 0 1380300 -2.9853355 -2.9853355 0.0014577375 -0.0004926779 -0.0010015755 0.005867466 -2.9853355 0 1380400 -2.9853355 -2.9853355 0.0011874144 0.0016669566 0.0013449197 0.00055036707 -2.9853355 0 1380415 -2.9853355 -2.9853355 -4.2322965e-07 -3.3469025e-06 4.2559219e-06 -2.1787084e-06 -2.9853355 0 Loop time of 2.33256 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9852519415 -2.98533551273 -2.98533551273 Force two-norm initial, final = 0.0209208 1.03278e-07 Force max component initial, final = 0.0189319 2.27063e-08 Final line search alpha, max atom move = 0.5 1.13532e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2585 | 2.2585 | 2.2585 | 0.0 | 96.83 Neigh | 0.0050952 | 0.0050952 | 0.0050952 | 0.0 | 0.22 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Other | | 0.05059 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380415 -2.984085 -2.984085 4.5271952 -2.7859209 3.4597148 12.907792 -2.984085 0 1380500 -2.9841588 -2.9841588 -0.51586991 -0.45007978 -0.2418459 -0.85568404 -2.9841588 0 1380600 -2.9841593 -2.9841593 -0.11993077 -0.059995648 -0.10003547 -0.19976118 -2.9841593 0 1380700 -2.9841593 -2.9841593 0.00038272416 0.0087761704 0.0016992652 -0.0093272632 -2.9841593 0 1380800 -2.9841593 -2.9841593 0.00042442307 0.00068151103 0.00070255448 -0.00011079631 -2.9841593 0 1380900 -2.9841593 -2.9841593 0.00079236811 -0.0023529415 0.00056819194 0.0041618539 -2.9841593 0 1381000 -2.9841593 -2.9841593 -5.9470272e-05 -0.00016997682 -3.1418788e-05 2.2984794e-05 -2.9841593 0 1381057 -2.9841593 -2.9841593 3.5225131e-06 -2.1054431e-05 3.4646982e-05 -3.0250121e-06 -2.9841593 0 Loop time of 4.26023 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98408495572 -2.98415934377 -2.98415934377 Force two-norm initial, final = 0.0193702 5.73557e-08 Force max component initial, final = 0.0177052 4.75346e-08 Final line search alpha, max atom move = 1 4.75346e-08 Iterations, force evaluations = 642 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1304 | 4.1304 | 4.1304 | 0.0 | 96.95 Neigh | 0.0040686 | 0.0040686 | 0.0040686 | 0.0 | 0.10 Comm | 0.032321 | 0.032321 | 0.032321 | 0.0 | 0.76 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.09256 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381057 -2.9830905 -2.9830905 3.9212621 -2.1764378 2.7731663 11.167058 -2.9830905 0 1381100 -2.9831432 -2.9831432 0.58067843 0.68616507 0.4517343 0.60413592 -2.9831432 0 1381200 -2.9831457 -2.9831457 -0.16161958 -0.18293838 0.077551665 -0.37947203 -2.9831457 0 1381300 -2.9831459 -2.9831459 0.0053494608 -0.035270235 0.014826396 0.036492222 -2.9831459 0 1381400 -2.9831459 -2.9831459 -0.0023978631 1.7170931e-05 0.019857505 -0.027068265 -2.9831459 0 1381500 -2.9831459 -2.9831459 0.0022052418 0.0027667036 0.001878496 0.0019705259 -2.9831459 0 1381598 -2.9831459 -2.9831459 -3.8208928e-05 -9.3866245e-05 2.0587349e-05 -4.1347888e-05 -2.9831459 0 Loop time of 3.52609 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98309050414 -2.98314589052 -2.98314589052 Force two-norm initial, final = 0.0166224 2.17796e-07 Force max component initial, final = 0.0153218 1.28831e-07 Final line search alpha, max atom move = 0.5 6.44155e-08 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4181 | 3.4181 | 3.4181 | 0.0 | 96.94 Neigh | 0.0039589 | 0.0039589 | 0.0039589 | 0.0 | 0.11 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.01 Other | | 0.07663 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52184 ave 52184 max 52184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52184 Ave neighs/atom = 449.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381598 -2.9823136 -2.9823136 3.1140648 -1.6558877 2.1338536 8.8642285 -2.9823136 0 1381600 -2.9823159 -2.9823159 0.19762925 1.3434723 0.68963905 -1.4402236 -2.9823159 0 1381700 -2.9823479 -2.9823479 -0.1442815 0.0049584031 -0.20627009 -0.23153281 -2.9823479 0 1381800 -2.9823484 -2.9823484 -0.066424401 -0.030921254 -0.082248879 -0.086103071 -2.9823484 0 1381900 -2.9823484 -2.9823484 -0.0059555657 -0.014106678 -2.4626866e-05 -0.003735392 -2.9823484 0 1382000 -2.9823484 -2.9823484 -0.00044465156 -0.0012162351 -0.0002035493 8.5829705e-05 -2.9823484 0 1382100 -2.9823484 -2.9823484 -6.196021e-06 -1.452833e-05 -2.0326292e-05 1.6266559e-05 -2.9823484 0 1382129 -2.9823484 -2.9823484 8.7028033e-07 1.4626558e-06 2.1485915e-06 -1.0004063e-06 -2.9823484 0 Loop time of 3.65991 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 = -2.98231363587 -2.98234837586 -2.98234837586 Force two-norm initial, final = 0.0131495 4.78485e-09 Force max component initial, final = 0.0121653 2.94924e-09 Final line search alpha, max atom move = 1 2.94924e-09 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5479 | 3.5479 | 3.5479 | 0.0 | 96.94 Neigh | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 0.13 Comm | 0.027613 | 0.027613 | 0.027613 | 0.0 | 0.75 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.02 Other | | 0.07903 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382129 -2.9817729 -2.9817729 2.2060942 -1.0590956 1.4229141 6.254464 -2.9817729 0 1382200 -2.9817897 -2.9817897 0.032341735 0.010605612 -0.014844245 0.10126384 -2.9817897 0 1382300 -2.9817901 -2.9817901 -0.01663722 -0.022125893 -0.01098862 -0.016797147 -2.9817901 0 1382400 -2.9817901 -2.9817901 0.0002229834 0.010619219 -1.4278711e-05 -0.0099359896 -2.9817901 0 1382490 -2.9817901 -2.9817901 3.7857899e-07 3.6331603e-07 2.1592524e-07 5.564957e-07 -2.9817901 0 Loop time of 2.4551 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98177287906 -2.98179005743 -2.98179005743 Force two-norm initial, final = 0.0092209 7.68348e-08 Force max component initial, final = 0.00858536 2.00751e-08 Final line search alpha, max atom move = 0.5 1.00376e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3803 | 2.3803 | 2.3803 | 0.0 | 96.95 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.07 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.75 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.05427 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382490 -2.9814787 -2.9814787 1.129366 -0.73279107 0.7435833 3.3773059 -2.9814787 0 1382500 -2.9814829 -2.9814829 -0.013488578 0.2793217 -0.23292806 -0.086859377 -2.9814829 0 1382600 -2.9814839 -2.9814839 -0.013909422 -0.022844832 -0.0036459525 -0.015237482 -2.9814839 0 1382700 -2.9814839 -2.9814839 -0.00014440303 -0.00040583488 0.00021520861 -0.00024258282 -2.9814839 0 1382800 -2.9814839 -2.9814839 -8.0509542e-05 -5.5680915e-07 -1.4534392e-06 -0.00023951838 -2.9814839 0 1382816 -2.9814839 -2.9814839 2.5479807e-05 6.7793923e-05 -2.936387e-05 3.8009367e-05 -2.9814839 0 Loop time of 2.11686 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98147872147 -2.98148385782 -2.98148385782 Force two-norm initial, final = 0.00501414 1.20784e-07 Force max component initial, final = 0.00463663 9.30816e-08 Final line search alpha, max atom move = 0.5 4.65408e-08 Iterations, force evaluations = 326 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0542 | 2.0542 | 2.0542 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 0.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Other | | 0.0462 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382816 -2.9814345 -2.9814345 0.23287637 -0.1352891 0.1944802 0.639438 -2.9814345 0 1382900 -2.9814347 -2.9814347 0.035256911 0.011201347 0.062304702 0.032264684 -2.9814347 0 1383000 -2.9814347 -2.9814347 -0.00026508772 -7.827308e-05 -0.0007810176 6.4027514e-05 -2.9814347 0 1383100 -2.9814347 -2.9814347 3.8220678e-05 -8.7695237e-05 0.00018462281 1.7734457e-05 -2.9814347 0 1383144 -2.9814347 -2.9814347 -7.5481909e-06 -1.1923811e-05 -2.9149009e-06 -7.8058607e-06 -2.9814347 0 Loop time of 2.22201 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98143452254 -2.98143468442 -2.98143468442 Force two-norm initial, final = 0.000960669 2.17052e-08 Force max component initial, final = 0.000877938 1.63715e-08 Final line search alpha, max atom move = 1 1.63715e-08 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1566 | 2.1566 | 2.1566 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.75 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.02 Other | | 0.04837 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383144 -2.9816402 -2.9816402 -0.71513375 0.46284351 -0.41893559 -2.1893092 -2.9816402 0 1383200 -2.9816424 -2.9816424 -0.14573964 -0.10200899 -0.28045204 -0.054757903 -2.9816424 0 1383300 -2.9816425 -2.9816425 -0.0040548291 -0.003962039 -0.003816498 -0.0043859504 -2.9816425 0 1383400 -2.9816425 -2.9816425 -0.0032872474 -0.0097389814 -0.00044808414 0.00032532325 -2.9816425 0 1383500 -2.9816425 -2.9816425 -0.00053442635 -0.00052312258 -0.00055307861 -0.00052707786 -2.9816425 0 1383600 -2.9816425 -2.9816425 3.5935584e-05 -3.8441061e-05 0.00014920353 -2.9557196e-06 -2.9816425 0 1383700 -2.9816425 -2.9816425 8.6051266e-07 -1.5962931e-05 6.0759148e-06 1.2468554e-05 -2.9816425 0 1383733 -2.9816425 -2.9816425 1.7961944e-05 1.9591069e-05 1.0779567e-05 2.3515196e-05 -2.9816425 0 Loop time of 3.87647 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98164024163 -2.98164245215 -2.98164245215 Force two-norm initial, final = 0.00322906 4.52662e-08 Force max component initial, final = 0.00300593 3.22867e-08 Final line search alpha, max atom move = 1 3.22867e-08 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7621 | 3.7621 | 3.7621 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 0.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.02 Other | | 0.08442 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383733 -2.9820947 -2.9820947 -1.6987166 0.94871472 -1.1115243 -4.9333401 -2.9820947 0 1383800 -2.9821058 -2.9821058 0.0052406058 0.0061769274 -0.057278331 0.066823221 -2.9821058 0 1383900 -2.9821058 -2.9821058 -0.0032928596 -0.0035290769 -0.00061869122 -0.0057308108 -2.9821058 0 1384000 -2.9821058 -2.9821058 0.00031232008 0.0002231889 0.00038399408 0.00032977725 -2.9821058 0 1384087 -2.9821058 -2.9821058 2.6534785e-06 -5.8235489e-05 2.8293492e-05 3.7902432e-05 -2.9821058 0 Loop time of 2.32265 on 1 procs for 354 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98209465066 -2.98210583213 -2.98210583213 Force two-norm initial, final = 0.00728972 1.16369e-07 Force max component initial, final = 0.00677316 7.9942e-08 Final line search alpha, max atom move = 0.5 3.9971e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 0.75 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.02 Other | | 0.05015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384087 -2.9827897 -2.9827897 -2.5278863 1.3009896 -1.682587 -7.2020614 -2.9827897 0 1384100 -2.9828108 -2.9828108 -0.38029656 -0.66856076 -0.215433 -0.25689593 -2.9828108 0 1384200 -2.9828154 -2.9828154 -0.11625422 -0.49550877 -0.04442485 0.19117095 -2.9828154 0 1384300 -2.9828155 -2.9828155 0.0047523162 0.0018132262 0.0061151528 0.0063285697 -2.9828155 0 1384400 -2.9828155 -2.9828155 0.0033536834 -0.0011267402 0.018137479 -0.0069496885 -2.9828155 0 1384500 -2.9828155 -2.9828155 0.00058007445 0.00051467437 0.00048304928 0.0007424997 -2.9828155 0 1384600 -2.9828155 -2.9828155 3.9513014e-05 -1.3279106e-05 9.252658e-05 3.9291567e-05 -2.9828155 0 1384700 -2.9828155 -2.9828155 -4.6838783e-07 -7.6422473e-07 3.1615072e-07 -9.5708949e-07 -2.9828155 0 1384793 -2.9828155 -2.9828155 -1.0188842e-10 -4.7464358e-10 6.5960448e-11 1.0301788e-10 -2.9828155 0 Loop time of 4.731 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98278973246 -2.98281546644 -2.98281546644 Force two-norm initial, final = 0.0106623 1.6858e-11 Force max component initial, final = 0.00988679 3.54987e-12 Final line search alpha, max atom move = 0.5 1.77493e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5898 | 4.5898 | 4.5898 | 0.0 | 97.02 Neigh | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 0.05 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.02 Other | | 0.1024 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 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 : 1384793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384793 -2.9837078 -2.9837078 -3.2563336 1.8375602 -2.2461717 -9.3603893 -2.9837078 0 1384800 -2.983738 -2.983738 0.062653692 -0.0099168741 -0.52728284 0.72516079 -2.983738 0 1384900 -2.9837503 -2.9837503 0.1002745 0.15056527 0.37419347 -0.22393524 -2.9837503 0 1385000 -2.9837515 -2.9837515 -0.081359126 -0.20461886 -0.067696415 0.028237892 -2.9837515 0 1385100 -2.9837516 -2.9837516 0.043088266 0.027777435 0.068180372 0.033306992 -2.9837516 0 1385200 -2.9837516 -2.9837516 0.030169265 0.019646909 0.04252741 0.028333477 -2.9837516 0 1385300 -2.9837517 -2.9837517 0.00071658144 -0.0019099939 0.0039358093 0.00012392894 -2.9837517 0 1385400 -2.9837517 -2.9837517 -5.4010124e-06 -1.3050216e-05 3.8981412e-06 -7.0509622e-06 -2.9837517 0 1385499 -2.9837517 -2.9837517 1.3469757e-10 -8.9865021e-10 4.3702582e-10 8.6571711e-10 -2.9837517 0 Loop time of 4.77508 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98370777392 -2.98375165113 -2.98375165113 Force two-norm initial, final = 0.0139103 9.52331e-11 Force max component initial, final = 0.0128473 1.86055e-11 Final line search alpha, max atom move = 0.5 9.30277e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.632 | 4.632 | 4.632 | 0.0 | 97.00 Neigh | 0.0021582 | 0.0021582 | 0.0021582 | 0.0 | 0.05 Comm | 0.035827 | 0.035827 | 0.035827 | 0.0 | 0.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.1042 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 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 : 1385499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385499 -2.9848118 -2.9848118 -3.9633133 2.2898925 -2.8906699 -11.289162 -2.9848118 0 1385500 -2.9848148 -2.9848148 1.829659 3.5500517 1.624765 0.31416029 -2.9848148 0 1385600 -2.9848738 -2.9848738 -0.55516238 -0.64180072 -0.42290963 -0.6007768 -2.9848738 0 1385700 -2.9848749 -2.9848749 -0.14700053 -0.053106339 -0.18771388 -0.20018136 -2.9848749 0 1385800 -2.9848749 -2.9848749 -0.02914681 -0.023069743 -0.0088242439 -0.055546443 -2.9848749 0 1385900 -2.9848749 -2.9848749 -0.0085650798 0.0023847792 -0.0029106929 -0.025169326 -2.9848749 0 1386000 -2.9848749 -2.9848749 -0.00013880551 0.00011065013 0.0005594365 -0.0010865032 -2.9848749 0 1386100 -2.9848749 -2.9848749 -0.0002774961 0.0015464061 0.00053925555 -0.0029181499 -2.9848749 0 1386200 -2.9848749 -2.9848749 5.4549527e-06 1.4488805e-05 2.0538061e-05 -1.8662008e-05 -2.9848749 0 1386205 -2.9848749 -2.9848749 2.6636178e-08 -1.441293e-06 1.3245149e-06 1.9668654e-07 -2.9848749 0 Loop time of 4.73762 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9848117868 -2.98487493876 -2.98487493876 Force two-norm initial, final = 0.0168326 1.86948e-08 Force max component initial, final = 0.0154911 4.20066e-09 Final line search alpha, max atom move = 0.5 2.10033e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5937 | 4.5937 | 4.5937 | 0.0 | 96.96 Neigh | 0.0046072 | 0.0046072 | 0.0046072 | 0.0 | 0.10 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 0.75 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386205 -2.9860361 -2.9860361 -4.3308082 2.6621238 -3.4049752 -12.249573 -2.9860361 0 1386300 -2.9861099 -2.9861099 0.18028568 0.8667166 -0.624702 0.29884243 -2.9861099 0 1386400 -2.9861116 -2.9861116 -0.08182074 -0.067218005 -0.15259338 -0.025650839 -2.9861116 0 1386500 -2.9861117 -2.9861117 0.006123244 -0.018695047 0.026832773 0.010232007 -2.9861117 0 1386600 -2.9861117 -2.9861117 0.016334242 0.019902991 0.0043379763 0.02476176 -2.9861117 0 1386700 -2.9861117 -2.9861117 -0.00304855 -0.0034798028 -0.0037793127 -0.0018865346 -2.9861117 0 1386800 -2.9861117 -2.9861117 -0.00025989786 0.00048278841 -0.0012458836 -1.6598364e-05 -2.9861117 0 1386900 -2.9861117 -2.9861117 0.00016081859 0.00070017274 -0.00057624745 0.00035853048 -2.9861117 0 1386919 -2.9861117 -2.9861117 -1.2659344e-06 -5.4097283e-07 -4.1077061e-06 8.5087588e-07 -2.9861117 0 Loop time of 4.84805 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98603612455 -2.98611169768 -2.98611169768 Force two-norm initial, final = 0.0184039 1.32259e-07 Force max component initial, final = 0.0168043 2.64682e-08 Final line search alpha, max atom move = 0.5 1.32341e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.701 | 4.701 | 4.701 | 0.0 | 96.97 Neigh | 0.0043161 | 0.0043161 | 0.0043161 | 0.0 | 0.09 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1052 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386919 -2.9872585 -2.9872585 -4.2092303 3.2205956 -3.7880997 -12.060187 -2.9872585 0 1387000 -2.9873296 -2.9873296 -0.026982045 -0.00036764313 -0.76229902 0.68172053 -2.9873296 0 1387100 -2.9873319 -2.9873319 0.019304277 -0.0262359 0.055343315 0.028805415 -2.9873319 0 1387200 -2.987332 -2.987332 -0.0014942709 0.0097634665 0.0065961601 -0.020842439 -2.987332 0 1387300 -2.987332 -2.987332 -0.00087113869 -0.00077560372 -0.0013438821 -0.00049393022 -2.987332 0 1387400 -2.987332 -2.987332 0.00036407094 0.00072667494 0.00071861482 -0.00035307692 -2.987332 0 1387500 -2.987332 -2.987332 -4.1205519e-05 -7.9496477e-05 -4.3919197e-05 -2.0088298e-07 -2.987332 0 1387600 -2.987332 -2.987332 2.4895907e-05 5.0830479e-05 1.9602088e-05 4.2551544e-06 -2.987332 0 1387625 -2.987332 -2.987332 -4.5663888e-08 1.1295303e-07 -3.5935484e-07 1.0941015e-07 -2.987332 0 Loop time of 4.63268 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98725847702 -2.98733197376 -2.98733197376 Force two-norm initial, final = 0.0184546 2.62307e-08 Force max component initial, final = 0.0165396 5.9557e-09 Final line search alpha, max atom move = 0.5 2.97785e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4907 | 4.4907 | 4.4907 | 0.0 | 96.93 Neigh | 0.005408 | 0.005408 | 0.005408 | 0.0 | 0.12 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387625 -2.9882823 -2.9882823 -3.3956005 3.6561524 -4.0671205 -9.7758335 -2.9882823 0 1387700 -2.9883314 -2.9883314 -0.12020823 -0.31018164 -0.17624848 0.12580543 -2.9883314 0 1387800 -2.9883326 -2.9883326 0.025604177 0.01906687 0.017982995 0.039762665 -2.9883326 0 1387900 -2.9883326 -2.9883326 0.0010326234 0.0052129531 0.0044199883 -0.0065350713 -2.9883326 0 1387978 -2.9883326 -2.9883326 -4.261627e-05 -5.0412546e-08 -4.3408311e-07 -0.00012736431 -2.9883326 0 Loop time of 2.38171 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98828234405 -2.98833256943 -2.98833256943 Force two-norm initial, final = 0.0158105 2.14236e-07 Force max component initial, final = 0.0134031 1.74633e-07 Final line search alpha, max atom move = 0.5 8.73165e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3089 | 2.3089 | 2.3089 | 0.0 | 96.94 Neigh | 0.0035517 | 0.0035517 | 0.0035517 | 0.0 | 0.15 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.73 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.02 Other | | 0.05135 | | | 2.16 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: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387978 -2.9888411 -2.9888411 -1.7904825 3.9451543 -4.0488629 -5.2677389 -2.9888411 0 1388000 -2.9888549 -2.9888549 0.79021501 0.81567735 0.37717642 1.1777913 -2.9888549 0 1388100 -2.9888562 -2.9888562 0.081877835 0.048746152 0.04947817 0.14740918 -2.9888562 0 1388200 -2.9888562 -2.9888562 0.0032464819 0.00075659123 -0.0020916806 0.011074535 -2.9888562 0 1388300 -2.9888562 -2.9888562 0.0016502982 -0.0021368644 -0.0033237442 0.010411503 -2.9888562 0 1388400 -2.9888562 -2.9888562 5.2108119e-05 -0.00014533272 0.00017742825 0.00012422883 -2.9888562 0 1388500 -2.9888562 -2.9888562 -3.7254754e-06 -2.7196365e-05 3.5567502e-06 1.2463189e-05 -2.9888562 0 1388600 -2.9888562 -2.9888562 -2.4376656e-05 -3.7260266e-05 -2.6716873e-05 -9.1528303e-06 -2.9888562 0 1388684 -2.9888562 -2.9888562 1.6787429e-09 4.7319539e-08 -2.6384384e-08 -1.5898926e-08 -2.9888562 0 Loop time of 4.72961 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98884107079 -2.98885623339 -2.98885623339 Force two-norm initial, final = 0.010786 5.64669e-09 Force max component initial, final = 0.00722067 1.16496e-09 Final line search alpha, max atom move = 0.5 5.82481e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5866 | 4.5866 | 4.5866 | 0.0 | 96.98 Neigh | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 0.09 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.1023 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 1388684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388684 -2.9886639 -2.9886639 0.74255501 4.0806796 -3.6208924 1.7678778 -2.9886639 0 1388700 -2.9886661 -2.9886661 0.3550638 0.31945055 0.35161345 0.39412741 -2.9886661 0 1388800 -2.9886662 -2.9886662 -0.011114811 0.00052699287 -0.0098589595 -0.024012465 -2.9886662 0 1388896 -2.9886662 -2.9886662 0.00072383734 0.00085894047 0.0018176539 -0.00050508232 -2.9886662 0 Loop time of 1.44288 on 1 procs for 212 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98866388626 -2.98866623404 -2.98866623404 Force two-norm initial, final = 0.00788985 2.85171e-06 Force max component initial, final = 0.0055929 2.49176e-06 Final line search alpha, max atom move = 1 2.49176e-06 Iterations, force evaluations = 212 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 0.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Other | | 0.0313 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388896 -2.987626 -2.987626 3.7593431 3.7853193 -2.8410365 10.333746 -2.987626 0 1388900 -2.9876376 -2.9876376 -6.9041316 -11.507022 -12.306888 3.1015154 -2.9876376 0 1389000 -2.9876751 -2.9876751 0.0064910538 -0.26857045 0.12602116 0.16202245 -2.9876751 0 1389100 -2.9876756 -2.9876756 -0.001347583 0.032359174 -0.013976704 -0.022425218 -2.9876756 0 1389200 -2.9876756 -2.9876756 -0.016118085 -0.056095815 -0.0057600021 0.013501562 -2.9876756 0 1389300 -2.9876756 -2.9876756 0.000590341 -0.00028991791 0.0036978333 -0.0016368924 -2.9876756 0 1389400 -2.9876756 -2.9876756 2.489656e-05 0.00011401229 0.00016024197 -0.00019956458 -2.9876756 0 1389500 -2.9876756 -2.9876756 -3.2066453e-05 0.00014957524 4.055894e-06 -0.00024983049 -2.9876756 0 1389600 -2.9876756 -2.9876756 2.6106066e-06 0.00012940527 -5.6785853e-06 -0.00011589487 -2.9876756 0 1389602 -2.9876756 -2.9876756 -1.6374447e-08 -3.8054124e-07 4.2522511e-08 2.8889538e-07 -2.9876756 0 Loop time of 4.67629 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98762600608 -2.98767561298 -2.98767561298 Force two-norm initial, final = 0.0160856 2.25194e-08 Force max component initial, final = 0.0141639 3.89633e-09 Final line search alpha, max atom move = 0.5 1.94816e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5345 | 4.5345 | 4.5345 | 0.0 | 96.97 Neigh | 0.0043633 | 0.0043633 | 0.0043633 | 0.0 | 0.09 Comm | 0.035301 | 0.035301 | 0.035301 | 0.0 | 0.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.02 Other | | 0.1013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389602 -2.9858634 -2.9858634 6.6662215 3.1777498 -1.8561523 18.677067 -2.9858634 0 1389700 -2.98601 -2.98601 0.0856817 -0.0024234788 -0.12239528 0.38186386 -2.98601 0 1389800 -2.9860121 -2.9860121 -0.056243584 -0.068396971 0.001975582 -0.10230936 -2.9860121 0 1389900 -2.9860122 -2.9860122 0.020154287 0.043826553 -0.0023589264 0.018995234 -2.9860122 0 1390000 -2.9860122 -2.9860122 0.00095590811 0.00055815788 -0.0016125964 0.0039221628 -2.9860122 0 1390100 -2.9860122 -2.9860122 -0.00016104782 -0.00025136743 -0.0006829337 0.00045115766 -2.9860122 0 1390200 -2.9860122 -2.9860122 -0.00015369022 -0.00015248454 -0.00024553386 -6.3052253e-05 -2.9860122 0 1390300 -2.9860122 -2.9860122 -6.7817927e-06 -2.3457964e-06 -3.9122086e-06 -1.4087373e-05 -2.9860122 0 1390400 -2.9860122 -2.9860122 -1.4947502e-06 9.6603135e-08 -5.9843675e-06 1.4035138e-06 -2.9860122 0 1390500 -2.9860122 -2.9860122 5.3246465e-07 -9.2740496e-07 8.5315096e-07 1.6716479e-06 -2.9860122 0 1390530 -2.9860122 -2.9860122 -4.4137756e-07 -3.2209295e-06 -2.0057122e-06 3.902509e-06 -2.9860122 0 Loop time of 6.26152 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 = -2.98586339129 -2.98601217656 -2.98601217656 Force two-norm initial, final = 0.0270469 8.15654e-09 Force max component initial, final = 0.0256051 5.34964e-09 Final line search alpha, max atom move = 1 5.34964e-09 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0698 | 6.0698 | 6.0698 | 0.0 | 96.94 Neigh | 0.0077319 | 0.0077319 | 0.0077319 | 0.0 | 0.12 Comm | 0.047143 | 0.047143 | 0.047143 | 0.0 | 0.75 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.02 Other | | 0.1357 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 1390530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390530 -2.983695 -2.983695 8.370467 2.000231 -1.0349904 24.14616 -2.983695 0 1390600 -2.9839333 -2.9839333 0.0095285031 1.263286 -0.63032076 -0.60437969 -2.9839333 0 1390700 -2.9839353 -2.9839353 0.038138341 0.089913405 0.051348996 -0.026847379 -2.9839353 0 1390800 -2.9839355 -2.9839355 -0.019741323 -0.027052875 -0.010571597 -0.021599498 -2.9839355 0 1390900 -2.9839355 -2.9839355 0.039936919 0.0084435443 0.03930457 0.072062642 -2.9839355 0 1391000 -2.9839355 -2.9839355 -0.00078270859 0.00099959343 -0.00062203883 -0.0027256804 -2.9839355 0 1391100 -2.9839355 -2.9839355 8.9312081e-05 -0.00042918211 5.750591e-05 0.00063961244 -2.9839355 0 1391200 -2.9839355 -2.9839355 0.00017970676 0.00099432111 0.00026160765 -0.00071680848 -2.9839355 0 1391300 -2.9839355 -2.9839355 -1.3583305e-05 -4.1285239e-07 -2.3178232e-05 -1.7158829e-05 -2.9839355 0 1391400 -2.9839355 -2.9839355 4.3847553e-10 9.7414827e-09 -1.5282743e-08 6.8566871e-09 -2.9839355 0 1391402 -2.9839355 -2.9839355 -1.2087749e-08 -3.5799673e-09 -2.7338019e-08 -5.3452597e-09 -2.9839355 0 Loop time of 5.81608 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98369501552 -2.98393550742 -2.98393550742 Force two-norm initial, final = 0.0345068 3.88538e-10 Force max component initial, final = 0.0331157 7.43453e-11 Final line search alpha, max atom move = 0.5 3.71727e-11 Iterations, force evaluations = 872 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6379 | 5.6379 | 5.6379 | 0.0 | 96.94 Neigh | 0.0063877 | 0.0063877 | 0.0063877 | 0.0 | 0.11 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 0.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.1267 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391402 -2.9814253 -2.9814253 9.2368014 1.0719859 -0.36765056 27.006069 -2.9814253 0 1391500 -2.9817112 -2.9817112 -0.080756842 0.060861621 -0.0054202337 -0.29771191 -2.9817112 0 1391600 -2.9817131 -2.9817131 0.091934628 0.071545147 0.088798441 0.1154603 -2.9817131 0 1391700 -2.9817133 -2.9817133 0.0089706522 0.0044512941 -0.0059281589 0.028388822 -2.9817133 0 1391800 -2.9817134 -2.9817134 0.008151069 0.01376927 0.017532122 -0.0068481844 -2.9817134 0 1391900 -2.9817134 -2.9817134 0.00064336627 -0.00019258013 0.0006690796 0.0014535993 -2.9817134 0 1392000 -2.9817134 -2.9817134 0.00046282424 0.0022474718 -0.00037723712 -0.00048176193 -2.9817134 0 1392100 -2.9817134 -2.9817134 -4.9953491e-05 -6.5645898e-05 -2.7430999e-05 -5.6783576e-05 -2.9817134 0 1392107 -2.9817134 -2.9817134 3.655802e-06 -5.5202137e-05 -2.8040973e-06 6.897364e-05 -2.9817134 0 Loop time of 4.63604 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98142528505 -2.98171335869 -2.98171335869 Force two-norm initial, final = 0.0384404 1.29609e-07 Force max component initial, final = 0.0370562 9.46344e-08 Final line search alpha, max atom move = 0.5 4.73172e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.49 | 4.49 | 4.49 | 0.0 | 96.85 Neigh | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 0.21 Comm | 0.035257 | 0.035257 | 0.035257 | 0.0 | 0.76 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.1002 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392107 -2.9792565 -2.9792565 8.9790653 -0.15195343 -0.018828473 27.107978 -2.9792565 0 1392200 -2.9795417 -2.9795417 -0.06709847 0.093601454 -0.23178537 -0.063111498 -2.9795417 0 1392300 -2.9795422 -2.9795422 0.026209657 0.0028798048 0.030201141 0.045548025 -2.9795422 0 1392400 -2.9795422 -2.9795422 0.01341539 0.055361659 -0.00090052391 -0.014214965 -2.9795422 0 1392500 -2.9795422 -2.9795422 -0.011272689 -0.010443751 -0.010395035 -0.01297928 -2.9795422 0 1392600 -2.9795422 -2.9795422 0.00037672556 0.00061657963 0.00065228494 -0.00013868789 -2.9795422 0 1392700 -2.9795422 -2.9795422 3.6524808e-06 -1.7769419e-05 -2.0812972e-05 4.9539833e-05 -2.9795422 0 1392766 -2.9795422 -2.9795422 1.8330221e-06 2.7209732e-06 2.8381273e-06 -6.0034128e-08 -2.9795422 0 Loop time of 4.44213 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 = -2.97925653811 -2.97954224664 -2.97954224664 Force two-norm initial, final = 0.0385414 5.96798e-09 Force max component initial, final = 0.0372168 3.8985e-09 Final line search alpha, max atom move = 1 3.8985e-09 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3035 | 4.3035 | 4.3035 | 0.0 | 96.88 Neigh | 0.0070834 | 0.0070834 | 0.0070834 | 0.0 | 0.16 Comm | 0.033487 | 0.033487 | 0.033487 | 0.0 | 0.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02 Other | | 0.09722 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392766 -2.9772887 -2.9772887 8.374355 -0.68826341 0.18027442 25.631054 -2.9772887 0 1392800 -2.9775304 -2.9775304 -1.8044211 -3.7337762 -2.5414553 0.86196821 -2.9775304 0 1392900 -2.9775407 -2.9775407 0.14200039 0.04619855 0.15132974 0.22847288 -2.9775407 0 1393000 -2.9775409 -2.9775409 0.067406685 0.077966113 -0.047324755 0.1715787 -2.9775409 0 1393100 -2.9775409 -2.9775409 0.0028895863 -0.018836222 0.0029437067 0.024561274 -2.9775409 0 1393200 -2.977541 -2.977541 0.0077529084 0.0065645548 0.0098148324 0.0068793381 -2.977541 0 1393300 -2.977541 -2.977541 -0.00084805666 0.00018325508 -0.0025526966 -0.00017472846 -2.977541 0 1393400 -2.977541 -2.977541 3.6939761e-05 5.9592167e-05 2.0863271e-05 3.0363847e-05 -2.977541 0 1393473 -2.977541 -2.977541 -1.4552666e-09 -9.9543684e-09 -4.0992097e-08 4.6580666e-08 -2.977541 0 Loop time of 4.63268 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97728874362 -2.97754096078 -2.97754096078 Force two-norm initial, final = 0.0364351 4.53558e-09 Force max component initial, final = 0.0352093 9.72386e-10 Final line search alpha, max atom move = 0.5 4.86193e-10 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4919 | 4.4919 | 4.4919 | 0.0 | 96.96 Neigh | 0.0066435 | 0.0066435 | 0.0066435 | 0.0 | 0.14 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 0.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.0991 | | | 2.14 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: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using '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) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393473 -2.9755637 -2.9755637 7.5368395 -0.85037316 0.25530409 23.205588 -2.9755637 0 1393500 -2.9757552 -2.9757552 0.74192335 1.2480437 0.83340623 0.14432009 -2.9757552 0 1393600 -2.9757664 -2.9757664 0.16402683 0.22389867 -0.11856845 0.38675027 -2.9757664 0 1393700 -2.9757678 -2.9757678 0.054088497 0.19322349 0.070280286 -0.10123828 -2.9757678 0 1393800 -2.9757685 -2.9757685 -0.093318334 -0.056481088 -0.10806034 -0.11541357 -2.9757685 0 1393900 -2.9757687 -2.9757687 0.00083650092 -0.00049440383 0.00023139123 0.0027725154 -2.9757687 0 1393937 -2.9757687 -2.9757687 -6.9613058e-06 0.0001283934 0.00024688308 -0.0003961604 -2.9757687 0 Loop time of 3.06056 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97556372032 -2.97576874309 -2.97576874309 Force two-norm initial, final = 0.0329809 8.77204e-07 Force max component initial, final = 0.0318952 5.44496e-07 Final line search alpha, max atom move = 0.5 2.72248e-07 Iterations, force evaluations = 464 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9617 | 2.9617 | 2.9617 | 0.0 | 96.77 Neigh | 0.0079508 | 0.0079508 | 0.0079508 | 0.0 | 0.26 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 0.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.02 Other | | 0.06676 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393937 -2.9740887 -2.9740887 6.4590299 -1.1373326 0.35617711 20.158245 -2.9740887 0 1394000 -2.974239 -2.974239 -1.5594399 -2.1705629 -0.66159175 -1.8461651 -2.974239 0 1394100 -2.9742445 -2.9742445 -0.16284023 -0.10334175 0.078621688 -0.46380063 -2.9742445 0 1394200 -2.9742447 -2.9742447 0.011146832 0.040219038 0.0011148205 -0.0078933641 -2.9742447 0 1394300 -2.9742447 -2.9742447 -0.049231697 -0.021783519 -0.083182537 -0.042729036 -2.9742447 0 1394400 -2.9742448 -2.9742448 0.00045373052 -0.0013995022 0.00046394065 0.0022967531 -2.9742448 0 1394500 -2.9742448 -2.9742448 0.0003045324 0.00039601374 0.00042647985 9.1103607e-05 -2.9742448 0 1394600 -2.9742448 -2.9742448 -5.8334183e-05 -3.1963602e-05 -7.467894e-05 -6.8360007e-05 -2.9742448 0 1394700 -2.9742448 -2.9742448 -3.6849036e-07 -1.6759831e-06 -7.2344346e-07 1.2939555e-06 -2.9742448 0 1394800 -2.9742448 -2.9742448 -1.0830899e-06 -1.6146278e-06 -8.013577e-07 -8.3328413e-07 -2.9742448 0 1394900 -2.9742448 -2.9742448 -1.2975413e-07 -1.5281032e-07 -2.2321936e-08 -2.1413014e-07 -2.9742448 0 1394971 -2.9742448 -2.9742448 -4.5425476e-08 -2.4256355e-08 -6.6542146e-08 -4.5477925e-08 -2.9742448 0 Loop time of 6.9561 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97408871469 -2.97424475276 -2.97424475276 Force two-norm initial, final = 0.0286735 1.16496e-10 Force max component initial, final = 0.027721 9.1544e-11 Final line search alpha, max atom move = 1 9.1544e-11 Iterations, force evaluations = 1034 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7452 | 6.7452 | 6.7452 | 0.0 | 96.97 Neigh | 0.006228 | 0.006228 | 0.006228 | 0.0 | 0.09 Comm | 0.052265 | 0.052265 | 0.052265 | 0.0 | 0.75 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.02 Other | | 0.1511 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394971 -2.9728583 -2.9728583 5.3418995 -1.2529904 0.30205993 16.976629 -2.9728583 0 1395000 -2.9729615 -2.9729615 -0.13279016 0.31797287 0.22183693 -0.93818029 -2.9729615 0 1395100 -2.97297 -2.97297 0.11965369 0.18449312 0.082195401 0.092272557 -2.97297 0 1395200 -2.97297 -2.97297 -0.0038329198 0.017674876 -0.0017756429 -0.027397992 -2.97297 0 1395300 -2.97297 -2.97297 -0.0012062131 -0.00086844467 -0.0015227619 -0.0012274328 -2.97297 0 1395400 -2.97297 -2.97297 -0.0012338019 -0.0030415863 -0.00059293856 -6.6880808e-05 -2.97297 0 1395500 -2.97297 -2.97297 3.5557268e-05 7.9779144e-05 1.7946413e-05 8.9462485e-06 -2.97297 0 1395600 -2.97297 -2.97297 1.2609263e-06 -1.0472987e-05 7.1878871e-06 7.067879e-06 -2.97297 0 1395700 -2.97297 -2.97297 -9.9432574e-09 -1.7818144e-07 -3.824946e-07 5.3084627e-07 -2.97297 0 1395800 -2.97297 -2.97297 -1.409001e-08 4.9148459e-08 7.6055084e-08 -1.6747357e-07 -2.97297 0 1395852 -2.97297 -2.97297 -1.7375203e-09 -2.2268102e-09 -2.0436754e-09 -9.4207518e-10 -2.97297 0 Loop time of 5.72498 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97285832453 -2.97297001383 -2.97297001383 Force two-norm initial, final = 0.0241689 5.18792e-12 Force max component initial, final = 0.0233565 3.065e-12 Final line search alpha, max atom move = 1 3.065e-12 Iterations, force evaluations = 881 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5514 | 5.5514 | 5.5514 | 0.0 | 96.97 Neigh | 0.0052981 | 0.0052981 | 0.0052981 | 0.0 | 0.09 Comm | 0.0433 | 0.0433 | 0.0433 | 0.0 | 0.76 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.02 Other | | 0.1239 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395852 -2.9718638 -2.9718638 4.3377905 -1.0801989 0.26778063 13.82579 -2.9718638 0 1395900 -2.9719363 -2.9719363 0.38406364 0.61314096 -0.84152382 1.3805738 -2.9719363 0 1396000 -2.9719386 -2.9719386 0.0075928743 -0.0014213554 -0.00022719955 0.024427178 -2.9719386 0 1396100 -2.9719386 -2.9719386 0.007257894 0.00719309 -0.0042913082 0.0188719 -2.9719386 0 1396200 -2.9719386 -2.9719386 0.00092945774 -0.0011350864 -0.00024120783 0.0041646674 -2.9719386 0 1396300 -2.9719386 -2.9719386 9.0618246e-07 -1.0273453e-05 1.3798894e-05 -8.0689433e-07 -2.9719386 0 1396400 -2.9719386 -2.9719386 -1.0244242e-05 1.1270684e-05 -5.1221226e-05 9.2178172e-06 -2.9719386 0 1396458 -2.9719386 -2.9719386 -1.417557e-06 -2.2370836e-06 -5.6951914e-07 -1.4460683e-06 -2.9719386 0 Loop time of 4.06666 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97186379447 -2.97193858502 -2.97193858502 Force two-norm initial, final = 0.0196846 4.3869e-09 Force max component initial, final = 0.019029 3.08011e-09 Final line search alpha, max atom move = 1 3.08011e-09 Iterations, force evaluations = 606 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.941 | 3.941 | 3.941 | 0.0 | 96.91 Neigh | 0.006048 | 0.006048 | 0.006048 | 0.0 | 0.15 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 0.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.02 Other | | 0.0882 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396458 -2.9710943 -2.9710943 3.3392463 -0.86502091 0.17473644 10.708023 -2.9710943 0 1396500 -2.9711381 -2.9711381 0.029541518 -0.055616128 0.1508168 -0.0065761208 -2.9711381 0 1396600 -2.9711398 -2.9711398 0.010061195 0.018416025 -0.011178842 0.022946402 -2.9711398 0 1396700 -2.9711398 -2.9711398 -0.00030583139 -0.0014841288 0.0044503304 -0.0038836958 -2.9711398 0 1396800 -2.9711398 -2.9711398 -0.0021498316 -0.0028019519 -0.0031024071 -0.00054513582 -2.9711398 0 1396900 -2.9711398 -2.9711398 -0.00020999589 -0.0001836656 -0.00021118103 -0.00023514104 -2.9711398 0 1397000 -2.9711398 -2.9711398 -0.00039460579 -0.00030402834 -0.00018485442 -0.00069493461 -2.9711398 0 1397100 -2.9711398 -2.9711398 -1.7290353e-05 2.605303e-05 2.342477e-06 -8.0266566e-05 -2.9711398 0 1397164 -2.9711398 -2.9711398 -1.7190777e-09 -9.5887535e-09 9.6983828e-09 -5.2668625e-09 -2.9711398 0 Loop time of 4.61665 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97109434262 -2.97113979201 -2.97113979201 Force two-norm initial, final = 0.0152455 1.3114e-09 Force max component initial, final = 0.0147428 3.81926e-10 Final line search alpha, max atom move = 0.5 1.90963e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.476 | 4.476 | 4.476 | 0.0 | 96.95 Neigh | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 0.08 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.01 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397164 -2.9705426 -2.9705426 2.2741137 -0.85813147 0.13090683 7.5495658 -2.9705426 0 1397200 -2.9705635 -2.9705635 -0.39615942 -0.31258952 -0.08637835 -0.78951038 -2.9705635 0 1397300 -2.9705657 -2.9705657 0.14331902 0.14252655 0.25181854 0.035611969 -2.9705657 0 1397400 -2.970566 -2.970566 0.017204017 -0.0004706449 0.037653147 0.014429548 -2.970566 0 1397500 -2.970566 -2.970566 0.020870912 0.0030562693 0.044859652 0.014696815 -2.970566 0 1397600 -2.970566 -2.970566 0.0052189065 0.0072769478 0.0096338816 -0.0012541099 -2.970566 0 1397700 -2.970566 -2.970566 1.5556532e-05 -0.0001218452 -0.00025800679 0.00042652158 -2.970566 0 1397800 -2.970566 -2.970566 -4.3524329e-06 -2.1222822e-06 -1.5810829e-06 -9.3539336e-06 -2.970566 0 1397870 -2.970566 -2.970566 -9.8914431e-10 7.390872e-09 -7.6523255e-09 -2.7059795e-09 -2.970566 0 Loop time of 4.74849 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97054258758 -2.97056598216 -2.97056598216 Force two-norm initial, final = 0.010789 7.99717e-10 Force max component initial, final = 0.0103969 1.62993e-10 Final line search alpha, max atom move = 0.5 8.14966e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6065 | 4.6065 | 4.6065 | 0.0 | 97.01 Neigh | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.04 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.75 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.02 Other | | 0.1037 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 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 : 1397870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397870 -2.9701995 -2.9701995 1.50828 -0.3647379 0.10543136 4.7841467 -2.9701995 0 1397900 -2.9702082 -2.9702082 -0.10903934 -0.12212478 -0.11035143 -0.094641817 -2.9702082 0 1398000 -2.9702088 -2.9702088 -0.039330728 -0.050222213 -0.032163149 -0.035606822 -2.9702088 0 1398100 -2.9702089 -2.9702089 0.0068020111 0.0049673132 0.0096240223 0.0058146977 -2.9702089 0 1398200 -2.9702089 -2.9702089 -0.0056888364 -0.0036024263 -0.0093445157 -0.0041195672 -2.9702089 0 1398300 -2.9702089 -2.9702089 -8.0735719e-05 -2.8937589e-05 -0.00012290386 -9.0365706e-05 -2.9702089 0 1398400 -2.9702089 -2.9702089 -0.000130513 -0.00027457078 3.5926787e-05 -0.000152895 -2.9702089 0 1398445 -2.9702089 -2.9702089 1.1531197e-05 3.1423199e-06 1.5925192e-05 1.5526078e-05 -2.9702089 0 Loop time of 3.75518 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 = -2.97019953753 -2.97020885213 -2.97020885213 Force two-norm initial, final = 0.00680718 4.98376e-08 Force max component initial, final = 0.00658973 2.1938e-08 Final line search alpha, max atom move = 1 2.1938e-08 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6443 | 3.6443 | 3.6443 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 0.76 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.02 Other | | 0.08174 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398445 -2.9700624 -2.9700624 0.66701607 -0.071568694 0.064299705 2.0083172 -2.9700624 0 1398500 -2.9700639 -2.9700639 0.071342405 0.084509835 0.18745932 -0.057941935 -2.9700639 0 1398600 -2.970064 -2.970064 0.012678633 0.010507948 0.006946401 0.02058155 -2.970064 0 1398700 -2.970064 -2.970064 -2.9587461e-06 -0.0001233051 -0.00063053052 0.00074495938 -2.970064 0 1398800 -2.970064 -2.970064 1.8383526e-08 1.9391352e-06 -3.228417e-06 1.3444324e-06 -2.970064 0 Loop time of 2.36765 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9700623548 -2.97006395847 -2.97006395847 Force two-norm initial, final = 0.00284778 5.93248e-08 Force max component initial, final = 0.00276662 1.02156e-08 Final line search alpha, max atom move = 0.5 5.10782e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2994 | 2.2994 | 2.2994 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017156 | 0.017156 | 0.017156 | 0.0 | 0.72 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Other | | 0.05071 | | | 2.14 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: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398800 -2.9701278 -2.9701278 -0.30807158 0.0064030428 -0.03131963 -0.89929815 -2.9701278 0 1398900 -2.9701281 -2.9701281 -0.015620673 0.011992816 -0.0053368554 -0.05351798 -2.9701281 0 1399000 -2.9701281 -2.9701281 0.014563893 0.01361374 0.022455145 0.0076227942 -2.9701281 0 1399100 -2.9701281 -2.9701281 0.00034129714 -0.00090163991 -0.0023474104 0.0042729417 -2.9701281 0 1399200 -2.9701281 -2.9701281 0.00035932177 0.00073442429 0.00075998583 -0.00041644483 -2.9701281 0 1399300 -2.9701281 -2.9701281 -3.8824859e-05 -6.6645346e-05 -7.1587414e-05 2.1758182e-05 -2.9701281 0 1399400 -2.9701281 -2.9701281 5.3798662e-05 6.9455234e-05 7.3614938e-05 1.8325813e-05 -2.9701281 0 1399500 -2.9701281 -2.9701281 -3.791095e-05 -3.3056288e-05 -3.3427129e-05 -4.7249433e-05 -2.9701281 0 1399513 -2.9701281 -2.9701281 -1.6981901e-06 -1.5051376e-06 -2.8157235e-06 -7.7370926e-07 -2.9701281 0 Loop time of 4.6992 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97012784085 -2.97012814416 -2.97012814416 Force two-norm initial, final = 0.00127087 7.39945e-09 Force max component initial, final = 0.00123892 3.879e-09 Final line search alpha, max atom move = 0.5 1.9395e-09 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035119 | 0.035119 | 0.035119 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.02 Other | | 0.1025 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399513 -2.9703961 -2.9703961 -1.0077947 0.37090427 0.042783227 -3.4370717 -2.9703961 0 1399600 -2.9704013 -2.9704013 -0.0081769076 -0.012873655 -0.0071406676 -0.0045164005 -2.9704013 0 1399700 -2.9704013 -2.9704013 -0.0045527349 -0.0036939748 -0.0036544042 -0.0063098256 -2.9704013 0 1399800 -2.9704013 -2.9704013 0.0029721228 0.0017580583 0.0018109421 0.0053473682 -2.9704013 0 1399871 -2.9704013 -2.9704013 1.1919616e-07 9.3775878e-06 -6.3931117e-06 -2.6268876e-06 -2.9704013 0 Loop time of 2.42774 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97039610691 -2.97040126696 -2.97040126696 Force two-norm initial, final = 0.00490678 1.32728e-07 Force max component initial, final = 0.00473498 2.54341e-08 Final line search alpha, max atom move = 0.5 1.27171e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.356 | 2.356 | 2.356 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 0.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.01 Other | | 0.05322 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399871 -2.9708717 -2.9708717 -1.8955713 0.53974638 -0.12461176 -6.1018485 -2.9708717 0 1399900 -2.9708867 -2.9708867 0.034655347 0.021467687 0.11852504 -0.03602669 -2.9708867 0 1400000 -2.970888 -2.970888 -0.013927531 -0.0044391625 -0.015365667 -0.021977765 -2.970888 0 1400100 -2.970888 -2.970888 -0.0018241874 0.0082254093 -0.0033890507 -0.010308921 -2.970888 0 1400200 -2.9708881 -2.9708881 0.0019882541 0.010183253 -0.0020927458 -0.002125745 -2.9708881 0 1400300 -2.9708881 -2.9708881 0.00038182671 0.00031676452 0.00014832769 0.00068038793 -2.9708881 0 1400305 -2.9708881 -2.9708881 -0.00012933481 9.3882772e-05 -0.00014035706 -0.00034153014 -2.9708881 0 Loop time of 2.86498 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97087167868 -2.97088805234 -2.97088805234 Force two-norm initial, final = 0.0086917 5.28477e-07 Force max component initial, final = 0.00840529 4.70456e-07 Final line search alpha, max atom move = 1 4.70456e-07 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7784 | 2.7784 | 2.7784 | 0.0 | 96.98 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.07 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.02 Other | | 0.06218 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 1400305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400305 -2.9715603 -2.9715603 -2.7214796 0.67879149 -0.17299888 -8.6702315 -2.9715603 0 1400400 -2.9715938 -2.9715938 0.16580101 0.4794264 0.30240496 -0.28442832 -2.9715938 0 1400500 -2.971594 -2.971594 0.005413583 -0.024129347 0.010478886 0.02989121 -2.971594 0 1400600 -2.971594 -2.971594 -0.0085664069 -0.0054521633 -0.0099655648 -0.010281493 -2.971594 0 1400700 -2.971594 -2.971594 -0.0018089558 -0.0041057167 -0.0011295921 -0.00019155872 -2.971594 0 1400800 -2.971594 -2.971594 -0.00011101271 2.4896357e-05 -0.00040834237 5.0407869e-05 -2.971594 0 1400900 -2.971594 -2.971594 -3.7015981e-05 -0.00012523752 5.5680924e-05 -4.149135e-05 -2.971594 0 1400939 -2.971594 -2.971594 4.9404505e-06 4.4870447e-06 -6.2453165e-06 1.6579623e-05 -2.971594 0 Loop time of 4.12787 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97156026191 -2.9715940055 -2.9715940055 Force two-norm initial, final = 0.0123413 2.67463e-08 Force max component initial, final = 0.0119413 2.28346e-08 Final line search alpha, max atom move = 1 2.28346e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0035 | 4.0035 | 4.0035 | 0.0 | 96.99 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.05 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 0.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.02 Other | | 0.09033 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 1400939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400939 -2.9724722 -2.9724722 -3.4563206 0.93129502 -0.19669269 -11.103564 -2.9724722 0 1401000 -2.9725284 -2.9725284 0.14025971 -0.45862585 0.58976212 0.28964287 -2.9725284 0 1401100 -2.9725292 -2.9725292 0.014309844 0.00679387 0.011493451 0.024642212 -2.9725292 0 1401200 -2.9725292 -2.9725292 -0.012182401 -0.026307868 -0.065213859 0.054974525 -2.9725292 0 1401300 -2.9725293 -2.9725293 4.2321179e-05 0.00022774681 8.5825726e-05 -0.000186609 -2.9725293 0 1401400 -2.9725293 -2.9725293 -0.0022170098 -0.00051868234 -0.0017414714 -0.0043908756 -2.9725293 0 1401500 -2.9725293 -2.9725293 -0.00023143956 0.0025995241 0.00086506316 -0.0041589059 -2.9725293 0 1401600 -2.9725293 -2.9725293 0.0009213014 0.0018228199 0.0016600139 -0.00071892966 -2.9725293 0 1401700 -2.9725293 -2.9725293 -7.3010473e-05 -0.00010982324 -0.00010625726 -2.9509212e-06 -2.9725293 0 1401800 -2.9725293 -2.9725293 -1.1870266e-06 1.4985498e-06 4.4596559e-06 -9.5192855e-06 -2.9725293 0 1401894 -2.9725293 -2.9725293 1.8439317e-07 -2.7257426e-07 -3.1225104e-07 1.1380048e-06 -2.9725293 0 Loop time of 6.25501 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97247221626 -2.97252926922 -2.97252926922 Force two-norm initial, final = 0.0158184 1.67181e-09 Force max component initial, final = 0.0152891 1.56698e-09 Final line search alpha, max atom move = 1 1.56698e-09 Iterations, force evaluations = 955 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0679 | 6.0679 | 6.0679 | 0.0 | 97.01 Neigh | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 0.04 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 0.75 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.02 Other | | 0.1365 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 1401894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401894 -2.9736162 -2.9736162 -4.3498182 0.92739335 -0.3121201 -13.664728 -2.9736162 0 1401900 -2.9736749 -2.9736749 -0.35524262 -0.39912042 -0.81769066 0.15108321 -2.9736749 0 1402000 -2.9737029 -2.9737029 0.16082987 0.28920463 -0.10588962 0.29917458 -2.9737029 0 1402100 -2.9737036 -2.9737036 0.046814309 0.075846943 -0.015553675 0.080149657 -2.9737036 0 1402200 -2.9737036 -2.9737036 0.083026881 0.1228308 0.0086274084 0.11762243 -2.9737036 0 1402300 -2.9737036 -2.9737036 1.0754243e-05 -0.0045179396 0.002162589 0.0023876134 -2.9737036 0 1402400 -2.9737036 -2.9737036 2.1404241e-05 0.00022712362 -0.00028573942 0.00012282852 -2.9737036 0 1402500 -2.9737036 -2.9737036 6.7034138e-05 1.0650499e-05 -5.4868919e-05 0.00024532083 -2.9737036 0 1402598 -2.9737036 -2.9737036 -9.1656912e-07 3.4600482e-06 -3.4316203e-06 -2.7781353e-06 -2.9737036 0 Loop time of 4.6942 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97361623025 -2.97370359657 -2.97370359657 Force two-norm initial, final = 0.0194406 1.15903e-08 Force max component initial, final = 0.0188101 4.76094e-09 Final line search alpha, max atom move = 0.5 2.38047e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5541 | 4.5541 | 4.5541 | 0.0 | 97.02 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.04 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 0.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1402598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402598 -2.9750027 -2.9750027 -5.107197 0.9550567 -0.27722645 -15.999421 -2.9750027 0 1402600 -2.9750094 -2.9750094 -2.0009998 -2.9115392 -2.8389677 -0.25249242 -2.9750094 0 1402700 -2.9751253 -2.9751253 -0.10986643 -0.1965852 -0.081210006 -0.051804097 -2.9751253 0 1402800 -2.9751254 -2.9751254 0.043515462 0.060241399 0.044158261 0.026146726 -2.9751254 0 1402900 -2.9751254 -2.9751254 -0.0027639463 -0.0098435878 0.00075123229 0.00080051651 -2.9751254 0 1402984 -2.9751254 -2.9751254 -2.2906031e-05 -0.00025552525 -2.8215121e-05 0.00021502227 -2.9751254 0 Loop time of 2.56987 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97500268848 -2.97512542336 -2.97512542336 Force two-norm initial, final = 0.0227545 5.31019e-07 Force max component initial, final = 0.0220157 3.51439e-07 Final line search alpha, max atom move = 0.5 1.75719e-07 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4919 | 2.4919 | 2.4919 | 0.0 | 96.96 Neigh | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.08 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 0.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.02 Other | | 0.05592 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 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 : 1402984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402984 -2.9766346 -2.9766346 -5.8685723 0.84880616 -0.27141236 -18.183111 -2.9766346 0 1403000 -2.9767724 -2.9767724 -5.2343966 -7.4015649 -2.5182777 -5.7833472 -2.9767724 0 1403100 -2.9767934 -2.9767934 0.48495863 -0.22136352 0.33023331 1.3460061 -2.9767934 0 1403200 -2.9767962 -2.9767962 0.024332074 0.19525427 -0.2238857 0.10162765 -2.9767962 0 1403300 -2.9767967 -2.9767967 -0.01648798 0.093261161 -0.06578694 -0.076938161 -2.9767967 0 1403400 -2.9767968 -2.9767968 0.0030652611 0.0024903816 0.0079256918 -0.0012202901 -2.9767968 0 1403500 -2.9767968 -2.9767968 -0.0016570796 -0.011144864 0.00042191171 0.0057517133 -2.9767968 0 1403600 -2.9767968 -2.9767968 -0.00052661064 -0.00054184812 0.00097923584 -0.0020172196 -2.9767968 0 1403700 -2.9767968 -2.9767968 1.3564499e-05 1.7334618e-05 3.2615632e-05 -9.2567513e-06 -2.9767968 0 1403800 -2.9767968 -2.9767968 3.4122816e-05 2.9590142e-05 4.4530194e-05 2.8248112e-05 -2.9767968 0 1403900 -2.9767968 -2.9767968 8.3957995e-07 8.022999e-07 3.2865249e-07 1.3877874e-06 -2.9767968 0 1404000 -2.9767968 -2.9767968 5.1192742e-09 -1.0416085e-08 1.3814025e-08 1.1959884e-08 -2.9767968 0 1404100 -2.9767968 -2.9767968 -3.0963659e-10 2.4466062e-10 -1.7030717e-10 -1.0032632e-09 -2.9767968 0 1404151 -2.9767968 -2.9767968 2.3552859e-10 9.9763436e-11 7.2224625e-10 -1.1542392e-10 -2.9767968 0 Loop time of 7.79706 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97663456117 -2.97679681665 -2.97679681665 Force two-norm initial, final = 0.0258486 1.07026e-12 Force max component initial, final = 0.0250096 9.92967e-13 Final line search alpha, max atom move = 1 9.92967e-13 Iterations, force evaluations = 1167 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5668 | 7.5668 | 7.5668 | 0.0 | 97.05 Neigh | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 0.06 Comm | 0.056793 | 0.056793 | 0.056793 | 0.0 | 0.73 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.02 Other | | 0.1676 | | | 2.15 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: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404151 -2.9785038 -2.9785038 -6.5560534 0.60633428 -0.22005469 -20.05444 -2.9785038 0 1404200 -2.9786922 -2.9786922 -1.2116187 -0.75927927 -1.9782263 -0.89735049 -2.9786922 0 1404300 -2.9787048 -2.9787048 -0.79268897 -1.0287763 -0.10005409 -1.2492366 -2.9787048 0 1404400 -2.9787061 -2.9787061 -0.055210998 -0.018876715 -0.041580884 -0.10517539 -2.9787061 0 1404500 -2.9787062 -2.9787062 -0.039824201 0.0020961889 -0.023192737 -0.098376054 -2.9787062 0 1404600 -2.9787062 -2.9787062 0.058724095 0.0054813085 0.12460115 0.046089828 -2.9787062 0 1404700 -2.9787062 -2.9787062 0.0078134995 0.005655901 0.009554662 0.0082299355 -2.9787062 0 1404800 -2.9787062 -2.9787062 0.00018374806 0.000618144 -0.0002305388 0.00016363898 -2.9787062 0 1404834 -2.9787062 -2.9787062 0.00078136932 0.00078195411 0.0010007309 0.0005614229 -2.9787062 0 Loop time of 4.58401 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97850384981 -2.97870620469 -2.97870620469 Force two-norm initial, final = 0.0284991 1.92116e-06 Force max component initial, final = 0.02757 1.3751e-06 Final line search alpha, max atom move = 1 1.3751e-06 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4444 | 4.4444 | 4.4444 | 0.0 | 96.96 Neigh | 0.0040941 | 0.0040941 | 0.0040941 | 0.0 | 0.09 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 0.75 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.1003 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404834 -2.9805786 -2.9805786 -7.1309207 0.20106648 -0.12726235 -21.466566 -2.9805786 0 1404900 -2.9808046 -2.9808046 0.30251539 1.2719003 -0.16862754 -0.19572656 -2.9808046 0 1405000 -2.9808119 -2.9808119 -0.088595502 -0.04737297 -0.19139118 -0.027022356 -2.9808119 0 1405100 -2.9808141 -2.9808141 -0.18888976 -0.44451117 -0.10365459 -0.018503532 -2.9808141 0 1405200 -2.9808143 -2.9808143 -0.082121802 -0.13743192 -0.033425643 -0.075507845 -2.9808143 0 1405300 -2.9808143 -2.9808143 0.0073869452 0.01099064 0.0039799229 0.0071902732 -2.9808143 0 1405400 -2.9808143 -2.9808143 0.00043519377 -0.0011911153 0.002548365 -5.1668424e-05 -2.9808143 0 1405500 -2.9808143 -2.9808143 -0.001359556 -0.0022061981 -0.00044697212 -0.0014254979 -2.9808143 0 1405596 -2.9808143 -2.9808143 -2.4189522e-05 -3.6983589e-05 1.1371723e-05 -4.6956701e-05 -2.9808143 0 Loop time of 5.09135 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98057864237 -2.98081429765 -2.98081429765 Force two-norm initial, final = 0.0304974 9.61805e-08 Force max component initial, final = 0.0294953 6.45221e-08 Final line search alpha, max atom move = 0.5 3.22611e-08 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.937 | 4.937 | 4.937 | 0.0 | 96.97 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.07 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.02 Other | | 0.111 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405596 -2.9827786 -2.9827786 -7.4570532 -0.41251481 0.045605093 -22.00425 -2.9827786 0 1405600 -2.9829391 -2.9829391 -8.3792641 -5.8104003 -3.7813205 -15.546072 -2.9829391 0 1405700 -2.9830279 -2.9830279 -0.043839292 -0.088948013 -0.29035161 0.24778175 -2.9830279 0 1405800 -2.983029 -2.983029 0.14499368 -0.028466663 0.12801357 0.33543414 -2.983029 0 1405900 -2.9830291 -2.9830291 0.016119998 0.015473888 0.026163063 0.0067230422 -2.9830291 0 1406000 -2.9830291 -2.9830291 -0.0047755494 -0.0056615018 -0.003780523 -0.0048846232 -2.9830291 0 1406100 -2.9830291 -2.9830291 -0.0010216149 0.010417666 0.0021527446 -0.015635255 -2.9830291 0 1406174 -2.9830291 -2.9830291 0.00018852327 -0.00020598994 0.00023134136 0.00054021839 -2.9830291 0 Loop time of 3.85907 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98277864753 -2.98302911392 -2.98302911392 Force two-norm initial, final = 0.0312676 8.58529e-07 Force max component initial, final = 0.0302169 7.41896e-07 Final line search alpha, max atom move = 1 7.41896e-07 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7368 | 3.7368 | 3.7368 | 0.0 | 96.83 Neigh | 0.0080793 | 0.0080793 | 0.0080793 | 0.0 | 0.21 Comm | 0.029396 | 0.029396 | 0.029396 | 0.0 | 0.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.01 Other | | 0.08414 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406174 -2.9849556 -2.9849556 -7.1226638 -1.2016943 0.59199102 -20.758288 -2.9849556 0 1406200 -2.9851687 -2.9851687 -1.2705333 -0.963827 -1.1576764 -1.6900963 -2.9851687 0 1406300 -2.9851785 -2.9851785 -0.26663794 -0.62801533 0.27312261 -0.44502108 -2.9851785 0 1406400 -2.9851818 -2.9851818 0.022264966 -0.069442353 -0.20840445 0.3446417 -2.9851818 0 1406500 -2.9851835 -2.9851835 0.21281987 0.3301009 0.20766718 0.10069154 -2.9851835 0 1406600 -2.9851846 -2.9851846 -0.032314818 -0.018176525 -0.03623551 -0.042532418 -2.9851846 0 1406700 -2.9851846 -2.9851846 -0.00016037464 0.0011376205 -0.0013830939 -0.00023565056 -2.9851846 0 1406800 -2.9851846 -2.9851846 0.00038550913 0.00021642184 0.00042900396 0.0005111016 -2.9851846 0 1406821 -2.9851846 -2.9851846 0.00079100216 0.00059604328 0.00038562473 0.0013913385 -2.9851846 0 Loop time of 4.28425 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98495562334 -2.98518458673 -2.98518458673 Force two-norm initial, final = 0.0295821 2.15588e-06 Force max component initial, final = 0.0284896 1.90971e-06 Final line search alpha, max atom move = 1 1.90971e-06 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1517 | 4.1517 | 4.1517 | 0.0 | 96.91 Neigh | 0.0059617 | 0.0059617 | 0.0059617 | 0.0 | 0.14 Comm | 0.032691 | 0.032691 | 0.032691 | 0.0 | 0.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.09309 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406821 -2.9868724 -2.9868724 -6.2183 -2.2018158 1.2372856 -17.69037 -2.9868724 0 1406900 -2.9870321 -2.9870321 0.39205893 -0.19844474 0.53973923 0.83488231 -2.9870321 0 1407000 -2.9870362 -2.9870362 0.07920828 0.03340572 0.010907457 0.19331166 -2.9870362 0 1407100 -2.9870379 -2.9870379 0.10212133 0.13039361 -0.017896497 0.19386688 -2.9870379 0 1407200 -2.9870392 -2.9870392 0.022319435 0.031653909 0.055138524 -0.019834128 -2.9870392 0 1407300 -2.9870394 -2.9870394 -0.00042756273 0.0017888017 -0.00064322678 -0.0024282631 -2.9870394 0 1407400 -2.9870394 -2.9870394 -0.0011145411 -0.00081836384 5.717936e-05 -0.0025824387 -2.9870394 0 1407500 -2.9870394 -2.9870394 -1.0873902e-05 -1.0140685e-05 -4.7362498e-06 -1.774477e-05 -2.9870394 0 1407525 -2.9870394 -2.9870394 2.6490387e-07 -2.8070998e-07 -5.9629106e-07 1.6717126e-06 -2.9870394 0 Loop time of 4.70896 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687236181 -2.98703940438 -2.98703940438 Force two-norm initial, final = 0.0254116 2.75812e-09 Force max component initial, final = 0.0242664 2.29335e-09 Final line search alpha, max atom move = 0.5 1.14667e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5686 | 4.5686 | 4.5686 | 0.0 | 97.02 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.05 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407525 -2.9882401 -2.9882401 -4.3054455 -3.0567296 2.264549 -12.124156 -2.9882401 0 1407600 -2.9883128 -2.9883128 -0.075720768 0.040372215 -0.8870472 0.61951268 -2.9883128 0 1407700 -2.9883172 -2.9883172 -0.167998 0.033808961 -0.093234434 -0.44456852 -2.9883172 0 1407800 -2.9883179 -2.9883179 0.12479029 0.098114898 0.19811716 0.078138799 -2.9883179 0 1407900 -2.988318 -2.988318 -0.0011432296 -0.0040414571 -0.0051197399 0.0057315083 -2.988318 0 1408000 -2.988318 -2.988318 0.00098686024 0.015387558 0.0043884042 -0.016815381 -2.988318 0 1408100 -2.988318 -2.988318 -0.00022159199 -0.00011769293 0.00073934223 -0.0012864253 -2.988318 0 1408200 -2.988318 -2.988318 -0.00018184278 9.8859885e-05 -0.00013554461 -0.00050884361 -2.988318 0 1408300 -2.988318 -2.988318 -1.5934268e-05 -1.0246102e-05 -2.4675663e-05 -1.288104e-05 -2.988318 0 1408337 -2.988318 -2.988318 3.9314293e-08 -3.8455895e-06 -1.1588243e-06 5.1223567e-06 -2.988318 0 Loop time of 5.39128 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98824008346 -2.98831803055 -2.98831803055 Force two-norm initial, final = 0.0180428 1.35278e-08 Force max component initial, final = 0.0166238 7.02392e-09 Final line search alpha, max atom move = 1 7.02392e-09 Iterations, force evaluations = 812 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.229 | 5.229 | 5.229 | 0.0 | 96.99 Neigh | 0.0038657 | 0.0038657 | 0.0038657 | 0.0 | 0.07 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 0.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.01 Other | | 0.1168 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408337 -2.9888114 -2.9888114 -1.8305691 -3.8082464 3.1765149 -4.8599759 -2.9888114 0 1408400 -2.9888235 -2.9888235 0.07086279 -0.31953549 0.15624689 0.37587697 -2.9888235 0 1408500 -2.988824 -2.988824 0.0077354773 0.016783304 0.010830193 -0.0044070646 -2.988824 0 1408600 -2.9888241 -2.9888241 0.00027323017 0.0028046125 -0.01030532 0.0083203985 -2.9888241 0 1408700 -2.9888241 -2.9888241 -0.00069368238 -0.0017451016 -0.002529118 0.0021931725 -2.9888241 0 1408800 -2.9888241 -2.9888241 -6.824008e-06 9.7124662e-05 0.00015055911 -0.0002681558 -2.9888241 0 1408900 -2.9888241 -2.9888241 5.2892778e-05 -8.571699e-06 -3.822383e-05 0.00020547386 -2.9888241 0 1409000 -2.9888241 -2.9888241 -3.2534408e-05 -2.8392263e-05 -1.9990489e-05 -4.9220471e-05 -2.9888241 0 1409044 -2.9888241 -2.9888241 4.4169602e-09 6.5918277e-08 -3.9358398e-08 -1.3308999e-08 -2.9888241 0 Loop time of 4.61857 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98881135887 -2.98882405484 -2.98882405484 Force two-norm initial, final = 0.00970286 9.0232e-10 Force max component initial, final = 0.00666177 1.66413e-10 Final line search alpha, max atom move = 0.5 8.32066e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4825 | 4.4825 | 4.4825 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 0.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.02 Other | | 0.1004 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409044 -2.9885565 -2.9885565 0.87634005 -4.2128807 4.0367997 2.8051011 -2.9885565 0 1409100 -2.9885612 -2.9885612 0.25056182 0.14710743 0.49727101 0.10730703 -2.9885612 0 1409200 -2.9885614 -2.9885614 -0.047177999 -0.057079444 -0.012093517 -0.072361037 -2.9885614 0 1409300 -2.9885614 -2.9885614 -0.00068946041 0.00042782469 0.0010921969 -0.0035884028 -2.9885614 0 1409400 -2.9885614 -2.9885614 0.0013062154 0.0012232467 0.0011350282 0.0015603711 -2.9885614 0 1409500 -2.9885614 -2.9885614 -4.2029526e-05 -0.00026154394 -0.00011961853 0.00025507389 -2.9885614 0 1409600 -2.9885614 -2.9885614 -7.8154847e-08 1.9358666e-07 -2.064578e-08 -4.0740542e-07 -2.9885614 0 1409700 -2.9885614 -2.9885614 1.868724e-08 9.7739724e-09 1.5603366e-08 3.0684382e-08 -2.9885614 0 1409800 -2.9885614 -2.9885614 -4.4540669e-10 -4.9632526e-10 -4.9459503e-10 -3.4529978e-10 -2.9885614 0 1409900 -2.9885614 -2.9885614 -7.3817826e-10 -5.9752545e-10 -1.0112048e-09 -6.0580456e-10 -2.9885614 0 1409909 -2.9885614 -2.9885614 -1.7055086e-10 -1.1274787e-10 -3.0017682e-10 -9.8727881e-11 -2.9885614 0 Loop time of 5.76773 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 = -2.98855653214 -2.98856143071 -2.98856143071 Force two-norm initial, final = 0.0089402 5.17203e-13 Force max component initial, final = 0.00577411 4.11368e-13 Final line search alpha, max atom move = 1 4.11368e-13 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6007 | 5.6007 | 5.6007 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 0.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.124 | | | 2.15 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: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409909 -2.9876829 -2.9876829 3.1372216 -4.1885341 4.4713835 9.1288152 -2.9876829 0 1410000 -2.9877214 -2.9877214 0.30131059 0.50907721 0.52048977 -0.12563521 -2.9877214 0 1410100 -2.9877215 -2.9877215 -0.0072747407 -0.00055246125 -0.014174877 -0.0070968841 -2.9877215 0 1410200 -2.9877215 -2.9877215 0.00031967386 0.00045197018 -0.0016271143 0.0021341657 -2.9877215 0 1410300 -2.9877215 -2.9877215 4.0915923e-05 6.854667e-05 1.4596643e-05 3.9604455e-05 -2.9877215 0 1410400 -2.9877215 -2.9877215 6.9276083e-07 4.8390451e-07 3.4751541e-07 1.2468626e-06 -2.9877215 0 1410500 -2.9877215 -2.9877215 4.6633498e-08 -5.3716158e-08 1.3138996e-07 6.222669e-08 -2.9877215 0 1410600 -2.9877215 -2.9877215 -3.2777661e-09 -2.8882408e-08 2.1676348e-08 -2.6272377e-09 -2.9877215 0 1410613 -2.9877215 -2.9877215 1.257698e-09 -7.5824923e-09 1.2615732e-08 -1.2601458e-09 -2.9877215 0 Loop time of 4.7093 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98768287946 -2.9877215484 -2.9877215484 Force two-norm initial, final = 0.0154658 3.37836e-11 Force max component initial, final = 0.0125125 1.72923e-11 Final line search alpha, max atom move = 0.5 8.64615e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5668 | 4.5668 | 4.5668 | 0.0 | 96.98 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 0.08 Comm | 0.035516 | 0.035516 | 0.035516 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410613 -2.9887281 -2.9887281 -3.6654749 -0.68149103 -0.14021237 -10.174721 -2.9887281 0 1410700 -2.9887806 -2.9887806 0.20148385 0.25379438 0.59924684 -0.24858966 -2.9887806 0 1410800 -2.9887817 -2.9887817 -0.17729073 -0.07919134 -0.17240364 -0.28027721 -2.9887817 0 1410900 -2.9887818 -2.9887818 -0.020658507 -0.034432285 -0.0032136661 -0.024329568 -2.9887818 0 1411000 -2.9887818 -2.9887818 -0.00031667764 -0.0029122777 -0.0031389963 0.0051012411 -2.9887818 0 1411100 -2.9887818 -2.9887818 5.9720549e-05 -0.00043777732 0.00069669323 -7.9754257e-05 -2.9887818 0 1411154 -2.9887818 -2.9887818 0.00010462663 0.00050354223 -0.00023396692 4.4304597e-05 -2.9887818 0 Loop time of 3.5381 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98872807504 -2.98878178812 -2.98878178812 Force two-norm initial, final = 0.0145221 9.46494e-07 Force max component initial, final = 0.0139486 6.90142e-07 Final line search alpha, max atom move = 0.5 3.45071e-07 Iterations, force evaluations = 541 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.432 | 3.432 | 3.432 | 0.0 | 97.00 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.06 Comm | 0.02669 | 0.02669 | 0.02669 | 0.0 | 0.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.02 Other | | 0.07662 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411154 -2.9876954 -2.9876954 3.791902 -4.3254526 4.9217675 10.779391 -2.9876954 0 1411200 -2.9877478 -2.9877478 0.18764679 0.67889473 0.3185542 -0.43450856 -2.9877478 0 1411300 -2.9877511 -2.9877511 -0.08727033 -0.077923714 -0.09579042 -0.088096857 -2.9877511 0 1411400 -2.9877512 -2.9877512 0.0078494347 0.0027730578 0.0017672506 0.019007996 -2.9877512 0 1411500 -2.9877512 -2.9877512 0.00028856832 0.0029301514 0.0019327489 -0.0039971953 -2.9877512 0 1411600 -2.9877512 -2.9877512 -0.00030464928 0.00019182066 0.00030466888 -0.0014104374 -2.9877512 0 1411700 -2.9877512 -2.9877512 -2.8720777e-05 4.6685957e-05 5.0099532e-05 -0.00018294782 -2.9877512 0 1411800 -2.9877512 -2.9877512 6.5197301e-06 1.1231585e-05 1.5426583e-05 -7.0989769e-06 -2.9877512 0 1411861 -2.9877512 -2.9877512 9.011849e-09 9.8258377e-09 3.583174e-09 1.3626535e-08 -2.9877512 0 Loop time of 4.668 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9876954147 -2.987751183 -2.987751183 Force two-norm initial, final = 0.0178047 4.03027e-10 Force max component initial, final = 0.0147741 1.04033e-10 Final line search alpha, max atom move = 0.5 5.20166e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5272 | 4.5272 | 4.5272 | 0.0 | 96.98 Neigh | 0.0035269 | 0.0035269 | 0.0035269 | 0.0 | 0.08 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.1012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52226 ave 52226 max 52226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52226 Ave neighs/atom = 450.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411861 -2.9865003 -2.9865003 4.561558 -3.6737713 4.5402352 12.81821 -2.9865003 0 1411900 -2.9865684 -2.9865684 -0.16217877 -0.64977082 1.4085964 -1.2453619 -2.9865684 0 1412000 -2.9865733 -2.9865733 0.44473034 0.35173601 0.31835024 0.66410477 -2.9865733 0 1412100 -2.9865735 -2.9865735 -0.050640843 -0.025750118 -0.043725197 -0.082447214 -2.9865735 0 1412200 -2.9865735 -2.9865735 -0.022749051 -0.038372696 -0.024556018 -0.0053184386 -2.9865735 0 1412300 -2.9865735 -2.9865735 -0.0065198927 -0.016710597 0.011757626 -0.014606707 -2.9865735 0 1412400 -2.9865735 -2.9865735 -0.0024336487 -0.0028819301 -0.0023921358 -0.0020268802 -2.9865735 0 1412465 -2.9865735 -2.9865735 0.00018550581 0.00024463121 0.00028302631 2.88599e-05 -2.9865735 0 Loop time of 4.00649 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98650027686 -2.98657354892 -2.98657354892 Force two-norm initial, final = 0.0199244 6.45298e-07 Force max component initial, final = 0.0175724 3.88064e-07 Final line search alpha, max atom move = 1 3.88064e-07 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8835 | 3.8835 | 3.8835 | 0.0 | 96.93 Neigh | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 0.14 Comm | 0.030067 | 0.030067 | 0.030067 | 0.0 | 0.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.01 Other | | 0.08653 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412465 -2.985358 -2.985358 4.428459 -3.104846 3.9268871 12.463336 -2.985358 0 1412500 -2.9854238 -2.9854238 -0.9577282 -1.863729 0.29047309 -1.2999287 -2.9854238 0 1412600 -2.9854271 -2.9854271 -0.021759081 -0.040264557 -0.035037724 0.010025037 -2.9854271 0 1412700 -2.9854272 -2.9854272 -0.034218138 0.0037678274 -0.004727599 -0.10169464 -2.9854272 0 1412800 -2.9854272 -2.9854272 -0.0025834993 -0.0040418989 -0.006514509 0.00280591 -2.9854272 0 1412900 -2.9854272 -2.9854272 8.8786e-05 0.0010222799 -0.00013674069 -0.00061918125 -2.9854272 0 1412917 -2.9854272 -2.9854272 -5.9869743e-05 -2.8948449e-06 -5.1418496e-05 -0.00012529589 -2.9854272 0 Loop time of 3.02548 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98535795738 -2.98542720204 -2.98542720204 Force two-norm initial, final = 0.0190281 3.55283e-07 Force max component initial, final = 0.0170905 1.71805e-07 Final line search alpha, max atom move = 1 1.71805e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9328 | 2.9328 | 2.9328 | 0.0 | 96.94 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.13 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.02 Other | | 0.06526 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52212 ave 52212 max 52212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52212 Ave neighs/atom = 450.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412917 -2.9843696 -2.9843696 3.9987299 -2.3715878 3.2803911 11.087386 -2.9843696 0 1413000 -2.9844227 -2.9844227 0.32830688 0.3947361 0.2493053 0.34087924 -2.9844227 0 1413100 -2.9844234 -2.9844234 -0.070777708 -0.082954448 -0.040995375 -0.0883833 -2.9844234 0 1413200 -2.9844234 -2.9844234 0.022004602 0.0035821955 0.056876781 0.0055548299 -2.9844234 0 1413300 -2.9844234 -2.9844234 0.0039724147 -0.0031516848 0.01041066 0.0046582686 -2.9844234 0 1413400 -2.9844234 -2.9844234 -0.0086761131 -0.0036674024 -0.01470585 -0.0076550869 -2.9844234 0 1413460 -2.9844234 -2.9844234 5.114099e-06 0.00023911274 -0.00027951581 5.5745367e-05 -2.9844234 0 Loop time of 3.66333 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9843696139 -2.9844234371 -2.9844234371 Force two-norm initial, final = 0.0167206 6.47012e-07 Force max component initial, final = 0.0152078 3.83469e-07 Final line search alpha, max atom move = 1 3.83469e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5517 | 3.5517 | 3.5517 | 0.0 | 96.95 Neigh | 0.003921 | 0.003921 | 0.003921 | 0.0 | 0.11 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.02 Other | | 0.07949 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413460 -2.9835923 -2.9835923 3.1023892 -1.8293994 2.3955615 8.7410054 -2.9835923 0 1413500 -2.9836251 -2.9836251 -0.19083434 -0.51278493 -0.033848671 -0.025869402 -2.9836251 0 1413600 -2.9836261 -2.9836261 0.028085053 0.026392133 0.035861674 0.022001351 -2.9836261 0 1413700 -2.9836262 -2.9836262 -0.0092379843 -0.010358532 -0.0055289203 -0.011826501 -2.9836262 0 1413800 -2.9836262 -2.9836262 0.00024093733 0.00011125172 -0.0014170071 0.0020285673 -2.9836262 0 1413900 -2.9836262 -2.9836262 -0.00044285849 -0.00076398077 -0.00064646883 8.1874114e-05 -2.9836262 0 1414000 -2.9836262 -2.9836262 0.00046665402 0.00075168743 5.6398817e-05 0.00059187581 -2.9836262 0 1414100 -2.9836262 -2.9836262 -1.9823293e-05 4.3602034e-05 -6.3429922e-05 -3.9641992e-05 -2.9836262 0 1414171 -2.9836262 -2.9836262 1.9511118e-08 1.2823062e-07 -3.1739634e-08 -3.7957636e-08 -2.9836262 0 Loop time of 4.74827 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98359225837 -2.98362616321 -2.98362616321 Force two-norm initial, final = 0.0131074 1.74895e-09 Force max component initial, final = 0.0119924 3.51808e-10 Final line search alpha, max atom move = 0.5 1.75904e-10 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6044 | 4.6044 | 4.6044 | 0.0 | 96.97 Neigh | 0.0038948 | 0.0038948 | 0.0038948 | 0.0 | 0.08 Comm | 0.035771 | 0.035771 | 0.035771 | 0.0 | 0.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.1033 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414171 -2.9830488 -2.9830488 2.2074408 -1.1483154 1.6247385 6.1458991 -2.9830488 0 1414200 -2.9830642 -2.9830642 -0.31303123 0.0081939861 -0.33398214 -0.61330555 -2.9830642 0 1414300 -2.9830656 -2.9830656 -0.077106691 -0.021029373 -0.098708176 -0.11158252 -2.9830656 0 1414400 -2.9830656 -2.9830656 -0.005755645 -0.0054348109 -0.0062716836 -0.0055604404 -2.9830656 0 1414500 -2.9830656 -2.9830656 -0.0016125228 -0.0022305937 -0.0016295053 -0.00097746933 -2.9830656 0 1414527 -2.9830656 -2.9830656 -1.5226553e-06 -3.449064e-06 9.19346e-08 -1.2108366e-06 -2.9830656 0 Loop time of 2.3458 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98304879868 -2.98306563874 -2.98306563874 Force two-norm initial, final = 0.00915856 1.1812e-07 Force max component initial, final = 0.00843366 2.28473e-08 Final line search alpha, max atom move = 0.5 1.14237e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 96.97 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.09 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 0.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Other | | 0.05078 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 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 : 1414527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414527 -2.9827536 -2.9827536 1.1653989 -0.81008512 0.91774682 3.388535 -2.9827536 0 1414600 -2.9827585 -2.9827585 0.16047592 0.13516379 0.36804529 -0.021781312 -2.9827585 0 1414700 -2.9827587 -2.9827587 0.084479414 0.06625959 0.087950926 0.099227725 -2.9827587 0 1414800 -2.9827587 -2.9827587 0.0050046498 0.010769658 6.9524463e-05 0.0041747665 -2.9827587 0 1414900 -2.9827587 -2.9827587 -0.0036729298 0.017322267 -0.016492738 -0.011848318 -2.9827587 0 1415000 -2.9827587 -2.9827587 -0.0010767881 0.0004169546 -0.0016939367 -0.0019533822 -2.9827587 0 1415100 -2.9827587 -2.9827587 -7.6112503e-05 -5.5119341e-05 -9.9774856e-05 -7.3443312e-05 -2.9827587 0 1415200 -2.9827587 -2.9827587 -2.9523929e-06 -4.8343155e-06 -2.048013e-06 -1.9748501e-06 -2.9827587 0 1415237 -2.9827587 -2.9827587 8.5424661e-10 -3.3432465e-09 8.0764272e-09 -2.1704409e-09 -2.9827587 0 Loop time of 4.76956 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98275363842 -2.98275873514 -2.98275873514 Force two-norm initial, final = 0.0051005 4.52367e-10 Force max component initial, final = 0.00465055 1.14363e-10 Final line search alpha, max atom move = 0.5 5.71816e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6301 | 4.6301 | 4.6301 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035322 | 0.035322 | 0.035322 | 0.0 | 0.74 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.01 Other | | 0.1033 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415237 -2.9827125 -2.9827125 0.222855 -0.086664654 0.20472804 0.55050162 -2.9827125 0 1415300 -2.9827126 -2.9827126 0.00019132334 -0.01831322 0.014799345 0.004087845 -2.9827126 0 1415400 -2.9827126 -2.9827126 0.0050614517 0.008335758 -0.0017603442 0.0086089412 -2.9827126 0 1415500 -2.9827126 -2.9827126 0.001927168 0.0021034167 0.0013008821 0.0023772053 -2.9827126 0 1415600 -2.9827126 -2.9827126 0.0015618494 0.0014242751 0.0016609174 0.0016003556 -2.9827126 0 1415700 -2.9827126 -2.9827126 0.00015914063 -2.3619562e-05 8.347363e-05 0.00041756781 -2.9827126 0 1415800 -2.9827126 -2.9827126 -4.8027214e-06 8.2968849e-06 7.8049464e-06 -3.0509996e-05 -2.9827126 0 1415900 -2.9827126 -2.9827126 -4.065928e-07 -7.6082349e-07 -8.1858112e-07 3.5962622e-07 -2.9827126 0 1415946 -2.9827126 -2.9827126 1.0638567e-10 3.4186251e-08 -3.024116e-08 -3.6259339e-09 -2.9827126 0 Loop time of 4.7864 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98271248555 -2.98271262363 -2.98271262363 Force two-norm initial, final = 0.000839999 5.61348e-10 Force max component initial, final = 0.000755587 1.11962e-10 Final line search alpha, max atom move = 0.5 5.59809e-11 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6461 | 4.6461 | 4.6461 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.74 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.01 Other | | 0.1038 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415946 -2.9829236 -2.9829236 -0.76951959 0.48402363 -0.56685577 -2.2257266 -2.9829236 0 1416000 -2.9829258 -2.9829258 0.22364116 0.28885258 0.10226661 0.27980428 -2.9829258 0 1416100 -2.9829259 -2.9829259 -0.0078094155 -0.0064557788 -0.0053663848 -0.011606083 -2.9829259 0 1416200 -2.9829259 -2.9829259 0.0012462833 0.0011268925 0.0016958237 0.00091613383 -2.9829259 0 1416300 -2.9829259 -2.9829259 1.5096398e-05 9.5069468e-05 -6.4978496e-05 1.5198222e-05 -2.9829259 0 1416374 -2.9829259 -2.9829259 -1.7926833e-06 -2.0123552e-06 3.4433496e-07 -3.7100297e-06 -2.9829259 0 Loop time of 2.82227 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98292357313 -2.98292586487 -2.98292586487 Force two-norm initial, final = 0.00332549 6.47755e-09 Force max component initial, final = 0.00305495 5.09228e-09 Final line search alpha, max atom move = 0.5 2.54614e-09 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7398 | 2.7398 | 2.7398 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.74 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Other | | 0.06099 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416374 -2.9833855 -2.9833855 -1.7582257 0.96452915 -1.3024916 -4.9367146 -2.9833855 0 1416400 -2.983396 -2.983396 -0.61389827 -0.82878798 -0.547532 -0.46537483 -2.983396 0 1416500 -2.9833968 -2.9833968 0.02839344 0.023732552 0.044874989 0.016572779 -2.9833968 0 1416600 -2.9833968 -2.9833968 -0.0058676822 -0.0065181542 -0.0041949358 -0.0068899567 -2.9833968 0 1416700 -2.9833968 -2.9833968 0.0081879429 0.002404316 0.011455551 0.010703962 -2.9833968 0 1416750 -2.9833968 -2.9833968 -4.6071653e-06 6.9293858e-05 -3.9525137e-05 -4.3590216e-05 -2.9833968 0 Loop time of 2.45169 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98338552072 -2.98339682944 -2.98339682944 Force two-norm initial, final = 0.0073577 3.41175e-07 Force max component initial, final = 0.0067756 9.5091e-08 Final line search alpha, max atom move = 0.5 4.75455e-08 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3794 | 2.3794 | 2.3794 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.76 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.02 Other | | 0.05334 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416750 -2.9840887 -2.9840887 -2.6024264 1.4744746 -1.9684986 -7.313255 -2.9840887 0 1416800 -2.9841127 -2.9841127 0.30569508 0.17157397 0.38060739 0.36490388 -2.9841127 0 1416900 -2.9841143 -2.9841143 0.25012442 0.11506485 0.33173878 0.30356963 -2.9841143 0 1417000 -2.9841144 -2.9841144 0.0092529362 0.0038723215 0.02847272 -0.0045862326 -2.9841144 0 1417100 -2.9841144 -2.9841144 -0.0031940533 -0.0067546977 0.012292176 -0.015119638 -2.9841144 0 1417200 -2.9841144 -2.9841144 -0.0051867107 -0.0076012094 -0.0022874496 -0.0056714733 -2.9841144 0 1417300 -2.9841144 -2.9841144 0.0016436202 0.0014537065 0.0019518171 0.0015253369 -2.9841144 0 1417400 -2.9841144 -2.9841144 -0.00052129883 -0.00043163654 -0.00058632855 -0.00054593142 -2.9841144 0 1417456 -2.9841144 -2.9841144 -4.4076717e-06 -5.3202841e-06 -4.3091671e-06 -3.5935638e-06 -2.9841144 0 Loop time of 4.67447 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98408866585 -2.98411436122 -2.98411436122 Force two-norm initial, final = 0.0109326 1.31676e-07 Force max component initial, final = 0.0100362 2.62812e-08 Final line search alpha, max atom move = 0.5 1.31406e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.535 | 4.535 | 4.535 | 0.0 | 97.02 Neigh | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.04 Comm | 0.035169 | 0.035169 | 0.035169 | 0.0 | 0.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 1417456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417456 -2.9850082 -2.9850082 -3.3242449 2.0027469 -2.610264 -9.3652176 -2.9850082 0 1417500 -2.9850473 -2.9850473 -0.35250315 0.35473036 -0.51314216 -0.89909766 -2.9850473 0 1417600 -2.9850508 -2.9850508 0.020674056 -0.090535447 -0.13049508 0.28305269 -2.9850508 0 1417700 -2.9850514 -2.9850514 0.013677156 0.0079437677 0.069138781 -0.03605108 -2.9850514 0 1417800 -2.9850514 -2.9850514 -0.028654948 -0.039806423 -0.048671502 0.0025130803 -2.9850514 0 1417900 -2.9850514 -2.9850514 0.011816313 0.010167888 -0.00074084266 0.026021895 -2.9850514 0 1418000 -2.9850514 -2.9850514 -0.002540814 -0.00041979475 0.0063071465 -0.013509794 -2.9850514 0 1418100 -2.9850514 -2.9850514 -0.00023922683 -0.00097689401 -0.0002581673 0.00051738083 -2.9850514 0 1418162 -2.9850514 -2.9850514 -4.875604e-07 -7.8915323e-06 3.6198045e-06 2.8090466e-06 -2.9850514 0 Loop time of 4.59648 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98500816813 -2.98505143948 -2.98505143948 Force two-norm initial, final = 0.0140665 1.82654e-07 Force max component initial, final = 0.0128498 3.45375e-08 Final line search alpha, max atom move = 0.5 1.72688e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4596 | 4.4596 | 4.4596 | 0.0 | 97.02 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.04 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.09968 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 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 : 1418162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418162 -2.9860994 -2.9860994 -3.9237588 2.4845729 -3.2897351 -10.966114 -2.9860994 0 1418200 -2.9861528 -2.9861528 0.62989307 0.8560842 0.40560186 0.62799316 -2.9861528 0 1418300 -2.9861584 -2.9861584 0.55217307 0.44299718 0.35113191 0.86239011 -2.9861584 0 1418400 -2.9861593 -2.9861593 0.014138887 0.058621426 -0.080211676 0.064006912 -2.9861593 0 1418500 -2.9861594 -2.9861594 0.003353901 0.00096654855 -0.049180422 0.058275577 -2.9861594 0 1418600 -2.9861594 -2.9861594 0.0048220703 0.009790722 0.0076091383 -0.0029336495 -2.9861594 0 1418700 -2.9861594 -2.9861594 0.0031071684 0.0078665389 -0.010984556 0.012439522 -2.9861594 0 1418800 -2.9861594 -2.9861594 -3.3738302e-05 -2.7517524e-06 -4.7201177e-05 -5.1261976e-05 -2.9861594 0 1418900 -2.9861594 -2.9861594 -1.6418081e-06 -1.4974933e-06 -3.4423903e-06 1.4459454e-08 -2.9861594 0 1419000 -2.9861594 -2.9861594 5.8658822e-07 1.0576749e-06 1.0913461e-07 5.9295512e-07 -2.9861594 0 1419100 -2.9861594 -2.9861594 -6.499911e-08 -3.6465873e-08 -6.9087758e-08 -8.9443698e-08 -2.9861594 0 1419134 -2.9861594 -2.9861594 6.8299874e-08 1.5310782e-07 7.6317384e-08 -2.452558e-08 -2.9861594 0 Loop time of 6.50796 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98609935282 -2.98615941559 -2.98615941559 Force two-norm initial, final = 0.0165909 2.39339e-10 Force max component initial, final = 0.015043 2.09951e-10 Final line search alpha, max atom move = 1 2.09951e-10 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3115 | 6.3115 | 6.3115 | 0.0 | 96.98 Neigh | 0.0050099 | 0.0050099 | 0.0050099 | 0.0 | 0.08 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 0.75 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.02 Other | | 0.1414 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419134 -2.9872809 -2.9872809 -4.0433516 3.0668216 -3.8429455 -11.353931 -2.9872809 0 1419200 -2.9873452 -2.9873452 -0.21096686 -0.54753683 0.73211532 -0.81747908 -2.9873452 0 1419300 -2.9873486 -2.9873486 0.017708859 -0.0011056918 0.32556135 -0.27132908 -2.9873486 0 1419400 -2.987349 -2.987349 0.060138392 0.039330847 0.12278795 0.018296383 -2.987349 0 1419500 -2.9873491 -2.9873491 -0.011244185 -0.0063374377 -0.031136498 0.0037413811 -2.9873491 0 1419600 -2.9873491 -2.9873491 -0.015998052 -0.015264691 -0.0076784623 -0.025051003 -2.9873491 0 1419700 -2.9873491 -2.9873491 -0.0026478684 -0.0036604309 0.010440534 -0.014723708 -2.9873491 0 1419800 -2.9873491 -2.9873491 0.0028354362 0.0022098373 0.005316335 0.00098013636 -2.9873491 0 1419900 -2.9873491 -2.9873491 0.0011261949 0.00150919 0.0025175314 -0.00064813689 -2.9873491 0 1420000 -2.9873491 -2.9873491 0.0016917002 0.0015638006 0.0019896312 0.0015216688 -2.9873491 0 1420100 -2.9873491 -2.9873491 0.00011411099 3.8095591e-05 4.9571017e-05 0.00025466636 -2.9873491 0 1420200 -2.9873491 -2.9873491 8.1515851e-05 0.00012384159 2.9522822e-05 9.1183145e-05 -2.9873491 0 1420300 -2.9873491 -2.9873491 -1.007439e-05 -6.3796042e-06 -1.2658767e-05 -1.1184798e-05 -2.9873491 0 1420400 -2.9873491 -2.9873491 1.2477192e-07 4.2033025e-07 3.247744e-08 -7.849194e-08 -2.9873491 0 1420500 -2.9873491 -2.9873491 3.8223195e-08 -7.8738919e-08 6.9544977e-08 1.2386353e-07 -2.9873491 0 1420542 -2.9873491 -2.9873491 -2.0319985e-10 -5.6250809e-11 -2.1592965e-10 -3.3741909e-10 -2.9873491 0 Loop time of 9.34467 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98728090101 -2.98734908387 -2.98734908387 Force two-norm initial, final = 0.017527 1.97845e-11 Force max component initial, final = 0.0155709 4.15616e-12 Final line search alpha, max atom move = 0.5 2.07808e-12 Iterations, force evaluations = 1408 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.066 | 9.066 | 9.066 | 0.0 | 97.02 Neigh | 0.004478 | 0.004478 | 0.004478 | 0.0 | 0.05 Comm | 0.069835 | 0.069835 | 0.069835 | 0.0 | 0.75 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.01 Other | | 0.2027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420542 -2.9884082 -2.9884082 -3.8049353 3.6651949 -4.297429 -10.782572 -2.9884082 0 1420600 -2.9884673 -2.9884673 -0.081744104 -0.3169106 0.92019353 -0.84851524 -2.9884673 0 1420700 -2.988469 -2.988469 0.022969125 0.01089659 0.023452319 0.034558467 -2.988469 0 1420800 -2.988469 -2.988469 0.017429584 0.012952606 0.014346339 0.024989806 -2.988469 0 1420900 -2.988469 -2.988469 -0.008701321 -0.0039400588 -0.013689917 -0.0084739873 -2.988469 0 1421000 -2.988469 -2.988469 -0.00018218125 -5.8829957e-05 -0.00034774414 -0.00013996966 -2.988469 0 1421100 -2.988469 -2.988469 -1.7104443e-06 3.3909756e-05 -9.0202562e-05 5.1161473e-05 -2.988469 0 1421200 -2.988469 -2.988469 1.1606869e-05 -3.2997732e-05 3.7325824e-05 3.0492515e-05 -2.988469 0 1421248 -2.988469 -2.988469 -2.5178877e-09 1.2780862e-08 -6.133126e-08 4.0996735e-08 -2.988469 0 Loop time of 4.62888 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98840819689 -2.98846902968 -2.98846902968 Force two-norm initial, final = 0.017195 5.53075e-09 Force max component initial, final = 0.0147833 1.08919e-09 Final line search alpha, max atom move = 0.5 5.44593e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.487 | 4.487 | 4.487 | 0.0 | 96.94 Neigh | 0.0057409 | 0.0057409 | 0.0057409 | 0.0 | 0.12 Comm | 0.03513 | 0.03513 | 0.03513 | 0.0 | 0.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.01 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421248 -2.989261 -2.989261 -2.8337212 4.1845553 -4.5704525 -8.1152665 -2.989261 0 1421300 -2.9892948 -2.9892948 -0.24003996 -0.56921368 -0.44171921 0.290813 -2.9892948 0 1421400 -2.9892956 -2.9892956 0.0035796697 0.00027982849 -0.0013628273 0.011822008 -2.9892956 0 1421500 -2.9892956 -2.9892956 0.017541279 0.01347103 0.024935369 0.014217436 -2.9892956 0 1421600 -2.9892956 -2.9892956 -2.8039732e-05 1.729679e-05 1.9103068e-05 -0.00012051905 -2.9892956 0 1421607 -2.9892956 -2.9892956 6.9550497e-06 1.5144708e-05 -1.6083266e-06 7.3287682e-06 -2.9892956 0 Loop time of 2.41424 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98926101844 -2.98929560609 -2.98929560609 Force two-norm initial, final = 0.0143364 1.58322e-07 Force max component initial, final = 0.0111235 2.88781e-08 Final line search alpha, max atom move = 0.5 1.4439e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 96.94 Neigh | 0.003787 | 0.003787 | 0.003787 | 0.0 | 0.16 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.05181 | | | 2.15 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: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421607 -2.9895588 -2.9895588 -0.91131215 4.5294984 -4.5138502 -2.7495847 -2.9895588 0 1421700 -2.9895639 -2.9895639 0.0062295592 -0.0131083 -0.044118224 0.075915201 -2.9895639 0 1421800 -2.9895639 -2.9895639 0.0053325007 -0.001610327 0.0018560126 0.015751817 -2.9895639 0 1421900 -2.9895639 -2.9895639 0.00050757516 0.00037880653 0.00024595122 0.00089796773 -2.9895639 0 1421970 -2.9895639 -2.9895639 -3.7693349e-05 -2.6480147e-06 -8.464776e-05 -2.5784273e-05 -2.9895639 0 Loop time of 2.4965 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98955875404 -2.9895638964 -2.9895638964 Force two-norm initial, final = 0.00959916 1.98328e-07 Force max component initial, final = 0.00620744 1.16021e-07 Final line search alpha, max atom move = 0.5 5.80107e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.424 | 2.424 | 2.424 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.74 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Other | | 0.05373 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421970 -2.9890541 -2.9890541 1.8672627 4.6634389 -3.9807308 4.9190801 -2.9890541 0 1422000 -2.9890659 -2.9890659 0.10467612 0.14614356 0.21190489 -0.044020097 -2.9890659 0 1422100 -2.9890667 -2.9890667 0.025435512 0.0037503331 0.045224172 0.027332031 -2.9890667 0 1422200 -2.9890667 -2.9890667 0.010463089 0.013341786 -0.0083783041 0.026425786 -2.9890667 0 1422300 -2.9890667 -2.9890667 -0.00020885083 2.438581e-05 0.0003533808 -0.0010043191 -2.9890667 0 1422326 -2.9890667 -2.9890667 -1.1574923e-05 -2.219397e-05 -6.454756e-06 -6.0760414e-06 -2.9890667 0 Loop time of 2.4936 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98905411941 -2.98906669337 -2.98906669337 Force two-norm initial, final = 0.0109416 3.64358e-07 Force max component initial, final = 0.00674096 1.3322e-07 Final line search alpha, max atom move = 0.5 6.661e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4208 | 2.4208 | 2.4208 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 0.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.02 Other | | 0.05388 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422326 -2.987693 -2.987693 4.957181 4.3124008 -3.0803641 13.639506 -2.987693 0 1422400 -2.9877761 -2.9877761 -0.14528335 -0.27672977 0.16549439 -0.32461465 -2.9877761 0 1422500 -2.9877779 -2.9877779 -0.0079316064 -0.081600443 0.021916508 0.035889116 -2.9877779 0 1422600 -2.9877779 -2.9877779 0.01451109 0.0059898316 0.032595769 0.0049476683 -2.9877779 0 1422700 -2.9877779 -2.9877779 0.016666518 -0.020195191 0.049671019 0.020523727 -2.9877779 0 1422800 -2.9877779 -2.9877779 -0.0031090723 -0.0097591755 -0.0011165814 0.0015485401 -2.9877779 0 1422900 -2.9877779 -2.9877779 1.4088374e-05 -9.4158574e-05 0.00013570345 7.2024764e-07 -2.9877779 0 1423000 -2.9877779 -2.9877779 1.2082682e-05 2.2746117e-05 -3.5216855e-06 1.7023614e-05 -2.9877779 0 1423032 -2.9877779 -2.9877779 1.4537904e-08 1.3635384e-08 -4.6996096e-08 7.6974422e-08 -2.9877779 0 Loop time of 4.77891 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98769304445 -2.98777792814 -2.98777792814 Force two-norm initial, final = 0.0207439 4.22547e-09 Force max component initial, final = 0.0186932 8.72165e-10 Final line search alpha, max atom move = 0.5 4.36083e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6341 | 4.6341 | 4.6341 | 0.0 | 96.97 Neigh | 0.0044906 | 0.0044906 | 0.0044906 | 0.0 | 0.09 Comm | 0.035736 | 0.035736 | 0.035736 | 0.0 | 0.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.1037 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423032 -2.9856845 -2.9856845 7.6537964 3.4894878 -2.056123 21.528024 -2.9856845 0 1423100 -2.9858738 -2.9858738 1.1127451 0.071815614 1.4832347 1.7831848 -2.9858738 0 1423200 -2.9858787 -2.9858787 0.14703872 0.19714512 0.018249131 0.22572192 -2.9858787 0 1423300 -2.9858792 -2.9858792 0.0046669092 0.042707968 -0.10337857 0.074671327 -2.9858792 0 1423400 -2.9858795 -2.9858795 0.016427041 -0.024536576 0.072385766 0.001431934 -2.9858795 0 1423500 -2.9858795 -2.9858795 0.00017605575 0.0060658527 -0.0034696974 -0.002067988 -2.9858795 0 1423600 -2.9858795 -2.9858795 -7.1983525e-05 -0.00014747385 1.7277299e-05 -8.5754023e-05 -2.9858795 0 1423700 -2.9858795 -2.9858795 -3.1995427e-07 1.2171674e-06 -2.0049958e-06 -1.7203446e-07 -2.9858795 0 1423738 -2.9858795 -2.9858795 -1.5798508e-09 3.4587791e-09 -2.6832694e-08 1.8634362e-08 -2.9858795 0 Loop time of 4.6783 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98568448134 -2.98587948366 -2.98587948366 Force two-norm initial, final = 0.031132 2.3415e-09 Force max component initial, final = 0.0295129 4.89166e-10 Final line search alpha, max atom move = 0.5 2.44583e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5342 | 4.5342 | 4.5342 | 0.0 | 96.92 Neigh | 0.0061669 | 0.0061669 | 0.0061669 | 0.0 | 0.13 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Other | | 0.1018 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423738 -2.9833679 -2.9833679 9.0819992 2.2211642 -1.1958155 26.220649 -2.9833679 0 1423800 -2.9836423 -2.9836423 -0.76963478 -1.2941673 -0.90891741 -0.1058196 -2.9836423 0 1423900 -2.9836468 -2.9836468 -0.10614934 0.085052307 -0.35095381 -0.052546518 -2.9836468 0 1424000 -2.9836473 -2.9836473 -0.088419687 0.039037217 -0.16598201 -0.13831426 -2.9836473 0 1424100 -2.9836475 -2.9836475 -0.066644735 -0.097847901 -0.23974395 0.13765765 -2.9836475 0 1424200 -2.9836476 -2.9836476 0.041448335 0.018863042 0.04935972 0.056122244 -2.9836476 0 1424300 -2.9836476 -2.9836476 0.0024581081 0.004394591 0.017422148 -0.014442415 -2.9836476 0 1424400 -2.9836476 -2.9836476 -0.00035128475 -0.00027359616 -0.0004139747 -0.00036628339 -2.9836476 0 1424454 -2.9836476 -2.9836476 8.779426e-06 4.389326e-06 1.5496923e-06 2.039926e-05 -2.9836476 0 Loop time of 4.82786 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98336794672 -2.98364758999 -2.98364758999 Force two-norm initial, final = 0.0374794 3.71176e-08 Force max component initial, final = 0.0359618 2.7975e-08 Final line search alpha, max atom move = 0.5 1.39875e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6807 | 4.6807 | 4.6807 | 0.0 | 96.95 Neigh | 0.0053179 | 0.0053179 | 0.0053179 | 0.0 | 0.11 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 0.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1046 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424454 -2.9810243 -2.9810243 9.669362 1.2101977 -0.52217812 28.320067 -2.9810243 0 1424500 -2.9813249 -2.9813249 -0.05008337 0.26724478 0.32107967 -0.73857456 -2.9813249 0 1424600 -2.981338 -2.981338 -0.019446997 0.01357066 0.014636298 -0.086547948 -2.981338 0 1424700 -2.9813381 -2.9813381 -0.0027121298 0.014070551 0.011374537 -0.033581477 -2.9813381 0 1424800 -2.9813381 -2.9813381 0.00096613628 0.0031446347 0.0027749467 -0.0030211726 -2.9813381 0 1424819 -2.9813381 -2.9813381 -2.8034317e-06 0.0001045947 6.0104201e-05 -0.00017310919 -2.9813381 0 Loop time of 2.37537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98102429906 -2.98133812749 -2.98133812749 Force two-norm initial, final = 0.0403156 4.75718e-07 Force max component initial, final = 0.0388618 2.37529e-07 Final line search alpha, max atom move = 0.5 1.18764e-07 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3002 | 2.3002 | 2.3002 | 0.0 | 96.83 Neigh | 0.0053508 | 0.0053508 | 0.0053508 | 0.0 | 0.23 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 0.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Other | | 0.05128 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424819 -2.9788275 -2.9788275 9.2044702 -0.014283381 -0.1487101 27.776404 -2.9788275 0 1424900 -2.9791187 -2.9791187 0.48828113 0.56583732 0.065579502 0.83342656 -2.9791187 0 1425000 -2.979124 -2.979124 0.0042265392 0.22459493 0.16742049 -0.3793358 -2.979124 0 1425100 -2.9791251 -2.9791251 -0.096318841 -0.21700909 -0.031147821 -0.040799616 -2.9791251 0 1425200 -2.9791255 -2.9791255 0.019907623 -0.0077067931 0.040005923 0.027423739 -2.9791255 0 1425300 -2.9791255 -2.9791255 -8.8152133e-05 0.002871114 -0.0021499688 -0.00098560155 -2.9791255 0 1425400 -2.9791255 -2.9791255 -0.0027843366 -0.0062860888 -0.0018135141 -0.00025340686 -2.9791255 0 1425500 -2.9791255 -2.9791255 0.00036898618 0.00019869324 0.00058816322 0.00032010207 -2.9791255 0 1425525 -2.9791255 -2.9791255 -4.7952991e-09 -3.0698714e-06 2.2433802e-06 8.1210524e-07 -2.9791255 0 Loop time of 4.75584 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97882750205 -2.97912553864 -2.97912553864 Force two-norm initial, final = 0.0394946 1.86499e-08 Force max component initial, final = 0.0381383 4.21803e-09 Final line search alpha, max atom move = 0.5 2.10902e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6124 | 4.6124 | 4.6124 | 0.0 | 96.98 Neigh | 0.003942 | 0.003942 | 0.003942 | 0.0 | 0.08 Comm | 0.035663 | 0.035663 | 0.035663 | 0.0 | 0.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.103 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425525 -2.9768512 -2.9768512 8.5151378 -0.60068351 0.044470597 26.101626 -2.9768512 0 1425600 -2.9771056 -2.9771056 -0.047347003 0.11336045 -0.33683811 0.081436653 -2.9771056 0 1425700 -2.977109 -2.977109 0.010265173 -0.030219683 0.064760419 -0.003745217 -2.977109 0 1425800 -2.9771091 -2.9771091 0.0069505991 0.00022893622 0.00085273336 0.019770128 -2.9771091 0 1425900 -2.9771091 -2.9771091 0.0029279284 0.0055251538 -7.0773396e-07 0.0032593392 -2.9771091 0 1426000 -2.9771091 -2.9771091 0.0015059775 0.0005983796 0.0040180208 -9.8467933e-05 -2.9771091 0 1426100 -2.9771091 -2.9771091 0.0010138878 0.00042809308 0.00013082199 0.0024827482 -2.9771091 0 1426200 -2.9771091 -2.9771091 0.00032602084 0.00081633293 0.00029824258 -0.00013651299 -2.9771091 0 1426300 -2.9771091 -2.9771091 -1.0327846e-05 -2.5792872e-05 1.0680398e-05 -1.5871064e-05 -2.9771091 0 1426400 -2.9771091 -2.9771091 5.3502679e-06 1.1865333e-05 -1.0014825e-05 1.4200296e-05 -2.9771091 0 1426500 -2.9771091 -2.9771091 -4.097973e-07 1.2127962e-07 -6.6380235e-07 -6.8686917e-07 -2.9771091 0 1426581 -2.9771091 -2.9771091 -1.0746775e-08 6.4838089e-08 1.8421706e-07 -2.8129548e-07 -2.9771091 0 Loop time of 7.05409 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9768512224 -2.97710914559 -2.97710914559 Force two-norm initial, final = 0.0370893 5.06121e-10 Force max component initial, final = 0.0358598 3.86444e-10 Final line search alpha, max atom move = 0.5 1.93222e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8426 | 6.8426 | 6.8426 | 0.0 | 97.00 Neigh | 0.0080769 | 0.0080769 | 0.0080769 | 0.0 | 0.11 Comm | 0.051425 | 0.051425 | 0.051425 | 0.0 | 0.73 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.1507 | | | 2.14 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: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426581 -2.9751298 -2.9751298 7.5890937 -0.79641956 0.16942307 23.394278 -2.9751298 0 1426600 -2.9753164 -2.9753164 4.1064076 0.40698079 5.022835 6.8894069 -2.9753164 0 1426700 -2.975336 -2.975336 -0.66779115 -0.73070985 -0.20952332 -1.0631403 -2.975336 0 1426800 -2.9753371 -2.9753371 0.05965684 0.067239144 -0.083588791 0.19532017 -2.9753371 0 1426900 -2.9753371 -2.9753371 0.0025209164 0.0031539238 0.03770754 -0.033298715 -2.9753371 0 1427000 -2.9753372 -2.9753372 -0.0066698 -0.0032051281 0.0019486889 -0.018752961 -2.9753372 0 1427100 -2.9753372 -2.9753372 0.0094755003 0.013366127 0.011736926 0.0033234477 -2.9753372 0 1427200 -2.9753372 -2.9753372 0.00011480286 -1.152866e-05 -0.00014596317 0.0005019004 -2.9753372 0 1427289 -2.9753372 -2.9753372 -1.0502775e-06 6.2453076e-07 -2.3736906e-06 -1.4016726e-06 -2.9753372 0 Loop time of 4.65153 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97512975561 -2.97533718218 -2.97533718218 Force two-norm initial, final = 0.0332408 2.12565e-08 Force max component initial, final = 0.0321584 4.66473e-09 Final line search alpha, max atom move = 0.5 2.33237e-09 Iterations, force evaluations = 708 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5041 | 4.5041 | 4.5041 | 0.0 | 96.83 Neigh | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 0.21 Comm | 0.035564 | 0.035564 | 0.035564 | 0.0 | 0.76 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427289 -2.9736638 -2.9736638 6.4363092 -1.1138576 0.22734994 20.195435 -2.9736638 0 1427300 -2.9737896 -2.9737896 -0.35846762 -0.15050315 -0.53171175 -0.39318797 -2.9737896 0 1427400 -2.9738164 -2.9738164 0.2925794 -0.00047124896 -0.48522517 1.3634346 -2.9738164 0 1427500 -2.9738197 -2.9738197 -0.21482872 -0.2853588 -0.40487512 0.045747748 -2.9738197 0 1427600 -2.9738199 -2.9738199 -0.06984245 -0.053308608 -0.021627978 -0.13459076 -2.9738199 0 1427700 -2.9738199 -2.9738199 0.021967898 -0.015805214 0.052383119 0.029325788 -2.9738199 0 1427800 -2.9738199 -2.9738199 0.0020993073 0.0013182649 0.0026632197 0.0023164374 -2.9738199 0 1427900 -2.9738199 -2.9738199 0.0024401156 0.0060916208 -0.0018055683 0.0030342944 -2.9738199 0 1427993 -2.9738199 -2.9738199 1.109215e-05 4.4045766e-05 -3.4212616e-05 2.3443301e-05 -2.9738199 0 Loop time of 4.58499 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9736638309 -2.97381994842 -2.97381994842 Force two-norm initial, final = 0.0287198 1.93529e-07 Force max component initial, final = 0.0277758 6.06097e-08 Final line search alpha, max atom move = 0.5 3.03049e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4445 | 4.4445 | 4.4445 | 0.0 | 96.94 Neigh | 0.0053859 | 0.0053859 | 0.0053859 | 0.0 | 0.12 Comm | 0.034874 | 0.034874 | 0.034874 | 0.0 | 0.76 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.09932 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427993 -2.9724438 -2.9724438 5.3200382 -1.1514366 0.15550626 16.956045 -2.9724438 0 1428000 -2.9725185 -2.9725185 0.21699534 -0.11150344 -0.039099107 0.80158857 -2.9725185 0 1428100 -2.9725529 -2.9725529 0.53845436 0.3741655 0.40516397 0.83603361 -2.9725529 0 1428200 -2.9725547 -2.9725547 0.11870383 0.14302265 0.14270305 0.070385797 -2.9725547 0 1428300 -2.9725549 -2.9725549 -0.025554122 0.060608656 -0.067346368 -0.069924653 -2.9725549 0 1428400 -2.972555 -2.972555 -0.014077783 -0.0084382661 0.0072969777 -0.04109206 -2.972555 0 1428500 -2.972555 -2.972555 0.0052896196 0.0068144978 0.013680188 -0.0046258266 -2.972555 0 1428600 -2.972555 -2.972555 0.00055698866 0.00042476088 0.00050769169 0.00073851343 -2.972555 0 1428700 -2.972555 -2.972555 -7.2064005e-05 -6.6482021e-05 -7.3270498e-05 -7.6439496e-05 -2.972555 0 1428704 -2.972555 -2.972555 2.5334239e-08 -1.3099851e-05 3.6612739e-05 -2.3436885e-05 -2.972555 0 Loop time of 4.74597 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9724438332 -2.97255497431 -2.97255497431 Force two-norm initial, final = 0.0241259 6.44756e-08 Force max component initial, final = 0.0233312 5.03964e-08 Final line search alpha, max atom move = 0.5 2.51982e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6005 | 4.6005 | 4.6005 | 0.0 | 96.93 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 0.13 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.75 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.1028 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428704 -2.9714597 -2.9714597 4.2734223 -1.1252779 0.19321983 13.752325 -2.9714597 0 1428800 -2.9715336 -2.9715336 -0.11328238 -0.24182112 -0.29459669 0.19657068 -2.9715336 0 1428900 -2.9715337 -2.9715337 0.015348127 -0.015716755 -0.0078020841 0.06956322 -2.9715337 0 1429000 -2.9715337 -2.9715337 0.0087846278 0.0074932546 0.0064224535 0.012438175 -2.9715337 0 1429100 -2.9715337 -2.9715337 0.00017650185 8.7826838e-05 0.00039517291 4.6505792e-05 -2.9715337 0 1429134 -2.9715337 -2.9715337 4.1484284e-06 -8.4933263e-06 2.036953e-05 5.6908175e-07 -2.9715337 0 Loop time of 2.8917 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 = -2.97145974723 -2.97153372536 -2.97153372536 Force two-norm initial, final = 0.0195842 3.13127e-08 Force max component initial, final = 0.0189305 2.80474e-08 Final line search alpha, max atom move = 1 2.80474e-08 Iterations, force evaluations = 430 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8024 | 2.8024 | 2.8024 | 0.0 | 96.91 Neigh | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 0.14 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.75 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Other | | 0.06292 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429134 -2.9706993 -2.9706993 3.330156 -0.83613775 0.16991749 10.656688 -2.9706993 0 1429200 -2.9707437 -2.9707437 -0.58909116 -1.0504002 -0.5889724 -0.12790091 -2.9707437 0 1429300 -2.9707442 -2.9707442 0.010466425 0.019530581 0.0013621559 0.010506539 -2.9707442 0 1429400 -2.9707442 -2.9707442 -0.0078543328 -0.012776108 -0.001929351 -0.0088575396 -2.9707442 0 1429500 -2.9707442 -2.9707442 -0.00284508 -0.0035291358 -0.0055934975 0.00058739335 -2.9707442 0 1429600 -2.9707442 -2.9707442 2.0050103e-05 2.7125511e-05 9.4543014e-05 -6.1518216e-05 -2.9707442 0 1429700 -2.9707442 -2.9707442 2.7597276e-05 1.9759723e-05 3.4853408e-05 2.8178698e-05 -2.9707442 0 1429800 -2.9707442 -2.9707442 -4.7043443e-07 -2.2240679e-07 -1.2297439e-06 4.0847365e-08 -2.9707442 0 1429900 -2.9707442 -2.9707442 -8.942286e-09 -1.9824779e-08 1.6876282e-08 -2.387836e-08 -2.9707442 0 1430000 -2.9707442 -2.9707442 8.9463832e-10 5.5019947e-09 -6.1786675e-09 3.3605877e-09 -2.9707442 0 1430100 -2.9707442 -2.9707442 2.2955635e-10 2.6845923e-10 1.6748763e-10 2.5272218e-10 -2.9707442 0 1430119 -2.9707442 -2.9707442 3.4139225e-12 4.5183542e-12 -2.381953e-12 8.1053662e-12 -2.9707442 0 Loop time of 6.45476 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97069927429 -2.97074421082 -2.97074421082 Force two-norm initial, final = 0.0151689 3.80202e-14 Force max component initial, final = 0.014674 1.1161e-14 Final line search alpha, max atom move = 0.5 5.58049e-15 Iterations, force evaluations = 985 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2609 | 6.2609 | 6.2609 | 0.0 | 97.00 Neigh | 0.0040298 | 0.0040298 | 0.0040298 | 0.0 | 0.06 Comm | 0.048649 | 0.048649 | 0.048649 | 0.0 | 0.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.02 Other | | 0.14 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430119 -2.9701539 -2.9701539 2.2699715 -0.81356369 0.10391384 7.5195643 -2.9701539 0 1430200 -2.9701768 -2.9701768 -0.29742604 -0.65857015 -0.34401569 0.11030772 -2.9701768 0 1430300 -2.970177 -2.970177 -0.0018596572 0.0060886281 -0.0065169987 -0.005150601 -2.970177 0 1430400 -2.970177 -2.970177 -0.00037991732 -0.00025282875 0.0003014132 -0.0011883364 -2.970177 0 1430475 -2.970177 -2.970177 4.8178372e-07 -2.0460409e-06 4.4698654e-06 -9.7847339e-07 -2.970177 0 Loop time of 2.31734 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97015393603 -2.97017703363 -2.97017703363 Force two-norm initial, final = 0.0107373 5.79824e-08 Force max component initial, final = 0.010357 1.43576e-08 Final line search alpha, max atom move = 0.5 7.1788e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2464 | 2.2464 | 2.2464 | 0.0 | 96.94 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.09 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.76 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.05085 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 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 : 1430475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430475 -2.9698163 -2.9698163 1.4714194 -0.37750627 0.076286085 4.7154783 -2.9698163 0 1430500 -2.9698245 -2.9698245 0.41742158 0.98332397 0.24054651 0.028394246 -2.9698245 0 1430600 -2.9698254 -2.9698254 -0.043657738 -0.023681438 -0.071336379 -0.035955398 -2.9698254 0 1430700 -2.9698254 -2.9698254 0.0030400402 0.0053092774 -0.00013030446 0.0039411476 -2.9698254 0 1430800 -2.9698254 -2.9698254 -2.6648431e-05 0.00034207811 0.0012031723 -0.0016251957 -2.9698254 0 1430900 -2.9698254 -2.9698254 -0.00039351386 -0.00016735977 -0.00083419352 -0.0001789883 -2.9698254 0 1431000 -2.9698254 -2.9698254 0.00016822497 0.00015490639 -2.1063341e-05 0.00037083185 -2.9698254 0 1431100 -2.9698254 -2.9698254 4.4818986e-06 8.8976244e-06 4.4808169e-06 6.7254578e-08 -2.9698254 0 1431186 -2.9698254 -2.9698254 -5.6066281e-09 3.1059047e-08 -1.8658632e-08 -2.92203e-08 -2.9698254 0 Loop time of 4.71055 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96981633053 -2.96982540609 -2.96982540609 Force two-norm initial, final = 0.00671182 4.62213e-10 Force max component initial, final = 0.00649601 1.30945e-10 Final line search alpha, max atom move = 0.5 6.54725e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5705 | 4.5705 | 4.5705 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 0.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.1037 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431186 -2.9696827 -2.9696827 0.67195086 -0.025612046 0.040986777 2.0004778 -2.9696827 0 1431200 -2.9696839 -2.9696839 0.026854502 -0.0084945162 -0.095008609 0.18406663 -2.9696839 0 1431300 -2.9696842 -2.9696842 -0.010536499 0.004409363 -0.0064527084 -0.029566152 -2.9696842 0 1431400 -2.9696842 -2.9696842 0.0020237249 0.0020671967 0.0019728246 0.0020311534 -2.9696842 0 1431500 -2.9696842 -2.9696842 -2.1795093e-06 -6.2554443e-06 -3.2407998e-06 2.9577163e-06 -2.9696842 0 1431572 -2.9696842 -2.9696842 -7.7327913e-07 -2.4169699e-06 1.1669005e-06 -1.0697679e-06 -2.9696842 0 Loop time of 2.5367 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9696826785 -2.96968423845 -2.96968423845 Force two-norm initial, final = 0.00283199 5.23616e-09 Force max component initial, final = 0.00275618 3.33018e-09 Final line search alpha, max atom move = 0.5 1.66509e-09 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.463 | 2.463 | 2.463 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.02 Other | | 0.05463 | | | 2.15 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: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431572 -2.9697497 -2.9697497 -0.33360032 -0.019781056 -0.050533775 -0.93048612 -2.9697497 0 1431600 -2.9697499 -2.9697499 -0.028087904 -0.012319087 0.041108503 -0.11305313 -2.9697499 0 1431700 -2.96975 -2.96975 0.01188208 0.018267614 0.03451486 -0.017136235 -2.96975 0 1431800 -2.96975 -2.96975 0.0092480915 0.0079398357 0.011889454 0.0079149853 -2.96975 0 1431900 -2.96975 -2.96975 0.0017534735 -0.0005139732 0.0012762352 0.0044981586 -2.96975 0 1432000 -2.96975 -2.96975 -0.0019078416 -0.0012221447 -0.0024754707 -0.0020259093 -2.96975 0 1432100 -2.96975 -2.96975 -7.6441224e-05 -0.000553187 -6.3912923e-05 0.00038777625 -2.96975 0 1432200 -2.96975 -2.96975 5.5517253e-05 3.7909071e-06 4.6401469e-05 0.00011635938 -2.96975 0 1432278 -2.96975 -2.96975 -1.0454733e-08 -1.726084e-07 8.5648597e-08 5.5595608e-08 -2.96975 0 Loop time of 4.74642 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96974965882 -2.96974998419 -2.96974998419 Force two-norm initial, final = 0.00131641 1.93259e-08 Force max component initial, final = 0.00128205 3.93631e-09 Final line search alpha, max atom move = 0.5 1.96815e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6065 | 4.6065 | 4.6065 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035539 | 0.035539 | 0.035539 | 0.0 | 0.75 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.01 Other | | 0.1036 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432278 -2.9700172 -2.9700172 -1.0458291 0.36845937 -0.0077697293 -3.4981769 -2.9700172 0 1432300 -2.9700221 -2.9700221 -0.017005889 -0.077329526 0.00088319741 0.025428663 -2.9700221 0 1432400 -2.9700225 -2.9700225 -0.0099971217 -0.015331588 -0.021490023 0.0068302459 -2.9700225 0 1432500 -2.9700225 -2.9700225 -0.0014064069 0.00099147812 -0.0057139295 0.00050323064 -2.9700225 0 1432600 -2.9700225 -2.9700225 1.2326545e-05 2.5187854e-05 1.6763751e-05 -4.9719707e-06 -2.9700225 0 1432631 -2.9700225 -2.9700225 2.6569909e-06 -5.958604e-06 1.6065187e-05 -2.1356097e-06 -2.9700225 0 Loop time of 2.34935 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97001722904 -2.97002250126 -2.97002250126 Force two-norm initial, final = 0.00498907 2.75742e-08 Force max component initial, final = 0.00481978 2.21327e-08 Final line search alpha, max atom move = 0.5 1.10663e-08 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2805 | 2.2805 | 2.2805 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 0.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.02 Other | | 0.05093 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432631 -2.9704904 -2.9704904 -1.8748308 0.56565236 -0.10007565 -6.0900692 -2.9704904 0 1432700 -2.9705063 -2.9705063 0.060371074 0.08388355 -0.021263704 0.11849337 -2.9705063 0 1432800 -2.9705067 -2.9705067 0.014699058 0.01858025 -0.007195099 0.032712024 -2.9705067 0 1432900 -2.9705067 -2.9705067 0.011682354 0.0099080377 0.001133021 0.024006004 -2.9705067 0 1433000 -2.9705067 -2.9705067 0.0002343574 -0.00078905324 -9.940947e-05 0.0015915349 -2.9705067 0 1433100 -2.9705067 -2.9705067 -0.00051208036 -0.00062032339 -0.00047222385 -0.00044369385 -2.9705067 0 1433200 -2.9705067 -2.9705067 -6.396849e-06 -1.388327e-05 6.9140781e-06 -1.2221355e-05 -2.9705067 0 1433217 -2.9705067 -2.9705067 -1.3758406e-06 -2.077596e-06 1.9781703e-07 -2.2477429e-06 -2.9705067 0 Loop time of 3.91501 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 = -2.97049036304 -2.97050671572 -2.97050671572 Force two-norm initial, final = 0.00867878 4.46847e-09 Force max component initial, final = 0.00839011 3.09664e-09 Final line search alpha, max atom move = 1 3.09664e-09 Iterations, force evaluations = 586 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.798 | 3.798 | 3.798 | 0.0 | 97.01 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.04 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 0.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.02 Other | | 0.08512 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1433217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433217 -2.9711754 -2.9711754 -2.6618002 0.72515862 -0.1156444 -8.5949148 -2.9711754 0 1433300 -2.9712088 -2.9712088 0.015110394 -0.060001052 0.10368484 0.0016473922 -2.9712088 0 1433400 -2.9712089 -2.9712089 0.0050009992 0.006173237 0.011384352 -0.0025545912 -2.9712089 0 1433500 -2.9712089 -2.9712089 -0.0013414572 -0.00058465984 -0.0019304754 -0.0015092364 -2.9712089 0 1433600 -2.9712089 -2.9712089 -0.0001476492 -0.0003138365 -2.8538245e-05 -0.00010057286 -2.9712089 0 1433665 -2.9712089 -2.9712089 -0.00028634232 -0.00021088239 -0.00055758507 -9.0559506e-05 -2.9712089 0 Loop time of 3.02418 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 = -2.97117539943 -2.97120891449 -2.97120891449 Force two-norm initial, final = 0.0122438 8.48297e-07 Force max component initial, final = 0.011839 7.67884e-07 Final line search alpha, max atom move = 1 7.67884e-07 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9322 | 2.9322 | 2.9322 | 0.0 | 96.96 Neigh | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.07 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 0.75 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.02 Other | | 0.0665 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 1433665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433665 -2.9720822 -2.9720822 -3.4676405 0.85400616 -0.089106077 -11.167822 -2.9720822 0 1433700 -2.9721356 -2.9721356 -0.030373733 0.31601913 -0.93068472 0.52354439 -2.9721356 0 1433800 -2.9721393 -2.9721393 0.080449532 0.11466582 0.011858722 0.11482406 -2.9721393 0 1433900 -2.9721395 -2.9721395 0.024022302 0.043994191 -0.017864598 0.045937314 -2.9721395 0 1434000 -2.9721395 -2.9721395 0.017988205 0.035127594 -0.017790558 0.036627578 -2.9721395 0 1434100 -2.9721395 -2.9721395 -0.0023935693 -0.002808095 -0.0024988629 -0.0018737498 -2.9721395 0 1434200 -2.9721395 -2.9721395 -0.00020077192 -0.0002526177 -0.00038970407 4.0006008e-05 -2.9721395 0 1434300 -2.9721395 -2.9721395 1.3964572e-05 -1.3173726e-05 -6.1545692e-06 6.1222012e-05 -2.9721395 0 1434371 -2.9721395 -2.9721395 -3.920531e-09 1.4737545e-08 -3.0828766e-08 4.329628e-09 -2.9721395 0 Loop time of 4.6089 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9720822479 -2.97213947877 -2.97213947877 Force two-norm initial, final = 0.0158939 3.36307e-09 Force max component initial, final = 0.0153795 7.17452e-10 Final line search alpha, max atom move = 0.5 3.58726e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4712 | 4.4712 | 4.4712 | 0.0 | 97.01 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.04 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 0.75 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.01 Other | | 0.1004 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 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 : 1434371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434371 -2.9732218 -2.9732218 -4.3101593 0.90112993 -0.16897997 -13.662628 -2.9732218 0 1434400 -2.973302 -2.973302 0.26830184 0.51334273 -0.10014925 0.39171206 -2.973302 0 1434500 -2.9733091 -2.9733091 -0.059105387 -0.079339409 -0.0046238699 -0.093352882 -2.9733091 0 1434600 -2.9733092 -2.9733092 0.012171544 0.0026620595 0.035311357 -0.0014587833 -2.9733092 0 1434700 -2.9733092 -2.9733092 0.0099614693 0.02602392 0.0054459442 -0.0015854567 -2.9733092 0 1434800 -2.9733092 -2.9733092 0.00075803022 0.0028595139 0.00048736228 -0.0010727855 -2.9733092 0 1434900 -2.9733092 -2.9733092 0.00039057021 -2.1626169e-05 0.00023965436 0.00095368243 -2.9733092 0 1435000 -2.9733092 -2.9733092 -0.00014283796 -0.00011431183 -0.0001679734 -0.00014622866 -2.9733092 0 1435094 -2.9733092 -2.9733092 -6.5870637e-07 5.5160752e-06 4.8326734e-06 -1.2324868e-05 -2.9733092 0 Loop time of 4.70036 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97322184432 -2.97330919737 -2.97330919737 Force two-norm initial, final = 0.0194323 3.06163e-08 Force max component initial, final = 0.0188095 1.69678e-08 Final line search alpha, max atom move = 0.5 8.48388e-09 Iterations, force evaluations = 723 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5584 | 4.5584 | 4.5584 | 0.0 | 96.98 Neigh | 0.0025198 | 0.0025198 | 0.0025198 | 0.0 | 0.05 Comm | 0.035602 | 0.035602 | 0.035602 | 0.0 | 0.76 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.1029 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1435094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435094 -2.9746046 -2.9746046 -5.1295236 0.8929054 -0.22796529 -16.053511 -2.9746046 0 1435100 -2.9746873 -2.9746873 -0.32298223 -0.48812624 -0.8664275 0.38560705 -2.9746873 0 1435200 -2.9747259 -2.9747259 -0.10603667 -0.34445801 0.0053566564 0.020991351 -2.9747259 0 1435300 -2.9747267 -2.9747267 -0.051417451 -0.014375332 -0.031470525 -0.1084065 -2.9747267 0 1435400 -2.9747272 -2.9747272 -0.052252751 -0.045010241 -0.040315948 -0.071432065 -2.9747272 0 1435500 -2.9747279 -2.9747279 0.068447717 0.076419675 0.07394283 0.054980647 -2.9747279 0 1435600 -2.974728 -2.974728 -0.0058686344 -0.0055790573 -0.0050309002 -0.0069959458 -2.974728 0 1435700 -2.974728 -2.974728 0.0014536779 0.0017697386 0.0016154282 0.00097586708 -2.974728 0 1435772 -2.974728 -2.974728 -5.8856471e-07 7.1359877e-06 9.7451003e-06 -1.8646782e-05 -2.974728 0 Loop time of 4.36317 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 = -2.97460457856 -2.97472795967 -2.97472795967 Force two-norm initial, final = 0.022824 3.96996e-08 Force max component initial, final = 0.0220928 2.56618e-08 Final line search alpha, max atom move = 1 2.56618e-08 Iterations, force evaluations = 678 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2325 | 4.2325 | 4.2325 | 0.0 | 97.01 Neigh | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.05 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 0.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.09481 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 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 : 1435772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435772 -2.9762373 -2.9762373 -5.854653 0.85444997 -0.15161285 -18.266796 -2.9762373 0 1435800 -2.9763905 -2.9763905 0.1682434 0.38575783 0.13245292 -0.013480556 -2.9763905 0 1435900 -2.976401 -2.976401 -0.0069386116 0.0048445616 -0.0048413319 -0.020819065 -2.976401 0 1436000 -2.9764011 -2.9764011 0.0021401937 0.026598722 -0.013896956 -0.0062811845 -2.9764011 0 1436100 -2.9764011 -2.9764011 0.00068766206 0.00095834346 -0.00014473215 0.0012493749 -2.9764011 0 1436200 -2.9764011 -2.9764011 3.8200013e-06 -6.7005588e-07 -4.8046785e-06 1.6934738e-05 -2.9764011 0 1436300 -2.9764011 -2.9764011 1.6615505e-07 -5.4027212e-07 6.3094325e-07 4.0779402e-07 -2.9764011 0 1436400 -2.9764011 -2.9764011 6.9668513e-10 4.1821961e-10 2.0524651e-09 -3.8062934e-10 -2.9764011 0 1436461 -2.9764011 -2.9764011 -6.0649772e-10 -2.7081256e-12 -1.2129899e-09 -6.0379511e-10 -2.9764011 0 Loop time of 4.55469 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97623733598 -2.97640109693 -2.97640109693 Force two-norm initial, final = 0.0259656 1.86897e-12 Force max component initial, final = 0.0251277 1.66785e-12 Final line search alpha, max atom move = 1 1.66785e-12 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4187 | 4.4187 | 4.4187 | 0.0 | 97.01 Neigh | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.08 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 0.74 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.09792 | | | 2.15 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: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436461 -2.9781167 -2.9781167 -6.6308006 0.50648457 -0.11373651 -20.28515 -2.9781167 0 1436500 -2.9783092 -2.9783092 0.10708146 0.55606838 -1.086725 0.851901 -2.9783092 0 1436600 -2.9783202 -2.9783202 0.26604566 0.71560925 -0.24278001 0.32530775 -2.9783202 0 1436700 -2.9783224 -2.9783224 0.072975863 0.18401691 -0.15751564 0.19242632 -2.9783224 0 1436800 -2.9783231 -2.9783231 -0.025628339 -0.13306696 0.041781205 0.014400735 -2.9783231 0 1436900 -2.9783232 -2.9783232 -0.0059114272 -0.0095464497 -0.01352499 0.0053371583 -2.9783232 0 1437000 -2.9783232 -2.9783232 0.0036924125 0.0034888364 0.00091039811 0.0066780031 -2.9783232 0 1437100 -2.9783232 -2.9783232 0.00012176788 0.00023305259 6.1313687e-05 7.0937358e-05 -2.9783232 0 1437167 -2.9783232 -2.9783232 -3.2031137e-07 -2.5438433e-07 -9.8277323e-08 -6.0827246e-07 -2.9783232 0 Loop time of 4.78169 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97811671981 -2.97832323618 -2.97832323618 Force two-norm initial, final = 0.0288181 4.46054e-08 Force max component initial, final = 0.0278904 1.01192e-08 Final line search alpha, max atom move = 0.5 5.0596e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6378 | 4.6378 | 4.6378 | 0.0 | 96.99 Neigh | 0.0034928 | 0.0034928 | 0.0034928 | 0.0 | 0.07 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 0.75 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1037 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437167 -2.9802207 -2.9802207 -7.2144956 0.12002008 0.018983983 -21.782491 -2.9802207 0 1437200 -2.9804426 -2.9804426 -3.9313407 -5.1758776 -0.39487559 -6.2232689 -2.9804426 0 1437300 -2.9804637 -2.9804637 -0.2877071 -0.30380059 -0.79052515 0.23120444 -2.9804637 0 1437400 -2.9804643 -2.9804643 -0.013310579 -0.047737521 0.016431645 -0.0086258591 -2.9804643 0 1437500 -2.9804644 -2.9804644 -0.021313499 0.0051146697 0.022984797 -0.092039965 -2.9804644 0 1437600 -2.9804644 -2.9804644 0.017165731 0.0080229416 0.024353957 0.019120293 -2.9804644 0 1437700 -2.9804644 -2.9804644 -0.00029432868 -6.152091e-05 -0.00057192719 -0.00024953794 -2.9804644 0 1437800 -2.9804644 -2.9804644 7.9679639e-05 -0.00015106345 0.00023593604 0.00015416633 -2.9804644 0 1437827 -2.9804644 -2.9804644 2.1597449e-05 6.7981944e-05 -1.9078775e-05 1.5889178e-05 -2.9804644 0 Loop time of 4.39915 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98022067975 -2.98046438012 -2.98046438012 Force two-norm initial, final = 0.0309489 1.09075e-07 Force max component initial, final = 0.0299325 9.33535e-08 Final line search alpha, max atom move = 1 9.33535e-08 Iterations, force evaluations = 660 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2623 | 4.2623 | 4.2623 | 0.0 | 96.89 Neigh | 0.0066192 | 0.0066192 | 0.0066192 | 0.0 | 0.15 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 0.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.02 Other | | 0.09608 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437827 -2.9824805 -2.9824805 -7.6206797 -0.52096854 0.20660552 -22.547676 -2.9824805 0 1437900 -2.9827379 -2.9827379 -0.0049233808 0.48604971 -0.31466326 -0.18615659 -2.9827379 0 1438000 -2.9827459 -2.9827459 -0.19037667 -0.13825337 -0.079014824 -0.35386183 -2.9827459 0 1438100 -2.9827466 -2.9827466 0.0093758588 -0.23630297 0.061854178 0.20257636 -2.9827466 0 1438200 -2.9827467 -2.9827467 0.012334059 0.015563692 0.020569545 0.00086893973 -2.9827467 0 1438300 -2.9827467 -2.9827467 0.010665775 0.0027682917 0.00919043 0.020038602 -2.9827467 0 1438400 -2.9827467 -2.9827467 -0.00066990485 -0.0011185691 -0.00016596808 -0.00072517736 -2.9827467 0 1438500 -2.9827467 -2.9827467 -1.0398247e-05 2.0772169e-06 -2.6581395e-05 -6.6905636e-06 -2.9827467 0 1438533 -2.9827467 -2.9827467 -1.5341626e-10 8.8694161e-08 -3.026718e-07 2.1351739e-07 -2.9827467 0 Loop time of 4.76376 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98248046959 -2.98274673275 -2.98274673275 Force two-norm initial, final = 0.032053 4.83295e-09 Force max component initial, final = 0.030966 1.01132e-09 Final line search alpha, max atom move = 0.5 5.05661e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6154 | 4.6154 | 4.6154 | 0.0 | 96.89 Neigh | 0.0081792 | 0.0081792 | 0.0081792 | 0.0 | 0.17 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.76 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438533 -2.9847703 -2.9847703 -7.5002944 -1.3442943 0.7154171 -21.872006 -2.9847703 0 1438600 -2.9850137 -2.9850137 1.0816573 -0.25307106 2.7632041 0.73483879 -2.9850137 0 1438700 -2.9850246 -2.9850246 -0.3930836 -0.20839702 -0.1977297 -0.77312408 -2.9850246 0 1438800 -2.9850254 -2.9850254 0.027179316 0.1826259 -0.065954023 -0.035133928 -2.9850254 0 1438900 -2.9850255 -2.9850255 0.0054464656 0.01608573 -0.005378569 0.0056322362 -2.9850255 0 1439000 -2.9850255 -2.9850255 -0.0050160136 -0.0026809692 -0.0067162023 -0.0056508694 -2.9850255 0 1439100 -2.9850256 -2.9850256 -1.8821377e-05 8.3127594e-05 -7.6569564e-05 -6.302216e-05 -2.9850256 0 1439200 -2.9850256 -2.9850256 1.5071121e-06 1.8337365e-06 -1.3188543e-06 4.006454e-06 -2.9850256 0 1439276 -2.9850256 -2.9850256 4.2320121e-07 7.0618109e-07 8.6040172e-07 -2.9697917e-07 -2.9850256 0 Loop time of 4.8455 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98477032851 -2.98502555016 -2.98502555016 Force two-norm initial, final = 0.0311767 1.99199e-09 Force max component initial, final = 0.0300202 1.1803e-09 Final line search alpha, max atom move = 0.5 5.90152e-10 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6972 | 4.6972 | 4.6972 | 0.0 | 96.94 Neigh | 0.0051672 | 0.0051672 | 0.0051672 | 0.0 | 0.11 Comm | 0.036797 | 0.036797 | 0.036797 | 0.0 | 0.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1054 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439276 -2.9868726 -2.9868726 -6.865839 -2.440918 1.3099558 -19.466555 -2.9868726 0 1439300 -2.9870546 -2.9870546 -0.11080523 0.045754589 -0.5452758 0.16710552 -2.9870546 0 1439400 -2.9870736 -2.9870736 0.10823329 0.41085136 -0.01697704 -0.069174463 -2.9870736 0 1439500 -2.9870745 -2.9870745 0.041806066 -0.0098372093 0.32146947 -0.18621407 -2.9870745 0 1439600 -2.9870748 -2.9870748 -0.029643716 -0.011191852 0.014253063 -0.091992358 -2.9870748 0 1439700 -2.9870748 -2.9870748 -0.00028539902 0.0064016503 -0.0044718641 -0.0027859833 -2.9870748 0 1439800 -2.9870748 -2.9870748 0.00061420804 0.00033626097 0.00095272748 0.00055363566 -2.9870748 0 1439900 -2.9870748 -2.9870748 0.00011558962 5.3664472e-05 0.0001615907 0.0001315137 -2.9870748 0 1440000 -2.9870748 -2.9870748 1.4188887e-07 4.342637e-07 9.4831699e-07 -9.569141e-07 -2.9870748 0 1440100 -2.9870748 -2.9870748 2.8489269e-07 3.7689253e-07 1.2643384e-06 -7.8655282e-07 -2.9870748 0 1440200 -2.9870748 -2.9870748 1.5506243e-07 2.7398183e-07 1.9987993e-07 -8.6744635e-09 -2.9870748 0 1440300 -2.9870748 -2.9870748 2.3386937e-07 2.8846857e-07 3.849577e-07 2.8181847e-08 -2.9870748 0 1440340 -2.9870748 -2.9870748 -2.0011414e-09 1.4728073e-08 2.8144149e-08 -4.8875646e-08 -2.9870748 0 Loop time of 7.1705 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687257003 -2.98707484515 -2.98707484515 Force two-norm initial, final = 0.0279533 1.02907e-10 Force max component initial, final = 0.0267038 6.70531e-11 Final line search alpha, max atom move = 0.5 3.35265e-11 Iterations, force evaluations = 1064 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9582 | 6.9582 | 6.9582 | 0.0 | 97.04 Neigh | 0.0021439 | 0.0021439 | 0.0021439 | 0.0 | 0.03 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.75 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.02 Other | | 0.1554 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440340 -2.9885022 -2.9885022 -5.2918284 -3.4431293 2.2920525 -14.724408 -2.9885022 0 1440400 -2.9886134 -2.9886134 -0.15687315 -0.26333193 -0.1245561 -0.082731435 -2.9886134 0 1440500 -2.9886152 -2.9886152 0.077313769 0.074773543 0.015724055 0.14144371 -2.9886152 0 1440600 -2.9886155 -2.9886155 0.0031736103 0.038889443 -0.0011985924 -0.02817002 -2.9886155 0 1440700 -2.9886156 -2.9886156 -0.0038671348 -0.0055658302 -0.0041642795 -0.0018712948 -2.9886156 0 1440800 -2.9886156 -2.9886156 -0.0012221465 -0.0025214146 -0.0010304036 -0.00011462134 -2.9886156 0 1440900 -2.9886156 -2.9886156 -5.6817334e-06 -1.2003896e-06 1.0276776e-05 -2.6121586e-05 -2.9886156 0 1441000 -2.9886156 -2.9886156 1.7444069e-05 2.76867e-05 2.0736023e-05 3.9094845e-06 -2.9886156 0 1441059 -2.9886156 -2.9886156 -3.1751859e-07 1.5591229e-08 4.4506534e-08 -1.0126535e-06 -2.9886156 0 Loop time of 4.74939 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98850215905 -2.98861563165 -2.98861563165 Force two-norm initial, final = 0.0217031 1.48043e-09 Force max component initial, final = 0.0201889 1.38859e-09 Final line search alpha, max atom move = 0.5 6.94295e-10 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6055 | 4.6055 | 4.6055 | 0.0 | 96.97 Neigh | 0.0042627 | 0.0042627 | 0.0042627 | 0.0 | 0.09 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.75 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441059 -2.9893834 -2.9893834 -2.7189927 -4.1494314 3.5073237 -7.5148703 -2.9893834 0 1441100 -2.9894121 -2.9894121 0.073588656 0.021541115 0.21632427 -0.017099418 -2.9894121 0 1441200 -2.9894139 -2.9894139 -0.043693464 -0.072274065 -0.035062089 -0.023744238 -2.9894139 0 1441300 -2.989414 -2.989414 0.034090872 0.061904219 0.0062193215 0.034149076 -2.989414 0 1441400 -2.989414 -2.989414 -0.0040644074 -0.005609953 -0.0015616672 -0.0050216021 -2.989414 0 1441500 -2.989414 -2.989414 -0.0043499348 -0.0061896608 -0.0047355008 -0.0021246428 -2.989414 0 1441600 -2.989414 -2.989414 0.00028253143 -0.00030864733 0.00032905256 0.00082718905 -2.989414 0 1441700 -2.989414 -2.989414 9.3515628e-06 5.7339009e-07 2.1188448e-05 6.29285e-06 -2.989414 0 1441800 -2.989414 -2.989414 -4.5113251e-07 -4.2862568e-07 -1.9159173e-06 9.9114544e-07 -2.989414 0 1441900 -2.989414 -2.989414 6.7719006e-08 7.3113963e-08 -1.8465685e-08 1.4850874e-07 -2.989414 0 1441947 -2.989414 -2.989414 1.6475949e-08 5.2766949e-09 3.8727297e-09 4.0278424e-08 -2.989414 0 Loop time of 5.88337 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 = -2.98938344694 -2.98941397975 -2.98941397975 Force two-norm initial, final = 0.0130488 5.60077e-11 Force max component initial, final = 0.0103002 5.52099e-11 Final line search alpha, max atom move = 1 5.52099e-11 Iterations, force evaluations = 888 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7054 | 5.7054 | 5.7054 | 0.0 | 96.98 Neigh | 0.0043116 | 0.0043116 | 0.0043116 | 0.0 | 0.07 Comm | 0.044356 | 0.044356 | 0.044356 | 0.0 | 0.75 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.02 Other | | 0.1282 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52254 ave 52254 max 52254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52254 Ave neighs/atom = 450.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441947 -2.9894152 -2.9894152 -0.096161882 -4.7353543 4.355426 0.091442648 -2.9894152 0 1442000 -2.9894165 -2.9894165 -0.0020351393 -0.0019574688 -0.0019246347 -0.0022233143 -2.9894165 0 1442100 -2.9894165 -2.9894165 4.8712042e-06 -9.7330675e-06 -9.8590589e-06 3.4205739e-05 -2.9894165 0 Loop time of 1.011 on 1 procs for 153 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98941517708 -2.98941646283 -2.98941646283 Force two-norm initial, final = 0.00881785 9.15177e-08 Force max component initial, final = 0.00648936 4.68751e-08 Final line search alpha, max atom move = 0.5 2.34376e-08 Iterations, force evaluations = 153 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98191 | 0.98191 | 0.98191 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073287 | 0.0073287 | 0.0073287 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Other | | 0.02157 | | | 2.13 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: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442100 -2.9887494 -2.9887494 2.2713517 -4.6425685 4.9069084 6.5497151 -2.9887494 0 1442200 -2.9887716 -2.9887716 0.24875821 0.36873962 0.060728615 0.3168064 -2.9887716 0 1442300 -2.9887722 -2.9887722 0.041057918 0.078530519 -0.03570359 0.080346826 -2.9887722 0 1442400 -2.9887723 -2.9887723 -0.0098519382 -0.017365589 -0.027937183 0.015746957 -2.9887723 0 1442500 -2.9887723 -2.9887723 0.0068989041 -0.028535369 0.031392495 0.017839587 -2.9887723 0 1442600 -2.9887723 -2.9887723 -0.0013959264 -0.0053227717 -0.0013982254 0.0025332179 -2.9887723 0 1442700 -2.9887723 -2.9887723 0.00049988161 0.00018967094 -0.00013756651 0.0014475404 -2.9887723 0 1442800 -2.9887723 -2.9887723 -0.00010581206 -4.609705e-05 -0.00026285082 -8.4883053e-06 -2.9887723 0 1442900 -2.9887723 -2.9887723 7.722661e-06 -2.3318528e-06 2.6971476e-05 -1.4716403e-06 -2.9887723 0 1443000 -2.9887723 -2.9887723 5.2793508e-09 3.3695303e-09 2.1195432e-09 1.0348979e-08 -2.9887723 0 1443069 -2.9887723 -2.9887723 -8.389377e-10 -2.311859e-09 -3.9783326e-10 1.9287914e-10 -2.9887723 0 Loop time of 6.36558 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 = -2.98874936985 -2.98877226989 -2.98877226989 Force two-norm initial, final = 0.0131591 3.23904e-12 Force max component initial, final = 0.00897569 3.16933e-12 Final line search alpha, max atom move = 1 3.16933e-12 Iterations, force evaluations = 969 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1768 | 6.1768 | 6.1768 | 0.0 | 97.03 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.03 Comm | 0.047931 | 0.047931 | 0.047931 | 0.0 | 0.75 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.02 Other | | 0.1379 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443069 -2.9896927 -2.9896927 -3.5565854 -0.78612214 -0.27013508 -9.613499 -2.9896927 0 1443100 -2.9897353 -2.9897353 0.063653981 -1.7854063 0.91708413 1.0592841 -2.9897353 0 1443200 -2.9897379 -2.9897379 0.029578177 0.047991794 -0.0026571384 0.043399874 -2.9897379 0 1443300 -2.989738 -2.989738 0.005199516 0.0010900694 0.015733816 -0.0012253375 -2.989738 0 1443400 -2.989738 -2.989738 -0.0072393321 -0.00019950895 -0.011615391 -0.0099030967 -2.989738 0 1443500 -2.989738 -2.989738 2.2757556e-05 -0.00011315219 -0.00048985329 0.00067127815 -2.989738 0 1443600 -2.989738 -2.989738 1.6278348e-05 1.6587126e-05 3.5245062e-06 2.8723413e-05 -2.989738 0 1443700 -2.989738 -2.989738 2.5501084e-05 4.768818e-05 2.6146915e-05 2.6681566e-06 -2.989738 0 1443780 -2.989738 -2.989738 -2.44807e-08 -2.7498543e-08 -3.7286497e-08 -8.6570592e-09 -2.989738 0 Loop time of 4.66295 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98969272164 -2.98973796187 -2.98973796187 Force two-norm initial, final = 0.0137017 7.51107e-10 Force max component initial, final = 0.0131762 1.34274e-10 Final line search alpha, max atom move = 0.5 6.71368e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5238 | 4.5238 | 4.5238 | 0.0 | 97.02 Neigh | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.04 Comm | 0.035075 | 0.035075 | 0.035075 | 0.0 | 0.75 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.1013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443780 -2.988791 -2.988791 3.4563177 -4.6334408 5.4147298 9.5876641 -2.988791 0 1443800 -2.9888284 -2.9888284 0.015976916 -0.14965788 -0.44055638 0.63814501 -2.9888284 0 1443900 -2.988834 -2.988834 -0.07600114 -0.098422829 -0.066885855 -0.062694736 -2.988834 0 1444000 -2.9888342 -2.9888342 0.0040892106 0.021670177 0.11179852 -0.12120107 -2.9888342 0 1444100 -2.9888342 -2.9888342 0.0082363975 0.0098805679 0.026314677 -0.011486052 -2.9888342 0 1444200 -2.9888342 -2.9888342 -0.0025211245 -0.0034035668 -0.0015925102 -0.0025672963 -2.9888342 0 1444300 -2.9888342 -2.9888342 0.00039761252 0.00049277786 0.00047317633 0.00022688336 -2.9888342 0 1444350 -2.9888342 -2.9888342 -0.00030251813 -0.00068915623 0.00015683046 -0.00037522862 -2.9888342 0 Loop time of 3.79036 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98879100435 -2.98883419407 -2.98883419407 Force two-norm initial, final = 0.0167793 1.17956e-06 Force max component initial, final = 0.0131379 9.44742e-07 Final line search alpha, max atom move = 1 9.44742e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6748 | 3.6748 | 3.6748 | 0.0 | 96.95 Neigh | 0.0039189 | 0.0039189 | 0.0039189 | 0.0 | 0.10 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 0.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.08238 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444350 -2.9876642 -2.9876642 4.3212492 -4.0111944 5.1057239 11.869218 -2.9876642 0 1444400 -2.9877255 -2.9877255 0.6888671 0.97621682 0.26466347 0.825721 -2.9877255 0 1444500 -2.9877278 -2.9877278 -0.10411705 0.050284031 -0.16986557 -0.19276961 -2.9877278 0 1444600 -2.987728 -2.987728 0.0033414871 0.015247879 -0.029782944 0.024559527 -2.987728 0 1444700 -2.987728 -2.987728 0.011777886 0.05574495 -0.0046562804 -0.015755013 -2.987728 0 1444800 -2.987728 -2.987728 0.012805802 0.0066553032 -0.0058816924 0.037643796 -2.987728 0 1444900 -2.987728 -2.987728 4.1779417e-05 -0.0015246241 -0.00025450001 0.0019044624 -2.987728 0 1445000 -2.987728 -2.987728 -1.5828913e-05 -2.976655e-05 -3.4058216e-05 1.6338028e-05 -2.987728 0 1445057 -2.987728 -2.987728 3.3771806e-08 1.146291e-06 -9.5520293e-07 -8.9772623e-08 -2.987728 0 Loop time of 4.74637 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98766422112 -2.98772802945 -2.98772802945 Force two-norm initial, final = 0.0190928 1.34323e-08 Force max component initial, final = 0.0162675 3.34992e-09 Final line search alpha, max atom move = 0.5 1.67496e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6029 | 4.6029 | 4.6029 | 0.0 | 96.98 Neigh | 0.0039203 | 0.0039203 | 0.0039203 | 0.0 | 0.08 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.75 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.1032 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445057 -2.9865514 -2.9865514 4.2990111 -3.3808842 4.4147651 11.863152 -2.9865514 0 1445100 -2.9866132 -2.9866132 -0.2142928 -0.045197564 -0.38044073 -0.2172401 -2.9866132 0 1445200 -2.9866152 -2.9866152 0.01827386 0.0053683168 -0.0040486615 0.053501925 -2.9866152 0 1445300 -2.9866153 -2.9866153 -0.013389799 0.032468658 -0.024995871 -0.047642186 -2.9866153 0 1445400 -2.9866153 -2.9866153 0.0072722072 0.0036114662 0.0080531236 0.010152032 -2.9866153 0 1445500 -2.9866153 -2.9866153 -0.00061893239 9.6417151e-05 0.00051257251 -0.0024657868 -2.9866153 0 1445600 -2.9866153 -2.9866153 -7.9983675e-05 0.0002952887 0.00067062863 -0.0012058684 -2.9866153 0 1445700 -2.9866153 -2.9866153 2.5924246e-06 1.1659015e-05 4.0845135e-06 -7.9662549e-06 -2.9866153 0 1445800 -2.9866153 -2.9866153 -2.0326915e-06 -4.504388e-06 -1.5119061e-06 -8.1780472e-08 -2.9866153 0 1445900 -2.9866153 -2.9866153 1.1925285e-06 3.9788898e-08 -3.8337271e-06 7.3715237e-06 -2.9866153 0 1446000 -2.9866153 -2.9866153 -7.3400607e-08 1.6482619e-07 -4.4693728e-07 6.1909268e-08 -2.9866153 0 1446100 -2.9866153 -2.9866153 4.2665883e-08 6.6377066e-08 1.721306e-08 4.4407523e-08 -2.9866153 0 1446200 -2.9866153 -2.9866153 1.1147591e-08 2.0461459e-08 1.9513698e-08 -6.5323847e-09 -2.9866153 0 1446246 -2.9866153 -2.9866153 -3.2896813e-09 -1.1668013e-08 1.3574703e-09 4.4149817e-10 -2.9866153 0 Loop time of 7.84808 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98655137258 -2.9866152648 -2.9866152648 Force two-norm initial, final = 0.0185357 1.617e-11 Force max component initial, final = 0.0162632 1.60019e-11 Final line search alpha, max atom move = 1 1.60019e-11 Iterations, force evaluations = 1189 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6117 | 7.6117 | 7.6117 | 0.0 | 96.99 Neigh | 0.0056975 | 0.0056975 | 0.0056975 | 0.0 | 0.07 Comm | 0.059177 | 0.059177 | 0.059177 | 0.0 | 0.75 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.02 Other | | 0.17 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446246 -2.9855735 -2.9855735 3.936417 -2.5831959 3.6742986 10.718148 -2.9855735 0 1446300 -2.9856238 -2.9856238 -0.11558532 0.67579155 -0.018470216 -1.0040773 -2.9856238 0 1446400 -2.9856247 -2.9856247 0.0070758553 -0.0037785586 0.022442331 0.0025637931 -2.9856247 0 1446500 -2.9856247 -2.9856247 -0.00056469626 -0.006273976 0.00049560678 0.0040842804 -2.9856247 0 1446600 -2.9856247 -2.9856247 -4.1295408e-05 -0.00023749271 -1.3520702e-06 0.00011495856 -2.9856247 0 1446606 -2.9856247 -2.9856247 -6.3550402e-06 -1.6935469e-05 1.6063055e-05 -1.8192707e-05 -2.9856247 0 Loop time of 2.34665 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98557349283 -2.98562468128 -2.98562468128 Force two-norm initial, final = 0.0164483 4.56206e-07 Force max component initial, final = 0.0146973 1.17754e-07 Final line search alpha, max atom move = 0.5 5.88771e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2742 | 2.2742 | 2.2742 | 0.0 | 96.91 Neigh | 0.0035622 | 0.0035622 | 0.0035622 | 0.0 | 0.15 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.02 Other | | 0.0507 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52216 ave 52216 max 52216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52216 Ave neighs/atom = 450.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446606 -2.9847966 -2.9847966 3.1212589 -1.8972294 2.7071259 8.5538801 -2.9847966 0 1446700 -2.9848294 -2.9848294 0.1476758 -0.17096258 0.53526807 0.078721918 -2.9848294 0 1446800 -2.9848296 -2.9848296 -0.007071979 -0.0073698021 -0.0095848032 -0.0042613317 -2.9848296 0 1446900 -2.9848296 -2.9848296 0.012653727 0.024005773 0.0023896969 0.011565713 -2.9848296 0 1446966 -2.9848296 -2.9848296 1.4905366e-06 -3.7523251e-06 9.3235638e-06 -1.0996288e-06 -2.9848296 0 Loop time of 2.36423 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98479663618 -2.9848295594 -2.9848295594 Force two-norm initial, final = 0.0129911 2.05569e-07 Force max component initial, final = 0.0117323 4.62693e-08 Final line search alpha, max atom move = 0.5 2.31347e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2899 | 2.2899 | 2.2899 | 0.0 | 96.86 Neigh | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 0.20 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.76 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Other | | 0.0512 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446966 -2.9842521 -2.9842521 2.2043972 -1.238917 1.8283792 6.0237294 -2.9842521 0 1447000 -2.9842676 -2.9842676 0.15049599 -0.46627208 -0.36986283 1.2876229 -2.9842676 0 1447100 -2.9842685 -2.9842685 -0.029580382 -0.11823656 -0.065451241 0.094946658 -2.9842685 0 1447200 -2.9842685 -2.9842685 -0.018285214 -0.021096249 -0.018228257 -0.015531136 -2.9842685 0 1447300 -2.9842685 -2.9842685 -0.0025316855 0.0021036822 0.00068752302 -0.010386262 -2.9842685 0 1447400 -2.9842685 -2.9842685 -0.002072538 -0.0020055245 -0.0016903448 -0.0025217447 -2.9842685 0 1447500 -2.9842685 -2.9842685 -0.0007608994 -0.0013674726 -0.0002466837 -0.00066854185 -2.9842685 0 1447514 -2.9842685 -2.9842685 -0.0004499439 -0.00043520851 -0.00044481501 -0.00046980819 -2.9842685 0 Loop time of 3.59682 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98425206193 -2.98426852835 -2.98426852835 Force two-norm initial, final = 0.00909102 1.12028e-06 Force max component initial, final = 0.00826361 6.44494e-07 Final line search alpha, max atom move = 1 6.44494e-07 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4891 | 3.4891 | 3.4891 | 0.0 | 97.01 Neigh | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.06 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 0.75 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.02 Other | | 0.07782 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 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 : 1447514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447514 -2.9839579 -2.9839579 1.123854 -0.78767171 0.95227929 3.2069546 -2.9839579 0 1447600 -2.9839626 -2.9839626 0.19364899 0.22402351 0.151103 0.20582047 -2.9839626 0 1447700 -2.9839627 -2.9839627 -0.076321391 -0.13791727 -0.010067424 -0.08097948 -2.9839627 0 1447800 -2.9839628 -2.9839628 0.0036901744 0.0014473621 0.01280013 -0.0031769693 -2.9839628 0 1447900 -2.9839628 -2.9839628 -0.010134051 -0.009878986 -0.013169312 -0.007353854 -2.9839628 0 1448000 -2.9839628 -2.9839628 0.00049399823 0.00066868998 0.00050594917 0.00030735555 -2.9839628 0 1448100 -2.9839628 -2.9839628 -0.00031463227 -0.00012331233 -0.00031182879 -0.00050875567 -2.9839628 0 1448200 -2.9839628 -2.9839628 7.8465578e-07 4.1783912e-07 -9.0499696e-08 2.0266279e-06 -2.9839628 0 1448220 -2.9839628 -2.9839628 -8.4333704e-10 2.1639751e-09 -2.0010638e-08 1.5316652e-08 -2.9839628 0 Loop time of 4.67361 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98395790806 -2.98396276961 -2.98396276961 Force two-norm initial, final = 0.00487396 8.87145e-10 Force max component initial, final = 0.00440007 1.75785e-10 Final line search alpha, max atom move = 0.5 8.78927e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5366 | 4.5366 | 4.5366 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 0.75 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.02 Other | | 0.1011 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448220 -2.9839193 -2.9839193 0.13998639 -0.17321412 0.12764289 0.46553039 -2.9839193 0 1448300 -2.9839194 -2.9839194 0.011290947 0.02697326 0.021895781 -0.0149962 -2.9839194 0 1448400 -2.9839194 -2.9839194 0.00036525888 -0.00085969069 8.8370977e-05 0.0018670964 -2.9839194 0 1448500 -2.9839194 -2.9839194 -4.0503065e-06 -3.8216999e-06 -2.1326954e-06 -6.1965241e-06 -2.9839194 0 1448513 -2.9839194 -2.9839194 4.5143015e-06 3.1145006e-06 -1.813038e-07 1.0609708e-05 -2.9839194 0 Loop time of 1.94767 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98391933358 -2.98391944431 -2.98391944431 Force two-norm initial, final = 0.000728238 1.53139e-08 Force max component initial, final = 0.000638773 1.4558e-08 Final line search alpha, max atom move = 1 1.4558e-08 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8907 | 1.8907 | 1.8907 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 0.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Other | | 0.04201 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448513 -2.9841358 -2.9841358 -0.78727296 0.52503565 -0.65164581 -2.2352087 -2.9841358 0 1448600 -2.9841381 -2.9841381 -0.033498208 -0.053050576 -0.013450372 -0.033993677 -2.9841381 0 1448700 -2.9841381 -2.9841381 0.00040858614 0.0020050994 -0.001040167 0.00026082604 -2.9841381 0 1448800 -2.9841381 -2.9841381 0.00015146903 -0.00039809091 0.00067551845 0.00017697954 -2.9841381 0 1448866 -2.9841381 -2.9841381 -4.3587562e-06 3.6705622e-05 1.6703583e-05 -6.6485474e-05 -2.9841381 0 Loop time of 2.32296 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9841357697 -2.98413811151 -2.98413811151 Force two-norm initial, final = 0.00337955 1.17585e-07 Force max component initial, final = 0.00306705 9.12289e-08 Final line search alpha, max atom move = 0.5 4.56144e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2549 | 2.2549 | 2.2549 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.02 Other | | 0.05026 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448866 -2.984605 -2.984605 -1.7799842 1.0472486 -1.4795058 -4.9076956 -2.984605 0 1448900 -2.9846152 -2.9846152 0.016224554 -0.42560623 0.026143372 0.44813652 -2.9846152 0 1449000 -2.9846163 -2.9846163 0.088892924 0.0043347662 0.070490946 0.19185306 -2.9846163 0 1449100 -2.9846163 -2.9846163 -0.0078786882 -0.0038766391 0.016716139 -0.036475565 -2.9846163 0 1449200 -2.9846163 -2.9846163 -0.00086973141 -0.0067524535 -0.00082968556 0.0049729448 -2.9846163 0 1449300 -2.9846163 -2.9846163 -0.0052144813 -0.0033235473 -0.0027345993 -0.0095852975 -2.9846163 0 1449400 -2.9846163 -2.9846163 -0.00026604357 0.00011968971 0.0001704076 -0.001088228 -2.9846163 0 1449500 -2.9846163 -2.9846163 -3.7184259e-07 6.0367615e-06 5.3571372e-06 -1.2509426e-05 -2.9846163 0 1449572 -2.9846163 -2.9846163 -4.5569343e-09 -2.5818361e-08 1.6215705e-08 -4.0681472e-09 -2.9846163 0 Loop time of 4.65117 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98460497693 -2.98461628859 -2.98461628859 Force two-norm initial, final = 0.00740426 3.38558e-09 Force max component initial, final = 0.00673375 7.46491e-10 Final line search alpha, max atom move = 0.5 3.73246e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5146 | 4.5146 | 4.5146 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034934 | 0.034934 | 0.034934 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.1008 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449572 -2.9853133 -2.9853133 -2.5973965 1.6066624 -2.2054314 -7.1934203 -2.9853133 0 1449600 -2.9853357 -2.9853357 0.15936157 -1.1911382 0.54626153 1.1229614 -2.9853357 0 1449700 -2.9853383 -2.9853383 -0.05485175 -0.18950363 -0.0040293855 0.028977762 -2.9853383 0 1449800 -2.9853386 -2.9853386 -0.004767686 -0.014297984 -0.0090975936 0.0090925199 -2.9853386 0 1449900 -2.9853386 -2.9853386 -0.0087039691 -0.010734237 -0.014875755 -0.00050191561 -2.9853386 0 1450000 -2.9853386 -2.9853386 -0.0014895178 -0.0026062416 -0.001651672 -0.00021063983 -2.9853386 0 1450100 -2.9853386 -2.9853386 6.9905347e-06 -4.1801853e-05 1.0339206e-05 5.2434252e-05 -2.9853386 0 1450200 -2.9853386 -2.9853386 1.195993e-06 7.1333848e-07 1.541329e-06 1.3333115e-06 -2.9853386 0 1450275 -2.9853386 -2.9853386 -4.0901681e-09 -3.4695262e-09 -4.8610119e-09 -3.9399661e-09 -2.9853386 0 Loop time of 4.66305 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98531328998 -2.98533861489 -2.98533861489 Force two-norm initial, final = 0.0108971 1.76624e-11 Force max component initial, final = 0.00986878 6.66793e-12 Final line search alpha, max atom move = 0.5 3.33397e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5242 | 4.5242 | 4.5242 | 0.0 | 97.02 Neigh | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.05 Comm | 0.034926 | 0.034926 | 0.034926 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1450275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450275 -2.9862307 -2.9862307 -3.3101991 2.1912787 -2.9609134 -9.1609627 -2.9862307 0 1450300 -2.9862666 -2.9862666 0.87993383 0.73207415 0.80109371 1.1066336 -2.9862666 0 1450400 -2.9862717 -2.9862717 0.082674017 0.3379239 0.069339199 -0.15924105 -2.9862717 0 1450500 -2.9862726 -2.9862726 -0.10248719 -0.066775406 -0.13077145 -0.10991472 -2.9862726 0 1450600 -2.9862727 -2.9862727 0.0044581028 -0.0096487945 -0.010297452 0.033320555 -2.9862727 0 1450700 -2.9862727 -2.9862727 -0.0017903867 0.0043702327 -0.0095365812 -0.0002048116 -2.9862727 0 1450800 -2.9862727 -2.9862727 0.016409898 0.031169884 0.011546624 0.0065131844 -2.9862727 0 1450900 -2.9862727 -2.9862727 0.00018178324 -1.5698441e-05 0.00025378747 0.00030726069 -2.9862727 0 1450986 -2.9862727 -2.9862727 3.7323524e-08 -1.3974555e-07 3.9240428e-07 -1.4068815e-07 -2.9862727 0 Loop time of 4.74103 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98623074651 -2.98627272574 -2.98627272574 Force two-norm initial, final = 0.0139811 9.18201e-09 Force max component initial, final = 0.0125659 1.80594e-09 Final line search alpha, max atom move = 0.5 9.02968e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5997 | 4.5997 | 4.5997 | 0.0 | 97.02 Neigh | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.04 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.02 Other | | 0.1031 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1450986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450986 -2.9873041 -2.9873041 -3.8519374 2.7411817 -3.7189724 -10.578022 -2.9873041 0 1451000 -2.9873504 -2.9873504 0.77781633 0.73729985 0.13058087 1.4655683 -2.9873504 0 1451100 -2.987359 -2.987359 -0.016410841 -0.27990506 0.4113346 -0.18066206 -2.987359 0 1451200 -2.9873606 -2.9873606 -0.039007122 0.12685824 -0.14947455 -0.094405058 -2.9873606 0 1451300 -2.9873607 -2.9873607 0.0099606296 0.039678308 -0.054028498 0.044232078 -2.9873607 0 1451400 -2.9873607 -2.9873607 -0.0081706747 -0.0074206806 -0.0022115954 -0.014879748 -2.9873607 0 1451500 -2.9873607 -2.9873607 0.0075305783 0.0084568025 0.0072941269 0.0068408053 -2.9873607 0 1451600 -2.9873607 -2.9873607 -0.00052599724 -0.00034559907 -0.00077315585 -0.00045923682 -2.9873607 0 1451700 -2.9873607 -2.9873607 -7.1085569e-07 1.295767e-06 -6.4280766e-06 2.9997426e-06 -2.9873607 0 1451701 -2.9873607 -2.9873607 -7.1085569e-07 1.295767e-06 -6.4280766e-06 2.9997426e-06 -2.9873607 0 Loop time of 4.71376 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98730411364 -2.98736074067 -2.98736074067 Force two-norm initial, final = 0.0163291 4.07369e-08 Force max component initial, final = 0.0145065 8.81371e-09 Final line search alpha, max atom move = 0.5 4.40686e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5735 | 4.5735 | 4.5735 | 0.0 | 97.03 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.04 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 0.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.1019 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451701 -2.9884347 -2.9884347 -3.9346256 3.3906456 -4.354533 -10.839989 -2.9884347 0 1451800 -2.9884947 -2.9884947 0.24909902 -0.51841176 0.47100904 0.79469979 -2.9884947 0 1451900 -2.9884962 -2.9884962 0.039400653 0.045919903 -0.13319633 0.20547838 -2.9884962 0 1452000 -2.9884962 -2.9884962 0.0087545962 0.034707907 0.0081719586 -0.016616077 -2.9884962 0 1452100 -2.9884963 -2.9884963 0.00094386503 -0.0052240292 0.017227055 -0.0091714304 -2.9884963 0 1452200 -2.9884963 -2.9884963 -0.0063513559 -0.0060035129 -0.007929057 -0.0051214978 -2.9884963 0 1452300 -2.9884963 -2.9884963 5.6279766e-05 -0.00050720681 -0.0020423236 0.0027183697 -2.9884963 0 1452400 -2.9884963 -2.9884963 0.00051923191 0.00033589875 0.00088997209 0.0003318249 -2.9884963 0 1452408 -2.9884963 -2.9884963 -1.4413428e-06 7.9738356e-07 -6.1997926e-06 1.0783808e-06 -2.9884963 0 Loop time of 4.69603 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98843469278 -2.98849626155 -2.98849626155 Force two-norm initial, final = 0.0171897 1.5459e-07 Force max component initial, final = 0.014862 2.63838e-08 Final line search alpha, max atom move = 0.5 1.31919e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5514 | 4.5514 | 4.5514 | 0.0 | 96.92 Neigh | 0.0063949 | 0.0063949 | 0.0063949 | 0.0 | 0.14 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 0.76 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.02 Other | | 0.1017 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452408 -2.9894588 -2.9894588 -3.4679937 4.0882095 -4.8586498 -9.6335409 -2.9894588 0 1452500 -2.9895072 -2.9895072 -0.25412038 -0.39018963 -0.52743038 0.15525889 -2.9895072 0 1452600 -2.9895081 -2.9895081 0.078482066 0.030561563 0.11751838 0.087366252 -2.9895081 0 1452700 -2.9895082 -2.9895082 -0.0055179782 -0.021277446 0.037273296 -0.032549784 -2.9895082 0 1452800 -2.9895082 -2.9895082 -0.0041520459 -0.0028215563 -0.0033685454 -0.0062660359 -2.9895082 0 1452900 -2.9895082 -2.9895082 -0.0073402523 -0.0051638774 -0.011054059 -0.0058028203 -2.9895082 0 1453000 -2.9895082 -2.9895082 -9.7056987e-05 -2.839524e-05 -0.00018701689 -7.5758832e-05 -2.9895082 0 1453100 -2.9895082 -2.9895082 -0.0001510266 -0.00039274132 -0.0002643842 0.00020404571 -2.9895082 0 1453121 -2.9895082 -2.9895082 -2.4684095e-06 2.7011395e-05 7.3178518e-05 -0.00010759514 -2.9895082 0 Loop time of 4.70788 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98945875309 -2.98950817979 -2.98950817979 Force two-norm initial, final = 0.016249 2.24276e-07 Force max component initial, final = 0.0132045 1.47488e-07 Final line search alpha, max atom move = 0.5 7.37438e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5652 | 4.5652 | 4.5652 | 0.0 | 96.97 Neigh | 0.0039444 | 0.0039444 | 0.0039444 | 0.0 | 0.08 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.02 Other | | 0.1021 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453121 -2.9901334 -2.9901334 -2.2160817 4.6985941 -5.0954257 -6.2514134 -2.9901334 0 1453200 -2.9901545 -2.9901545 0.20946636 0.38963202 0.13007786 0.10868918 -2.9901545 0 1453300 -2.990155 -2.990155 0.020856659 0.021856987 0.01166796 0.029045029 -2.990155 0 1453400 -2.990155 -2.990155 0.0057096568 0.0027863104 0.0017068848 0.012635775 -2.990155 0 1453500 -2.990155 -2.990155 0.0003754537 0.0013317891 0.00081560151 -0.0010210295 -2.990155 0 1453600 -2.990155 -2.990155 -3.7070251e-05 -0.00015744071 2.3422656e-05 2.2807299e-05 -2.990155 0 1453700 -2.990155 -2.990155 6.6958593e-05 0.00025662399 -8.1504473e-05 2.5756258e-05 -2.990155 0 1453800 -2.990155 -2.990155 -1.8070973e-05 -4.0685579e-05 2.9890357e-06 -1.6516375e-05 -2.990155 0 1453827 -2.990155 -2.990155 -3.2729223e-09 -8.4561709e-07 5.5943308e-07 2.7636524e-07 -2.990155 0 Loop time of 4.75447 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99013335813 -2.99015502852 -2.99015502852 Force two-norm initial, final = 0.0130211 1.33871e-08 Force max component initial, final = 0.00856678 3.02093e-09 Final line search alpha, max atom move = 0.5 1.51046e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6133 | 4.6133 | 4.6133 | 0.0 | 97.03 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.07 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 0.73 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.1018 | | | 2.14 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: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453827 -2.9901721 -2.9901721 0.051619356 5.1740568 -4.9197793 -0.099419395 -2.9901721 0 1453900 -2.9901737 -2.9901737 -0.0026282285 -0.0037321208 -0.0048673918 0.00071482696 -2.9901737 0 1454000 -2.9901737 -2.9901737 -2.8569455e-05 -7.5832945e-05 4.1582141e-06 -1.4033634e-05 -2.9901737 0 1454100 -2.9901737 -2.9901737 -2.3041991e-06 4.4654988e-07 1.2814107e-06 -8.6405578e-06 -2.9901737 0 1454180 -2.9901737 -2.9901737 1.4978044e-09 2.5167207e-09 5.0494113e-09 -3.072719e-09 -2.9901737 0 Loop time of 2.33791 on 1 procs for 353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99017210161 -2.99017368586 -2.99017368586 Force two-norm initial, final = 0.00978423 9.75679e-12 Force max component initial, final = 0.00708944 6.92019e-12 Final line search alpha, max atom move = 0.5 3.4601e-12 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 0.75 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.05042 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454180 -2.989363 -2.989363 2.9269212 5.2126381 -4.3007589 7.8688843 -2.989363 0 1454200 -2.9893904 -2.9893904 0.87724145 0.71651092 -0.027377879 1.9425913 -2.9893904 0 1454300 -2.9893932 -2.9893932 0.11802391 0.36323084 0.33348681 -0.3426459 -2.9893932 0 1454400 -2.9893935 -2.9893935 -0.03218654 -0.03229928 -0.026521475 -0.037738866 -2.9893935 0 1454500 -2.9893935 -2.9893935 0.0005899929 -0.0080257736 -0.0025745399 0.012370292 -2.9893935 0 1454600 -2.9893935 -2.9893935 -0.00052198397 -0.00095039424 -0.00023356252 -0.00038199515 -2.9893935 0 1454700 -2.9893935 -2.9893935 -9.125718e-05 0.00012570459 -0.0003176069 -8.1869229e-05 -2.9893935 0 1454800 -2.9893935 -2.9893935 -6.4281305e-06 3.5867094e-07 -1.1631754e-05 -8.0113084e-06 -2.9893935 0 1454859 -2.9893935 -2.9893935 1.2514103e-07 2.6485316e-07 -1.9274489e-08 1.2984442e-07 -2.9893935 0 Loop time of 4.52637 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98936296167 -2.98939349468 -2.98939349468 Force two-norm initial, final = 0.0145427 5.67828e-10 Force max component initial, final = 0.0107819 3.62905e-10 Final line search alpha, max atom move = 1 3.62905e-10 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3917 | 4.3917 | 4.3917 | 0.0 | 97.02 Neigh | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.04 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 0.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.09789 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 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 : 1454859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454859 -2.9877222 -2.9877222 6.0081973 4.7470699 -3.2955982 16.57312 -2.9877222 0 1454900 -2.9878368 -2.9878368 1.3499915 1.1666143 1.2475882 1.635772 -2.9878368 0 1455000 -2.987845 -2.987845 -0.038282511 0.29342126 0.026628061 -0.43489686 -2.987845 0 1455100 -2.9878456 -2.9878456 0.01817726 0.05880195 0.080774943 -0.085045113 -2.9878456 0 1455200 -2.9878456 -2.9878456 -0.019068975 0.002212072 -0.017425579 -0.041993418 -2.9878456 0 1455300 -2.9878456 -2.9878456 -0.0050721677 -0.0039648303 -0.022279723 0.011028051 -2.9878456 0 1455400 -2.9878456 -2.9878456 -0.004617101 0.00034549051 -0.0064744959 -0.0077222977 -2.9878456 0 1455498 -2.9878456 -2.9878456 -0.00084479409 -0.00075265392 -0.0012620519 -0.00051967643 -2.9878456 0 Loop time of 4.2773 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98772217011 -2.98784562615 -2.98784562615 Force two-norm initial, final = 0.0249052 2.20117e-06 Force max component initial, final = 0.0227121 1.73036e-06 Final line search alpha, max atom move = 1 1.73036e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1454 | 4.1454 | 4.1454 | 0.0 | 96.92 Neigh | 0.006413 | 0.006413 | 0.006413 | 0.0 | 0.15 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 0.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.09245 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455498 -2.9855144 -2.9855144 8.5031194 3.7801633 -2.2118371 23.941032 -2.9855144 0 1455500 -2.9855299 -2.9855299 0.33379549 1.9114195 3.052851 -3.9628841 -2.9855299 0 1455600 -2.9857521 -2.9857521 0.34927343 0.74727792 0.2068653 0.093677083 -2.9857521 0 1455700 -2.9857526 -2.9857526 0.0069851658 -0.036509576 0.019191031 0.038274042 -2.9857526 0 1455800 -2.9857527 -2.9857527 -0.036793311 -0.014255275 -0.049338504 -0.046786153 -2.9857527 0 1455900 -2.9857527 -2.9857527 0.005902952 0.0032002518 0.0047559736 0.0097526305 -2.9857527 0 1456000 -2.9857527 -2.9857527 -0.00054505166 -0.00013563183 -0.00087178328 -0.00062773986 -2.9857527 0 1456039 -2.9857527 -2.9857527 3.5619795e-08 -7.996528e-07 2.2364761e-07 6.8286458e-07 -2.9857527 0 Loop time of 3.5932 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98551441182 -2.98575270191 -2.98575270191 Force two-norm initial, final = 0.0345947 8.77915e-09 Force max component initial, final = 0.0328203 1.54333e-09 Final line search alpha, max atom move = 0.5 7.71665e-10 Iterations, force evaluations = 541 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4809 | 3.4809 | 3.4809 | 0.0 | 96.87 Neigh | 0.0067356 | 0.0067356 | 0.0067356 | 0.0 | 0.19 Comm | 0.027439 | 0.027439 | 0.027439 | 0.0 | 0.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.01 Other | | 0.07751 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456039 -2.9830844 -2.9830844 9.6578433 2.3956621 -1.3283911 27.906259 -2.9830844 0 1456100 -2.9833913 -2.9833913 -0.066321139 -0.55995539 -0.19616649 0.55715846 -2.9833913 0 1456200 -2.9833977 -2.9833977 -0.012638089 -0.0001094576 -0.034920233 -0.0028845772 -2.9833977 0 1456300 -2.9833978 -2.9833978 -0.053253476 -0.074177832 0.026004172 -0.11158677 -2.9833978 0 1456400 -2.9833978 -2.9833978 0.0010026919 0.0035393602 0.0020039421 -0.0025352267 -2.9833978 0 1456500 -2.9833978 -2.9833978 -5.4888235e-05 -0.00010754207 -9.0959298e-05 3.3836665e-05 -2.9833978 0 1456600 -2.9833978 -2.9833978 2.3357739e-05 3.6657525e-05 -2.2100887e-05 5.5516577e-05 -2.9833978 0 1456700 -2.9833978 -2.9833978 4.9748656e-06 4.20417e-06 9.1332337e-06 1.5871931e-06 -2.9833978 0 1456800 -2.9833978 -2.9833978 -2.9492841e-07 -8.7482387e-07 -4.8348679e-08 3.8387322e-08 -2.9833978 0 1456900 -2.9833978 -2.9833978 3.8533482e-08 -3.2529533e-08 1.1888891e-07 2.9241072e-08 -2.9833978 0 1457000 -2.9833978 -2.9833978 4.7726601e-09 2.2359307e-08 -1.6329167e-08 8.2878395e-09 -2.9833978 0 1457100 -2.9833978 -2.9833978 -5.4735725e-09 -5.6473645e-09 -8.3226643e-09 -2.4506889e-09 -2.9833978 0 1457200 -2.9833978 -2.9833978 1.1423142e-11 2.8573783e-10 5.948932e-10 -8.463616e-10 -2.9833978 0 1457241 -2.9833978 -2.9833978 -9.2506296e-11 -7.8983049e-11 1.9310938e-10 -3.9164522e-10 -2.9833978 0 Loop time of 7.88583 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 = -2.98308440756 -2.98339781013 -2.98339781013 Force two-norm initial, final = 0.0398941 6.17403e-13 Force max component initial, final = 0.0382747 5.37106e-13 Final line search alpha, max atom move = 1 5.37106e-13 Iterations, force evaluations = 1202 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6462 | 7.6462 | 7.6462 | 0.0 | 96.96 Neigh | 0.0065117 | 0.0065117 | 0.0065117 | 0.0 | 0.08 Comm | 0.059923 | 0.059923 | 0.059923 | 0.0 | 0.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.02 Other | | 0.1717 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457241 -2.9806874 -2.9806874 9.950763 1.1757393 -0.66221805 29.338768 -2.9806874 0 1457300 -2.981009 -2.981009 0.36765601 -0.24957623 0.57025816 0.7822861 -2.981009 0 1457400 -2.9810195 -2.9810195 -0.043150064 -0.090264398 0.15668032 -0.19586611 -2.9810195 0 1457500 -2.9810212 -2.9810212 -0.043806362 -0.12146023 0.062095931 -0.072054789 -2.9810212 0 1457600 -2.9810216 -2.9810216 -0.037916087 -0.013901112 -0.064745965 -0.035101182 -2.9810216 0 1457700 -2.9810217 -2.9810217 -0.0010693561 -0.00021240737 -0.0033043344 0.00030867338 -2.9810217 0 1457767 -2.9810217 -2.9810217 3.5201464e-05 -6.143497e-06 4.95266e-05 6.2221289e-05 -2.9810217 0 Loop time of 3.484 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98068741094 -2.98102167771 -2.98102167771 Force two-norm initial, final = 0.0417619 2.06871e-07 Force max component initial, final = 0.0402623 8.53814e-08 Final line search alpha, max atom move = 1 8.53814e-08 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3723 | 3.3723 | 3.3723 | 0.0 | 96.79 Neigh | 0.0084889 | 0.0084889 | 0.0084889 | 0.0 | 0.24 Comm | 0.026653 | 0.026653 | 0.026653 | 0.0 | 0.77 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.02 Other | | 0.07588 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457767 -2.97847 -2.97847 9.4152015 0.1127409 -0.26797678 28.40084 -2.97847 0 1457800 -2.9787607 -2.9787607 1.9939788 1.263278 -0.89665863 5.6153172 -2.9787607 0 1457900 -2.9787769 -2.9787769 0.082757985 0.11397302 -0.19590487 0.3302058 -2.9787769 0 1458000 -2.9787782 -2.9787782 -0.045119651 -0.067816252 0.25318118 -0.32072388 -2.9787782 0 1458100 -2.9787784 -2.9787784 -0.0017197316 -0.010244041 -0.011941409 0.017026255 -2.9787784 0 1458200 -2.9787784 -2.9787784 -0.018553297 -0.036311701 -0.015866242 -0.0034819481 -2.9787784 0 1458300 -2.9787784 -2.9787784 -0.0027755407 -0.0016910887 -0.0054689219 -0.0011666115 -2.9787784 0 1458400 -2.9787784 -2.9787784 -0.00068219158 -3.9282812e-05 -0.00073299182 -0.0012743001 -2.9787784 0 1458473 -2.9787784 -2.9787784 9.9582818e-08 1.9310314e-06 1.7316199e-07 -1.8054449e-06 -2.9787784 0 Loop time of 4.68151 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97846996121 -2.97877844015 -2.97877844015 Force two-norm initial, final = 0.0403766 6.58291e-08 Force max component initial, final = 0.0389989 1.366e-08 Final line search alpha, max atom move = 0.5 6.83002e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5348 | 4.5348 | 4.5348 | 0.0 | 96.87 Neigh | 0.0085862 | 0.0085862 | 0.0085862 | 0.0 | 0.18 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1015 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 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 : 1458473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458473 -2.9764905 -2.9764905 8.6441984 -0.46280069 -0.013660384 26.409056 -2.9764905 0 1458500 -2.976737 -2.976737 0.35208486 0.41691811 0.37804948 0.261287 -2.976737 0 1458600 -2.976753 -2.976753 -0.025138137 -0.044870644 -0.0030068341 -0.027536934 -2.976753 0 1458700 -2.9767531 -2.9767531 0.016660812 0.04463394 0.036023709 -0.030675214 -2.9767531 0 1458800 -2.9767531 -2.9767531 0.00099927882 0.00053509602 0.0055945955 -0.0031318551 -2.9767531 0 1458898 -2.9767531 -2.9767531 9.0314006e-05 6.3097971e-05 0.00025404936 -4.6205317e-05 -2.9767531 0 Loop time of 2.80296 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97649050858 -2.97675309011 -2.97675309011 Force two-norm initial, final = 0.037518 4.24359e-07 Force max component initial, final = 0.0362855 3.49237e-07 Final line search alpha, max atom move = 0.5 1.74619e-07 Iterations, force evaluations = 425 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7154 | 2.7154 | 2.7154 | 0.0 | 96.87 Neigh | 0.0059259 | 0.0059259 | 0.0059259 | 0.0 | 0.21 Comm | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.02 Other | | 0.0602 | | | 2.15 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: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458898 -2.9747745 -2.9747745 7.5895282 -0.80571718 0.093179362 23.481123 -2.9747745 0 1458900 -2.9747887 -2.9747887 0.47682326 2.4268252 2.3823265 -3.3786819 -2.9747887 0 1459000 -2.9749783 -2.9749783 -0.66665063 -0.28092128 -1.3209866 -0.39804401 -2.9749783 0 1459100 -2.9749825 -2.9749825 -0.078026758 -0.29744715 0.064214553 -0.00084768177 -2.9749825 0 1459200 -2.9749827 -2.9749827 0.013168923 0.08303333 0.053861787 -0.097388349 -2.9749827 0 1459300 -2.9749828 -2.9749828 -0.10008972 -0.18004424 -0.10443649 -0.015788413 -2.9749828 0 1459400 -2.9749828 -2.9749828 -0.012677273 -0.018077377 -0.036651727 0.016697284 -2.9749828 0 1459500 -2.9749828 -2.9749828 0.0032009901 -0.001277431 0.013825748 -0.0029453469 -2.9749828 0 1459600 -2.9749828 -2.9749828 -0.00043177041 0.00033834873 -0.0016715613 3.7901401e-05 -2.9749828 0 1459700 -2.9749828 -2.9749828 -0.0007504037 -0.0010240376 -0.0006709736 -0.0005561999 -2.9749828 0 1459800 -2.9749828 -2.9749828 -6.5909251e-05 1.5003456e-06 0.00044744687 -0.00064667497 -2.9749828 0 1459900 -2.9749828 -2.9749828 9.9522654e-05 0.00010483757 0.00018639284 7.3375566e-06 -2.9749828 0 1459958 -2.9749828 -2.9749828 3.3693288e-08 1.5833102e-08 -1.2670906e-07 2.1195582e-07 -2.9749828 0 Loop time of 6.99377 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97477448041 -2.97498281496 -2.97498281496 Force two-norm initial, final = 0.0333635 5.37431e-09 Force max component initial, final = 0.0322811 1.17839e-09 Final line search alpha, max atom move = 0.5 5.89195e-10 Iterations, force evaluations = 1060 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7792 | 6.7792 | 6.7792 | 0.0 | 96.93 Neigh | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 0.12 Comm | 0.053161 | 0.053161 | 0.053161 | 0.0 | 0.76 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.152 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459958 -2.9733162 -2.9733162 6.4108784 -1.0944323 0.11105134 20.216016 -2.9733162 0 1460000 -2.973462 -2.973462 -0.89424703 -0.31730286 -0.62674112 -1.7386971 -2.973462 0 1460100 -2.9734722 -2.9734722 0.012094066 0.0029349131 0.014091163 0.019256122 -2.9734722 0 1460200 -2.9734722 -2.9734722 2.5491864e-05 -0.017922385 -0.011208049 0.02920691 -2.9734722 0 1460300 -2.9734722 -2.9734722 -4.7686747e-05 -5.614464e-05 -0.00012728798 4.0372375e-05 -2.9734722 0 1460313 -2.9734722 -2.9734722 -2.9452812e-07 -1.1863453e-06 4.2440642e-07 -1.2164545e-07 -2.9734722 0 Loop time of 2.32348 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97331623444 -2.97347221667 -2.97347221667 Force two-norm initial, final = 0.0287445 1.29882e-07 Force max component initial, final = 0.027807 3.52564e-08 Final line search alpha, max atom move = 0.5 1.76282e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2479 | 2.2479 | 2.2479 | 0.0 | 96.75 Neigh | 0.0068307 | 0.0068307 | 0.0068307 | 0.0 | 0.29 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.02 Other | | 0.05046 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460313 -2.9721048 -2.9721048 5.373528 -1.0831715 0.21338616 16.990369 -2.9721048 0 1460400 -2.9722145 -2.9722145 -0.025523417 0.051243737 -0.33675547 0.20894148 -2.9722145 0 1460500 -2.972216 -2.972216 -0.065699862 -0.057996503 -0.095298398 -0.043804686 -2.972216 0 1460600 -2.972216 -2.972216 -0.022832058 0.015476813 -0.046036992 -0.037935993 -2.972216 0 1460700 -2.972216 -2.972216 -0.0066521481 -0.0028224739 -0.0091100862 -0.008023884 -2.972216 0 1460800 -2.972216 -2.972216 -0.00046321399 -0.0005166877 -0.00085008289 -2.2871401e-05 -2.972216 0 1460900 -2.972216 -2.972216 4.3309518e-06 -1.9193378e-05 -2.2197278e-05 5.4383511e-05 -2.972216 0 1461000 -2.972216 -2.972216 2.3256774e-05 3.1516277e-05 2.2805257e-05 1.5448787e-05 -2.972216 0 1461100 -2.972216 -2.972216 -7.4902944e-07 -3.0739859e-07 9.8116238e-07 -2.9208521e-06 -2.972216 0 1461200 -2.972216 -2.972216 -8.8795406e-11 4.5777089e-11 -1.466107e-10 -1.6555261e-10 -2.972216 0 1461206 -2.972216 -2.972216 3.2953194e-11 1.136125e-10 -2.2832708e-10 2.1357417e-10 -2.972216 0 Loop time of 5.93749 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97210483468 -2.97221602649 -2.97221602649 Force two-norm initial, final = 0.0241641 5.09103e-13 Force max component initial, final = 0.0233809 3.14319e-13 Final line search alpha, max atom move = 0.5 1.57159e-13 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7562 | 5.7562 | 5.7562 | 0.0 | 96.95 Neigh | 0.0055799 | 0.0055799 | 0.0055799 | 0.0 | 0.09 Comm | 0.044835 | 0.044835 | 0.044835 | 0.0 | 0.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.1298 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461206 -2.97113 -2.97113 4.248333 -1.0996785 0.14111475 13.703563 -2.97113 0 1461300 -2.9712033 -2.9712033 -0.062744825 -0.12297151 0.013043005 -0.078305969 -2.9712033 0 1461400 -2.9712034 -2.9712034 -0.0058445873 0.00016366163 0.037916484 -0.055613908 -2.9712034 0 1461500 -2.9712034 -2.9712034 0.00050389205 0.0009799774 0.00033206667 0.00019963207 -2.9712034 0 1461561 -2.9712034 -2.9712034 -2.9784043e-08 -3.8436677e-07 2.4489589e-07 5.0118749e-08 -2.9712034 0 Loop time of 2.43443 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97113001608 -2.9712033584 -2.9712033584 Force two-norm initial, final = 0.0195106 9.74141e-09 Force max component initial, final = 0.0188654 2.01849e-09 Final line search alpha, max atom move = 0.5 1.00924e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3581 | 2.3581 | 2.3581 | 0.0 | 96.87 Neigh | 0.0042548 | 0.0042548 | 0.0042548 | 0.0 | 0.17 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 0.75 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Other | | 0.05327 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461561 -2.9703774 -2.9703774 3.2690924 -0.82945451 0.060129009 10.576603 -2.9703774 0 1461600 -2.9704177 -2.9704177 -0.2502149 -0.46939454 -0.14352475 -0.13772543 -2.9704177 0 1461700 -2.9704205 -2.9704205 -0.26144669 -0.2629277 -0.50056831 -0.020844049 -2.9704205 0 1461800 -2.9704211 -2.9704211 -0.16844164 -0.16271761 -0.33624043 -0.0063669031 -2.9704211 0 1461900 -2.9704215 -2.9704215 -0.039275189 -0.060996784 -0.043613756 -0.013215027 -2.9704215 0 1462000 -2.9704217 -2.9704217 0.08221462 0.10088316 0.046735172 0.099025525 -2.9704217 0 1462100 -2.9704217 -2.9704217 -0.0013439786 0.0069361509 -0.0041105185 -0.0068575681 -2.9704217 0 1462200 -2.9704217 -2.9704217 0.0028556492 -0.0041012859 0.003181594 0.0094866394 -2.9704217 0 1462300 -2.9704217 -2.9704217 -0.00016611517 -0.0001023413 -0.00019125732 -0.00020474689 -2.9704217 0 1462334 -2.9704217 -2.9704217 -2.1903046e-05 -3.3517428e-05 -6.5729369e-05 3.353766e-05 -2.9704217 0 Loop time of 5.0846 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97037737107 -2.97042167224 -2.97042167224 Force two-norm initial, final = 0.0150542 1.35443e-07 Force max component initial, final = 0.0145654 9.05392e-08 Final line search alpha, max atom move = 0.5 4.52696e-08 Iterations, force evaluations = 773 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9299 | 4.9299 | 4.9299 | 0.0 | 96.96 Neigh | 0.0039995 | 0.0039995 | 0.0039995 | 0.0 | 0.08 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.1112 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462334 -2.9698384 -2.9698384 2.2484922 -0.79855996 0.074734079 7.4693025 -2.9698384 0 1462400 -2.9698608 -2.9698608 -0.039084251 0.12488458 -0.066619971 -0.17551736 -2.9698608 0 1462500 -2.9698612 -2.9698612 0.00024785831 0.0034630966 -0.0053269589 0.0026074372 -2.9698612 0 1462600 -2.9698612 -2.9698612 0.0001876075 0.00036349663 9.3024112e-05 0.00010630176 -2.9698612 0 1462689 -2.9698612 -2.9698612 6.07543e-09 -1.170605e-07 4.3465874e-08 9.1820919e-08 -2.9698612 0 Loop time of 2.31606 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9698383924 -2.96986118154 -2.96986118154 Force two-norm initial, final = 0.0106633 1.22009e-08 Force max component initial, final = 0.0102889 3.00697e-09 Final line search alpha, max atom move = 0.5 1.50348e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 96.97 Neigh | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.09 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 0.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.02 Other | | 0.05001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 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 : 1462689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462689 -2.9695051 -2.9695051 1.4550652 -0.37157611 0.089077436 4.6476942 -2.9695051 0 1462700 -2.969512 -2.969512 0.61140919 0.9147098 1.2705772 -0.35105945 -2.969512 0 1462800 -2.9695138 -2.9695138 -0.031173472 -0.065973193 -0.066021023 0.0384738 -2.9695138 0 1462900 -2.9695139 -2.9695139 0.0091394802 0.034325438 0.020980062 -0.027887059 -2.9695139 0 1463000 -2.9695139 -2.9695139 -0.00030499105 -0.0014914608 -0.003983727 0.0045602147 -2.9695139 0 1463100 -2.9695139 -2.9695139 0.0022548662 0.0034472835 0.0013217016 0.0019956136 -2.9695139 0 1463200 -2.9695139 -2.9695139 0.0016000428 0.0013984454 0.0021956995 0.0012059834 -2.9695139 0 1463300 -2.9695139 -2.9695139 0.00028393556 0.0001103842 0.00035406747 0.000387355 -2.9695139 0 1463320 -2.9695139 -2.9695139 -0.00018038129 -0.00030125456 -0.00012851143 -0.00011137788 -2.9695139 0 Loop time of 4.20108 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96950506871 -2.96951393986 -2.96951393986 Force two-norm initial, final = 0.00661754 4.86315e-07 Force max component initial, final = 0.00640332 4.15104e-07 Final line search alpha, max atom move = 1 4.15104e-07 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0773 | 4.0773 | 4.0773 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.02 Other | | 0.09158 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463320 -2.9693747 -2.9693747 0.6773974 -0.032333212 0.095404665 1.9691208 -2.9693747 0 1463400 -2.9693762 -2.9693762 0.012609635 0.008108266 -0.035642132 0.065362772 -2.9693762 0 1463500 -2.9693762 -2.9693762 5.7735486e-05 0.00012729015 0.00042755887 -0.00038164256 -2.9693762 0 1463600 -2.9693762 -2.9693762 -1.7814774e-05 -1.8503567e-05 -3.0454116e-05 -4.4866399e-06 -2.9693762 0 1463668 -2.9693762 -2.9693762 3.2283881e-07 5.9516703e-07 2.3035782e-06 -1.9302288e-06 -2.9693762 0 Loop time of 2.23224 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96937465168 -2.96937615936 -2.96937615936 Force two-norm initial, final = 0.00279003 4.42581e-09 Force max component initial, final = 0.00271327 3.17427e-09 Final line search alpha, max atom move = 1 3.17427e-09 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1672 | 2.1672 | 2.1672 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 0.74 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.02 Other | | 0.04812 | | | 2.16 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: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463668 -2.9694435 -2.9694435 -0.32358905 0.008122289 -0.023793861 -0.95509557 -2.9694435 0 1463700 -2.9694438 -2.9694438 0.023628993 0.11265961 0.10232358 -0.14409622 -2.9694438 0 1463800 -2.9694439 -2.9694439 0.056545425 0.052903252 0.067324834 0.049408189 -2.9694439 0 1463900 -2.9694439 -2.9694439 0.002992966 -0.0065644153 0.0017469667 0.013796347 -2.9694439 0 1464000 -2.9694439 -2.9694439 -0.0025260222 -0.0048565712 -0.0026557979 -6.5697617e-05 -2.9694439 0 1464100 -2.9694439 -2.9694439 -0.00014732354 -0.00014401844 0.00028112409 -0.00057907627 -2.9694439 0 1464200 -2.9694439 -2.9694439 4.057014e-05 5.2220909e-05 0.00024122143 -0.00017173192 -2.9694439 0 1464300 -2.9694439 -2.9694439 9.0177983e-06 2.2148577e-05 1.4591478e-05 -9.6866607e-06 -2.9694439 0 1464375 -2.9694439 -2.9694439 8.4087045e-08 7.0335824e-08 1.1884494e-07 6.3080376e-08 -2.9694439 0 Loop time of 4.64525 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96944351597 -2.96944385907 -2.96944385907 Force two-norm initial, final = 0.00134957 4.37066e-09 Force max component initial, final = 0.0013161 8.76849e-10 Final line search alpha, max atom move = 0.5 4.38424e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5083 | 4.5083 | 4.5083 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034957 | 0.034957 | 0.034957 | 0.0 | 0.75 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464375 -2.969711 -2.969711 -1.1215906 0.32116668 -0.15357175 -3.5323668 -2.969711 0 1464400 -2.9697158 -2.9697158 0.14327587 0.1357379 0.0066997622 0.28738995 -2.9697158 0 1464500 -2.9697163 -2.9697163 0.1096697 0.17419308 0.12127897 0.033537044 -2.9697163 0 1464600 -2.9697163 -2.9697163 0.015313237 0.022660942 0.016114666 0.0071641028 -2.9697163 0 1464700 -2.9697164 -2.9697164 0.020540842 0.025533766 0.04599749 -0.0099087319 -2.9697164 0 1464800 -2.9697164 -2.9697164 0.0075204182 0.0037515029 0.014694189 0.004115563 -2.9697164 0 1464900 -2.9697164 -2.9697164 -0.00026102849 -0.00093046423 0.00044192791 -0.00029454915 -2.9697164 0 1465000 -2.9697164 -2.9697164 -0.00014446338 2.6727822e-05 -0.00023220084 -0.00022791712 -2.9697164 0 1465079 -2.9697164 -2.9697164 -4.7082041e-06 2.0587085e-07 -1.0103576e-05 -4.226907e-06 -2.9697164 0 Loop time of 4.65549 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96971099214 -2.96971635957 -2.96971635957 Force two-norm initial, final = 0.00503548 2.56326e-08 Force max component initial, final = 0.00486741 1.3921e-08 Final line search alpha, max atom move = 0.5 6.96051e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5183 | 4.5183 | 4.5183 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 0.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.02 Other | | 0.1013 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465079 -2.9701822 -2.9701822 -1.8736974 0.52358102 -0.042250749 -6.1024226 -2.9701822 0 1465100 -2.9701959 -2.9701959 0.48695453 -0.50900608 1.0877106 0.88215904 -2.9701959 0 1465200 -2.9701982 -2.9701982 0.085076548 -0.2223804 0.31748353 0.16012651 -2.9701982 0 1465300 -2.9701986 -2.9701986 -0.069379956 -0.14403047 -0.017641515 -0.046467882 -2.9701986 0 1465400 -2.9701986 -2.9701986 -0.0032882029 -0.009424219 0.017032134 -0.017472524 -2.9701986 0 1465500 -2.9701986 -2.9701986 0.01586817 0.017517272 0.014022256 0.016064982 -2.9701986 0 1465600 -2.9701986 -2.9701986 0.002407628 0.0028107614 0.0026204185 0.0017917042 -2.9701986 0 1465700 -2.9701986 -2.9701986 0.0010339791 0.0013677863 0.0013097274 0.0004244236 -2.9701986 0 1465800 -2.9701986 -2.9701986 -4.032278e-05 0.00025850607 0.00049016629 -0.00086964069 -2.9701986 0 1465900 -2.9701986 -2.9701986 0.00053992249 0.0006580598 0.00039023802 0.00057146964 -2.9701986 0 1466000 -2.9701986 -2.9701986 -2.9758361e-06 -1.4963509e-05 -1.4017949e-05 2.005395e-05 -2.9701986 0 1466100 -2.9701986 -2.9701986 -2.1835296e-06 -1.8426559e-06 -1.0395231e-06 -3.6684099e-06 -2.9701986 0 1466200 -2.9701986 -2.9701986 -5.7597215e-07 1.1923175e-06 -7.9887983e-07 -2.1213541e-06 -2.9701986 0 1466300 -2.9701986 -2.9701986 -1.669274e-07 -2.8197746e-07 -3.0266634e-07 8.3861594e-08 -2.9701986 0 1466400 -2.9701986 -2.9701986 2.2299202e-07 1.2682165e-07 3.1274972e-07 2.2940469e-07 -2.9701986 0 1466485 -2.9701986 -2.9701986 1.3735951e-09 -1.4012706e-09 -6.8702491e-10 6.2090808e-09 -2.9701986 0 Loop time of 9.32732 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97018219412 -2.97019859743 -2.97019859743 Force two-norm initial, final = 0.00869007 1.581e-11 Force max component initial, final = 0.008408 8.55493e-12 Final line search alpha, max atom move = 0.5 4.27746e-12 Iterations, force evaluations = 1406 2803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0487 | 9.0487 | 9.0487 | 0.0 | 97.01 Neigh | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.02 Comm | 0.070662 | 0.070662 | 0.070662 | 0.0 | 0.76 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.01 Other | | 0.2045 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 1466485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466485 -2.9708651 -2.9708651 -2.6595445 0.71088509 -0.083538618 -8.6059798 -2.9708651 0 1466500 -2.9708943 -2.9708943 0.22835264 0.21091967 0.22275833 0.25137993 -2.9708943 0 1466600 -2.9708986 -2.9708986 -0.023821902 -0.041359877 -0.11358538 0.083479549 -2.9708986 0 1466700 -2.9708987 -2.9708987 0.0014732504 0.0039431478 0.0032187429 -0.0027421395 -2.9708987 0 1466800 -2.9708987 -2.9708987 1.6762627e-05 -5.8558032e-05 -9.1151175e-06 0.00011796103 -2.9708987 0 1466837 -2.9708987 -2.9708987 2.87976e-07 1.9324069e-06 1.9798277e-06 -3.0483065e-06 -2.9708987 0 Loop time of 2.32032 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97086509547 -2.97089865504 -2.97089865504 Force two-norm initial, final = 0.0122568 1.23155e-08 Force max component initial, final = 0.0118555 4.1993e-09 Final line search alpha, max atom move = 0.5 2.09965e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2489 | 2.2489 | 2.2489 | 0.0 | 96.92 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.09 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.79 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Other | | 0.05055 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 1466837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466837 -2.9717684 -2.9717684 -3.5359444 0.80323068 -0.180938 -11.230126 -2.9717684 0 1466900 -2.9718226 -2.9718226 0.16756051 0.087458623 0.021994675 0.39322824 -2.9718226 0 1467000 -2.9718252 -2.9718252 -0.0093443367 0.076418398 -0.038435483 -0.066015925 -2.9718252 0 1467100 -2.9718258 -2.9718258 -0.067041827 -0.12629994 -0.018426691 -0.056398852 -2.9718258 0 1467200 -2.9718259 -2.9718259 0.0036713953 -0.025786745 0.015520661 0.02128027 -2.9718259 0 1467300 -2.9718259 -2.9718259 -0.00013756 -0.0029174137 0.00045376453 0.0020509691 -2.9718259 0 1467400 -2.9718259 -2.9718259 -4.2249043e-05 -3.1693045e-05 -7.2908022e-05 -2.2146061e-05 -2.9718259 0 1467500 -2.9718259 -2.9718259 -7.9587715e-06 -1.1891977e-05 9.8304698e-07 -1.2967385e-05 -2.9718259 0 1467512 -2.9718259 -2.9718259 2.4290814e-06 2.3673077e-06 -8.2749234e-07 5.747429e-06 -2.9718259 0 Loop time of 4.49859 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 = -2.97176837281 -2.97182593039 -2.97182593039 Force two-norm initial, final = 0.0159748 8.66646e-09 Force max component initial, final = 0.0154669 7.91571e-09 Final line search alpha, max atom move = 1 7.91571e-09 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3636 | 4.3636 | 4.3636 | 0.0 | 97.00 Neigh | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.05 Comm | 0.033888 | 0.033888 | 0.033888 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.09803 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1467512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467512 -2.9729042 -2.9729042 -4.3260198 0.87701682 -0.16712806 -13.687948 -2.9729042 0 1467600 -2.97299 -2.97299 -0.54479128 -0.3642292 -0.38500531 -0.88513934 -2.97299 0 1467700 -2.9729917 -2.9729917 0.064894385 -0.080736465 0.25427512 0.021144501 -2.9729917 0 1467800 -2.9729918 -2.9729918 0.02107224 0.040786132 -0.00248956 0.024920147 -2.9729918 0 1467900 -2.9729918 -2.9729918 -0.018897723 -0.037922898 -0.022016289 0.0032460184 -2.9729918 0 1468000 -2.9729918 -2.9729918 -0.00019372803 -0.00011332088 -0.00010795588 -0.00035990732 -2.9729918 0 1468055 -2.9729918 -2.9729918 3.7486534e-06 3.8259984e-06 1.0297431e-05 -2.8774693e-06 -2.9729918 0 Loop time of 3.58298 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97290421596 -2.97299179344 -2.97299179344 Force two-norm initial, final = 0.0194652 1.72775e-08 Force max component initial, final = 0.0188462 1.41733e-08 Final line search alpha, max atom move = 0.5 7.08663e-09 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4745 | 3.4745 | 3.4745 | 0.0 | 96.97 Neigh | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 0.07 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 0.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.02 Other | | 0.0782 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1468055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468055 -2.9742842 -2.9742842 -5.0976754 0.9010302 -0.10268057 -16.091376 -2.9742842 0 1468100 -2.9743961 -2.9743961 -0.22756147 -0.40655029 -0.21952015 -0.056613976 -2.9743961 0 1468200 -2.9744054 -2.9744054 -0.010892333 0.2158904 -0.097852761 -0.15071464 -2.9744054 0 1468300 -2.9744073 -2.9744073 0.0029588054 -0.058410633 0.18430979 -0.11702275 -2.9744073 0 1468400 -2.9744079 -2.9744079 -0.10014091 -0.0096314579 -0.15516344 -0.13562784 -2.9744079 0 1468500 -2.9744081 -2.9744081 -0.00060974652 0.0005278131 -0.00080856931 -0.0015484834 -2.9744081 0 1468600 -2.9744081 -2.9744081 0.0012209362 0.0055510509 -0.0010409268 -0.00084731566 -2.9744081 0 1468700 -2.9744081 -2.9744081 0.00056199888 0.00038532478 0.0010536081 0.00024706374 -2.9744081 0 1468800 -2.9744081 -2.9744081 0.0007986466 0.00066985578 0.00016945757 0.0015566265 -2.9744081 0 1468856 -2.9744081 -2.9744081 5.3068664e-05 0.00014327029 0.00018639415 -0.00017045845 -2.9744081 0 Loop time of 5.34277 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97428422279 -2.97440809739 -2.97440809739 Force two-norm initial, final = 0.0228755 4.26306e-07 Force max component initial, final = 0.0221471 2.5644e-07 Final line search alpha, max atom move = 1 2.5644e-07 Iterations, force evaluations = 801 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1842 | 5.1842 | 5.1842 | 0.0 | 97.03 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.03 Comm | 0.04008 | 0.04008 | 0.04008 | 0.0 | 0.75 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.1158 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 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 : 1468856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468856 -2.9759181 -2.9759181 -5.8557888 0.83019479 -0.044316681 -18.353245 -2.9759181 0 1468900 -2.9760742 -2.9760742 -0.9354379 -0.65968427 -1.3642362 -0.7823932 -2.9760742 0 1469000 -2.9760824 -2.9760824 0.48174779 0.90037832 0.30752903 0.23733602 -2.9760824 0 1469100 -2.9760832 -2.9760832 -0.019094336 -0.095907866 -0.039762992 0.078387849 -2.9760832 0 1469200 -2.9760833 -2.9760833 -0.0092847213 -0.029346972 0.048045278 -0.04655247 -2.9760833 0 1469300 -2.9760833 -2.9760833 0.00022010782 -0.0010014384 0.0011056291 0.00055613284 -2.9760833 0 1469400 -2.9760833 -2.9760833 3.3137931e-05 3.0200273e-05 3.3285612e-05 3.592791e-05 -2.9760833 0 1469500 -2.9760833 -2.9760833 9.3332181e-07 -3.2683057e-06 2.4666772e-06 3.601594e-06 -2.9760833 0 1469562 -2.9760833 -2.9760833 -8.446756e-11 3.2949678e-09 -1.0616575e-09 -2.4867129e-09 -2.9760833 0 Loop time of 4.74989 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97591807331 -2.97608331527 -2.97608331527 Force two-norm initial, final = 0.0260846 2.131e-10 Force max component initial, final = 0.025249 5.74745e-11 Final line search alpha, max atom move = 0.5 2.87372e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6083 | 4.6083 | 4.6083 | 0.0 | 97.02 Neigh | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.08 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.1023 | | | 2.15 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: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469562 -2.9778055 -2.9778055 -6.6221442 0.50309098 0.041607677 -20.411131 -2.9778055 0 1469600 -2.9779989 -2.9779989 1.7235881 0.99787611 3.3063541 0.86653407 -2.9779989 0 1469700 -2.9780126 -2.9780126 -0.15296571 0.35446153 -0.48189094 -0.33146773 -2.9780126 0 1469800 -2.9780148 -2.9780148 -0.2340128 -0.44803937 -0.14857147 -0.10542756 -2.9780148 0 1469900 -2.978015 -2.978015 0.013691441 -0.0093079 0.073601656 -0.023219432 -2.978015 0 1470000 -2.9780151 -2.9780151 -0.0085255317 0.0053234282 -0.0081835344 -0.022716489 -2.9780151 0 1470100 -2.9780151 -2.9780151 -0.007339646 -0.0027145247 -0.020669031 0.0013646177 -2.9780151 0 1470200 -2.9780151 -2.9780151 -0.0010099785 -0.00059498537 -0.0029505427 0.00051559248 -2.9780151 0 1470268 -2.9780151 -2.9780151 -5.484417e-07 -1.290699e-05 7.9234381e-07 1.0469321e-05 -2.9780151 0 Loop time of 4.72314 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97780551668 -2.9780151183 -2.9780151183 Force two-norm initial, final = 0.028998 4.91931e-07 Force max component initial, final = 0.0280661 1.03406e-07 Final line search alpha, max atom move = 0.5 5.17028e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5803 | 4.5803 | 4.5803 | 0.0 | 96.98 Neigh | 0.0038421 | 0.0038421 | 0.0038421 | 0.0 | 0.08 Comm | 0.035521 | 0.035521 | 0.035521 | 0.0 | 0.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470268 -2.9799309 -2.9799309 -7.3058674 0.047824681 0.18874826 -22.154175 -2.9799309 0 1470300 -2.9801618 -2.9801618 -1.8412351 -0.64433605 -3.2023178 -1.6770516 -2.9801618 0 1470400 -2.9801816 -2.9801816 0.21058577 0.076985 0.26781425 0.28695808 -2.9801816 0 1470500 -2.9801818 -2.9801818 -0.026058842 -0.014173608 -0.074883231 0.010880312 -2.9801818 0 1470600 -2.9801818 -2.9801818 -0.012169597 0.0059773332 -0.020523214 -0.021962911 -2.9801818 0 1470700 -2.9801818 -2.9801818 -0.00058298308 -0.00087898307 -0.00058248484 -0.00028748132 -2.9801818 0 1470788 -2.9801818 -2.9801818 -0.00054197499 -0.0007730113 -0.00083417038 -1.8743285e-05 -2.9801818 0 Loop time of 3.38849 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97993086858 -2.98018184187 -2.98018184187 Force two-norm initial, final = 0.0314689 1.58241e-06 Force max component initial, final = 0.0304458 1.14577e-06 Final line search alpha, max atom move = 1 1.14577e-06 Iterations, force evaluations = 520 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2809 | 3.2809 | 3.2809 | 0.0 | 96.82 Neigh | 0.0061791 | 0.0061791 | 0.0061791 | 0.0 | 0.18 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.76 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.02 Other | | 0.07491 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470788 -2.9822383 -2.9822383 -7.7030796 -0.58292997 0.45385848 -22.980167 -2.9822383 0 1470800 -2.9824529 -2.9824529 -2.6823292 -3.7641544 -2.5632254 -1.7196077 -2.9824529 0 1470900 -2.982516 -2.982516 0.10289107 0.024527337 0.17543067 0.10871519 -2.982516 0 1471000 -2.9825164 -2.9825164 -0.10207622 -0.031393267 -0.23632797 -0.03850743 -2.9825164 0 1471100 -2.9825164 -2.9825164 0.014901866 0.0057035548 0.023803659 0.015198384 -2.9825164 0 1471200 -2.9825164 -2.9825164 0.00024196204 0.00041138796 0.00021855459 9.5943557e-05 -2.9825164 0 1471300 -2.9825164 -2.9825164 1.1338069e-05 6.0090987e-05 -6.226535e-05 3.6188569e-05 -2.9825164 0 1471400 -2.9825164 -2.9825164 4.4588193e-06 -5.004915e-06 6.286504e-06 1.2094869e-05 -2.9825164 0 1471494 -2.9825164 -2.9825164 4.3811072e-10 -5.9021455e-10 -3.9896075e-09 5.8941542e-09 -2.9825164 0 Loop time of 4.74067 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98223833722 -2.98251642391 -2.98251642391 Force two-norm initial, final = 0.0326804 1.34732e-09 Force max component initial, final = 0.0315622 2.62815e-10 Final line search alpha, max atom move = 0.5 1.31408e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5877 | 4.5877 | 4.5877 | 0.0 | 96.77 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 0.27 Comm | 0.036384 | 0.036384 | 0.036384 | 0.0 | 0.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.1031 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 13 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471494 -2.9846155 -2.9846155 -7.8332271 -1.4547388 0.86191761 -22.90686 -2.9846155 0 1471500 -2.9848019 -2.9848019 -0.46595016 -1.259361 -0.9605328 0.82204329 -2.9848019 0 1471600 -2.9848914 -2.9848914 -0.11627516 0.29457041 0.45918873 -1.1025846 -2.9848914 0 1471700 -2.9848936 -2.9848936 -0.043511291 -0.11445587 0.050948226 -0.067026223 -2.9848936 0 1471800 -2.9848937 -2.9848937 0.075635684 0.082222664 0.13078501 0.013899373 -2.9848937 0 1471900 -2.9848937 -2.9848937 0.0081025835 0.0055372486 0.0090477571 0.0097227448 -2.9848937 0 1472000 -2.9848937 -2.9848937 -0.012325122 -0.013884714 -0.015990585 -0.0071000659 -2.9848937 0 1472100 -2.9848937 -2.9848937 0.0014206484 0.0049968123 0.001029185 -0.0017640521 -2.9848937 0 1472200 -2.9848937 -2.9848937 -0.00024735375 -0.00046041481 2.8482655e-05 -0.0003101291 -2.9848937 0 1472300 -2.9848937 -2.9848937 -0.00036653938 -0.00084311818 -0.00054449193 0.00028799198 -2.9848937 0 1472347 -2.9848937 -2.9848937 -0.00032245726 -0.00023481688 -0.0003812685 -0.0003512864 -2.9848937 0 Loop time of 5.53462 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98461549866 -2.98489372993 -2.98489372993 Force two-norm initial, final = 0.0326443 7.83233e-07 Force max component initial, final = 0.0314424 5.2304e-07 Final line search alpha, max atom move = 1 5.2304e-07 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3651 | 5.3651 | 5.3651 | 0.0 | 96.94 Neigh | 0.0054767 | 0.0054767 | 0.0054767 | 0.0 | 0.10 Comm | 0.042222 | 0.042222 | 0.042222 | 0.0 | 0.76 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.1208 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472347 -2.9868697 -2.9868697 -7.2188865 -2.5098957 1.5753916 -20.722155 -2.9868697 0 1472400 -2.9870895 -2.9870895 0.57393586 0.65835316 0.74410612 0.31934831 -2.9870895 0 1472500 -2.9870982 -2.9870982 -0.070223704 0.15100826 -0.61005067 0.2483713 -2.9870982 0 1472600 -2.9871011 -2.9871011 0.12494853 0.037741159 0.23237015 0.10473428 -2.9871011 0 1472700 -2.9871021 -2.9871021 0.14582568 0.3785334 -0.7318991 0.79084274 -2.9871021 0 1472800 -2.9871023 -2.9871023 0.0015405813 -0.0014738257 0.0076642499 -0.0015686802 -2.9871023 0 1472900 -2.9871023 -2.9871023 0.00062602286 -0.00028755809 0.0012844524 0.00088117428 -2.9871023 0 1473000 -2.9871023 -2.9871023 -7.0916659e-06 -0.00025779819 9.1488808e-05 0.00014503438 -2.9871023 0 1473053 -2.9871023 -2.9871023 -8.9876441e-09 -6.8283659e-08 9.1384955e-08 -5.0064228e-08 -2.9871023 0 Loop time of 4.67301 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98686969795 -2.98710233543 -2.98710233543 Force two-norm initial, final = 0.0297683 3.1244e-09 Force max component initial, final = 0.0284269 7.13572e-10 Final line search alpha, max atom move = 0.5 3.56786e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5281 | 4.5281 | 4.5281 | 0.0 | 96.90 Neigh | 0.0071323 | 0.0071323 | 0.0071323 | 0.0 | 0.15 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 0.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.02 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473053 -2.9887194 -2.9887194 -5.9790117 -3.6943901 2.4180742 -16.660719 -2.9887194 0 1473100 -2.9888588 -2.9888588 0.13360773 0.32845488 0.86476963 -0.79240132 -2.9888588 0 1473200 -2.9888665 -2.9888665 -0.032139422 -0.085710121 0.10490595 -0.1156141 -2.9888665 0 1473300 -2.9888667 -2.9888667 -0.022373017 -0.038731444 0.026552914 -0.054940521 -2.9888667 0 1473400 -2.9888667 -2.9888667 -0.0404152 -0.044621549 -0.021391213 -0.055232838 -2.9888667 0 1473500 -2.9888667 -2.9888667 0.0015725946 0.0018396716 0.0031179783 -0.00023986607 -2.9888667 0 1473600 -2.9888667 -2.9888667 0.00070823511 0.0013420336 0.0014624958 -0.00067982407 -2.9888667 0 1473700 -2.9888667 -2.9888667 8.0041152e-06 2.436348e-05 1.3169768e-05 -1.3520903e-05 -2.9888667 0 1473757 -2.9888667 -2.9888667 -6.0878777e-06 -8.2492598e-06 -7.7614534e-06 -2.2529198e-06 -2.9888667 0 Loop time of 4.68959 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98871935162 -2.98886674906 -2.98886674906 Force two-norm initial, final = 0.0244669 1.9535e-08 Force max component initial, final = 0.0228436 1.13062e-08 Final line search alpha, max atom move = 0.5 5.65309e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5478 | 4.5478 | 4.5478 | 0.0 | 96.98 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.07 Comm | 0.035232 | 0.035232 | 0.035232 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.1022 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473757 -2.9898734 -2.9898734 -3.6610541 -4.5719453 3.5830196 -9.9942368 -2.9898734 0 1473800 -2.9899254 -2.9899254 0.84069046 0.35334405 0.30487291 1.8638544 -2.9899254 0 1473900 -2.989927 -2.989927 -0.0050745965 -0.011708083 -0.0037356121 0.00021990579 -2.989927 0 1474000 -2.989927 -2.989927 -0.00056206645 -0.00096919916 8.467849e-05 -0.00080167866 -2.989927 0 1474100 -2.989927 -2.989927 -0.00020985178 -8.1975805e-05 -0.00015418308 -0.00039339645 -2.989927 0 1474117 -2.989927 -2.989927 1.2530298e-07 2.1672174e-05 -6.3698946e-05 4.2402681e-05 -2.989927 0 Loop time of 2.30955 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98987343897 -2.98992698157 -2.98992698157 Force two-norm initial, final = 0.0163136 1.12342e-07 Force max component initial, final = 0.0136977 8.72676e-08 Final line search alpha, max atom move = 0.5 4.36338e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2374 | 2.2374 | 2.2374 | 0.0 | 96.88 Neigh | 0.0042343 | 0.0042343 | 0.0042343 | 0.0 | 0.18 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.77 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.02 Other | | 0.04975 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474117 -2.9901748 -2.9901748 -0.96801419 -5.2854282 4.7496505 -2.3682648 -2.9901748 0 1474200 -2.9901792 -2.9901792 0.12487456 0.17140676 0.20960221 -0.0063853035 -2.9901792 0 1474300 -2.9901792 -2.9901792 -0.00020186577 -0.0019668868 -0.0061327727 0.0074940622 -2.9901792 0 1474400 -2.9901792 -2.9901792 -0.00028913207 -0.00030852646 -0.00027237929 -0.00028649047 -2.9901792 0 1474472 -2.9901792 -2.9901792 2.6628838e-09 1.2095474e-07 -1.5437517e-07 4.1409082e-08 -2.9901792 0 Loop time of 2.31246 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99017482574 -2.99017919898 -2.99017919898 Force two-norm initial, final = 0.010305 1.80809e-08 Force max component initial, final = 0.00724234 4.19628e-09 Final line search alpha, max atom move = 0.5 2.09814e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.245 | 2.245 | 2.245 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 0.73 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.05023 | | | 2.17 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: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474472 -2.989718 -2.989718 1.6168652 -5.1046685 5.3237622 4.6315018 -2.989718 0 1474500 -2.9897293 -2.9897293 0.0065235467 0.10332603 0.0922054 -0.17596079 -2.9897293 0 1474600 -2.98973 -2.98973 0.013688991 0.032138228 0.011730838 -0.002802094 -2.98973 0 1474700 -2.98973 -2.98973 0.00099412784 -0.00042773799 0.001469602 0.0019405195 -2.98973 0 1474800 -2.98973 -2.98973 -1.6513368e-06 2.1538799e-06 -2.135678e-05 1.4248889e-05 -2.98973 0 1474839 -2.98973 -2.98973 3.7850174e-06 1.5172968e-05 -2.7497302e-06 -1.0681857e-06 -2.98973 0 Loop time of 2.4488 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98971795527 -2.98972998036 -2.98972998036 Force two-norm initial, final = 0.0120705 2.31901e-08 Force max component initial, final = 0.00729442 2.07965e-08 Final line search alpha, max atom move = 0.5 1.03982e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3775 | 2.3775 | 2.3775 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Other | | 0.05273 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474839 -2.9905207 -2.9905207 -2.9834209 -0.5540713 -0.35444996 -8.0417414 -2.9905207 0 1474900 -2.9905525 -2.9905525 -0.0028174137 -0.089590991 0.022595426 0.058543324 -2.9905525 0 1475000 -2.9905531 -2.9905531 0.026922995 0.059610695 0.035842972 -0.014684681 -2.9905531 0 1475100 -2.9905531 -2.9905531 -0.00088413247 0.00041106803 -0.0030189582 -4.4507268e-05 -2.9905531 0 1475200 -2.9905531 -2.9905531 -6.1657198e-06 1.309156e-05 -2.0326119e-05 -1.1262601e-05 -2.9905531 0 1475204 -2.9905531 -2.9905531 1.1697223e-07 7.5173731e-07 1.6064282e-06 -2.0072488e-06 -2.9905531 0 Loop time of 2.45615 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9905206984 -2.99055313148 -2.99055313148 Force two-norm initial, final = 0.0114708 1.97145e-08 Force max component initial, final = 0.0110195 3.24962e-09 Final line search alpha, max atom move = 0.5 1.62481e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3824 | 2.3824 | 2.3824 | 0.0 | 97.00 Neigh | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.07 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 0.75 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.02 Other | | 0.05313 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475204 -2.989737 -2.989737 2.9204425 -5.0520089 5.8217475 7.9915888 -2.989737 0 1475300 -2.9897691 -2.9897691 -0.1397853 -0.48886267 0.28061515 -0.21110837 -2.9897691 0 1475400 -2.9897693 -2.9897693 -0.0067859336 -0.018320652 0.004490582 -0.006527731 -2.9897693 0 1475500 -2.9897693 -2.9897693 -0.0029315771 -0.010125335 -0.0034069019 0.0047375054 -2.9897693 0 1475595 -2.9897693 -2.9897693 -1.9514841e-05 8.5216391e-05 -0.00011525234 -2.8508575e-05 -2.9897693 0 Loop time of 2.54892 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98973699618 -2.98976926758 -2.98976926758 Force two-norm initial, final = 0.0155333 3.90569e-07 Force max component initial, final = 0.0109488 1.57898e-07 Final line search alpha, max atom move = 0.5 7.89489e-08 Iterations, force evaluations = 391 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4705 | 2.4705 | 2.4705 | 0.0 | 96.92 Neigh | 0.003571 | 0.003571 | 0.003571 | 0.0 | 0.14 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 0.75 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.02 Other | | 0.05521 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475595 -2.9886777 -2.9886777 4.0414423 -4.2801951 5.493512 10.91101 -2.9886777 0 1475600 -2.9887129 -2.9887129 -4.2961232 -7.4964742 3.602279 -8.9941743 -2.9887129 0 1475700 -2.9887319 -2.9887319 -0.48047868 -0.50556161 -0.44039395 -0.49548048 -2.9887319 0 1475800 -2.9887327 -2.9887327 0.051042483 -0.0052917643 0.13071225 0.027706967 -2.9887327 0 1475900 -2.9887328 -2.9887328 -0.0053091853 -0.02172425 0.0046767665 0.0011199277 -2.9887328 0 1476000 -2.9887328 -2.9887328 0.0047585503 0.01447382 -0.0024854297 0.0022872602 -2.9887328 0 1476100 -2.9887328 -2.9887328 0.0063385723 0.0083155925 0.0079984872 0.0027016373 -2.9887328 0 1476200 -2.9887328 -2.9887328 0.00018890197 -0.0010691942 2.5231687e-05 0.0016106684 -2.9887328 0 1476300 -2.9887328 -2.9887328 8.3668252e-06 1.1696572e-05 4.4434305e-05 -3.1030402e-05 -2.9887328 0 1476400 -2.9887328 -2.9887328 0.00067779337 0.0022308061 0.0015106429 -0.0017080689 -2.9887328 0 1476427 -2.9887328 -2.9887328 0.00045583795 0.00062278356 0.00078564442 -4.0914137e-05 -2.9887328 0 Loop time of 5.50416 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 = -2.98867768748 -2.98873278082 -2.98873278082 Force two-norm initial, final = 0.0182291 1.41473e-06 Force max component initial, final = 0.0149511 1.07665e-06 Final line search alpha, max atom move = 1 1.07665e-06 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3374 | 5.3374 | 5.3374 | 0.0 | 96.97 Neigh | 0.0049708 | 0.0049708 | 0.0049708 | 0.0 | 0.09 Comm | 0.041431 | 0.041431 | 0.041431 | 0.0 | 0.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.1193 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476427 -2.9875961 -2.9875961 4.2091195 -3.6101378 4.8977135 11.339783 -2.9875961 0 1476500 -2.9876544 -2.9876544 0.73015162 1.4149994 0.66297095 0.11248452 -2.9876544 0 1476600 -2.9876554 -2.9876554 -0.049312155 -0.14278708 0.014073862 -0.019223249 -2.9876554 0 1476700 -2.9876555 -2.9876555 0.015462139 0.0075502625 0.031171575 0.0076645795 -2.9876555 0 1476800 -2.9876555 -2.9876555 0.013970263 0.0062790007 0.037689308 -0.0020575193 -2.9876555 0 1476900 -2.9876555 -2.9876555 0.0014121211 0.0016486052 0.0013624253 0.0012253327 -2.9876555 0 1477000 -2.9876555 -2.9876555 -0.00010389915 -0.0001089493 -0.00011341854 -8.9329614e-05 -2.9876555 0 1477100 -2.9876555 -2.9876555 1.8633484e-05 1.9570118e-05 2.3453535e-05 1.2876799e-05 -2.9876555 0 1477134 -2.9876555 -2.9876555 1.6070189e-08 -9.2900088e-08 7.4201665e-08 6.6908991e-08 -2.9876555 0 Loop time of 4.71966 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98759613067 -2.98765549099 -2.98765549099 Force two-norm initial, final = 0.0181748 3.35005e-09 Force max component initial, final = 0.0155422 7.08999e-10 Final line search alpha, max atom move = 0.5 3.54499e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5767 | 4.5767 | 4.5767 | 0.0 | 96.97 Neigh | 0.0043311 | 0.0043311 | 0.0043311 | 0.0 | 0.09 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 0.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.02 Other | | 0.1022 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52250 ave 52250 max 52250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52250 Ave neighs/atom = 450.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477134 -2.9866317 -2.9866317 3.77869 -2.862002 3.9445987 10.253473 -2.9866317 0 1477200 -2.9866793 -2.9866793 0.51508361 0.34003303 -0.077388852 1.2826067 -2.9866793 0 1477300 -2.98668 -2.98668 -0.002928587 0.034223356 0.0064737627 -0.04948288 -2.98668 0 1477400 -2.98668 -2.98668 0.00020234508 -0.002106523 -0.0016228704 0.0043364287 -2.98668 0 1477489 -2.98668 -2.98668 -1.1581601e-07 2.0876994e-06 -1.5098717e-06 -9.252757e-07 -2.98668 0 Loop time of 2.42395 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98663174909 -2.98668000206 -2.98668000206 Force two-norm initial, final = 0.0160594 1.33008e-07 Force max component initial, final = 0.0140568 2.91532e-08 Final line search alpha, max atom move = 0.5 1.45766e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3505 | 2.3505 | 2.3505 | 0.0 | 96.97 Neigh | 0.0035169 | 0.0035169 | 0.0035169 | 0.0 | 0.15 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Other | | 0.05151 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52216 ave 52216 max 52216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52216 Ave neighs/atom = 450.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477489 -2.9858574 -2.9858574 3.0988397 -2.0324199 2.988232 8.340707 -2.9858574 0 1477500 -2.9858832 -2.9858832 -0.58421666 -0.98738157 -0.26704824 -0.49822017 -2.9858832 0 1477600 -2.9858891 -2.9858891 -0.23350912 -0.16577743 -0.56859156 0.033841629 -2.9858891 0 1477700 -2.9858892 -2.9858892 0.012451517 0.021765567 0.021417664 -0.0058286822 -2.9858892 0 1477800 -2.9858892 -2.9858892 -0.00039679595 -0.0034362433 -0.00089779387 0.0031436493 -2.9858892 0 1477900 -2.9858892 -2.9858892 -0.00059897074 -0.0010142429 -0.00021263076 -0.00057003858 -2.9858892 0 1478000 -2.9858892 -2.9858892 0.00011759369 -0.00015850257 0.00037134191 0.00013994174 -2.9858892 0 1478100 -2.9858892 -2.9858892 0.0001565127 0.00021736062 1.3218089e-05 0.0002389594 -2.9858892 0 1478193 -2.9858892 -2.9858892 1.9247316e-06 8.0927966e-06 -1.0318207e-05 7.9996055e-06 -2.9858892 0 Loop time of 4.81018 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98585741101 -2.98588923654 -2.98588923654 Force two-norm initial, final = 0.0128671 3.93635e-08 Force max component initial, final = 0.0114371 1.41509e-08 Final line search alpha, max atom move = 0.5 7.07546e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.665 | 4.665 | 4.665 | 0.0 | 96.98 Neigh | 0.0035417 | 0.0035417 | 0.0035417 | 0.0 | 0.07 Comm | 0.036037 | 0.036037 | 0.036037 | 0.0 | 0.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.1047 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478193 -2.9853143 -2.9853143 2.2872444 -1.2937413 2.1603843 5.9950901 -2.9853143 0 1478200 -2.9853255 -2.9853255 -0.18061969 -0.33060968 -0.19550879 -0.015740597 -2.9853255 0 1478300 -2.9853305 -2.9853305 0.0022218114 0.011809832 0.013171947 -0.018316345 -2.9853305 0 1478400 -2.9853305 -2.9853305 0.0057932154 0.0022537693 0.004948954 0.010176923 -2.9853305 0 1478500 -2.9853305 -2.9853305 -0.0023882514 -0.002969209 -0.0021860024 -0.0020095427 -2.9853305 0 1478546 -2.9853305 -2.9853305 6.6643632e-05 9.452675e-05 8.6661031e-05 1.8743115e-05 -2.9853305 0 Loop time of 2.32553 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9853142858 -2.98533049929 -2.98533049929 Force two-norm initial, final = 0.00919783 2.94741e-07 Force max component initial, final = 0.00822226 1.29666e-07 Final line search alpha, max atom move = 0.5 6.48332e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 96.98 Neigh | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.08 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 0.76 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.02 Other | | 0.05052 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 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 : 1478546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478546 -2.9850214 -2.9850214 1.1368483 -0.83869571 1.0616826 3.1875581 -2.9850214 0 1478600 -2.9850259 -2.9850259 -0.091820598 -0.21434536 -0.12542533 0.06430889 -2.9850259 0 1478700 -2.9850262 -2.9850262 -0.03542257 0.010061874 -0.01374446 -0.10258512 -2.9850262 0 1478800 -2.9850262 -2.9850262 0.010900642 0.012604234 0.0085384365 0.011559255 -2.9850262 0 1478900 -2.9850262 -2.9850262 -3.1610547e-05 -2.6753844e-05 -0.00014492601 7.6848211e-05 -2.9850262 0 1479000 -2.9850262 -2.9850262 0.0018279868 3.927858e-05 0.00082460029 0.0046200814 -2.9850262 0 1479100 -2.9850262 -2.9850262 0.0010597608 0.00063836497 0.00055627359 0.0019846438 -2.9850262 0 1479200 -2.9850262 -2.9850262 0.00049006126 0.00037541497 0.00044742011 0.0006473487 -2.9850262 0 1479300 -2.9850262 -2.9850262 8.2981553e-06 1.1071466e-05 6.1384142e-06 7.6845862e-06 -2.9850262 0 1479400 -2.9850262 -2.9850262 -3.3305161e-09 -4.9258299e-08 4.1884177e-08 -2.6174259e-09 -2.9850262 0 1479500 -2.9850262 -2.9850262 -2.0090562e-09 -6.7502606e-10 -3.556763e-09 -1.7953795e-09 -2.9850262 0 1479525 -2.9850262 -2.9850262 9.8256112e-12 5.7717371e-11 4.0428874e-11 -6.8669411e-11 -2.9850262 0 Loop time of 6.41454 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 = -2.98502142189 -2.98502618475 -2.98502618475 Force two-norm initial, final = 0.00490308 1.82503e-13 Force max component initial, final = 0.00437235 9.41922e-14 Final line search alpha, max atom move = 1 9.41922e-14 Iterations, force evaluations = 979 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2257 | 6.2257 | 6.2257 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048222 | 0.048222 | 0.048222 | 0.0 | 0.75 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.1394 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479525 -2.9849853 -2.9849853 0.13002961 -0.17227373 0.13410118 0.42826138 -2.9849853 0 1479600 -2.9849854 -2.9849854 -0.0011453456 -0.0061732937 -0.0021556095 0.0048928665 -2.9849854 0 1479700 -2.9849854 -2.9849854 -0.0001540667 -0.00028036427 -0.00041646866 0.00023463283 -2.9849854 0 1479800 -2.9849854 -2.9849854 -2.0222064e-05 -3.9153429e-05 -3.8221079e-05 1.6708318e-05 -2.9849854 0 1479880 -2.9849854 -2.9849854 -1.7408828e-09 4.7863372e-09 -8.87792e-09 -1.1310656e-09 -2.9849854 0 Loop time of 2.37405 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98498530211 -2.98498539813 -2.98498539813 Force two-norm initial, final = 0.000682231 9.17441e-10 Force max component initial, final = 0.000587486 1.69051e-10 Final line search alpha, max atom move = 0.5 8.45253e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3044 | 2.3044 | 2.3044 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.74 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Other | | 0.05154 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479880 -2.9852062 -2.9852062 -0.8031395 0.56489164 -0.73382876 -2.2404814 -2.9852062 0 1479900 -2.9852084 -2.9852084 -0.067903192 -0.00010755921 -0.045146624 -0.15845539 -2.9852084 0 1480000 -2.9852086 -2.9852086 -0.05370726 -0.063739814 0.018371458 -0.11575342 -2.9852086 0 1480100 -2.9852086 -2.9852086 -0.018090597 -0.04792687 0.0058529137 -0.012197836 -2.9852086 0 1480200 -2.9852086 -2.9852086 -0.0065254751 -0.01354166 -0.0070719245 0.0010371588 -2.9852086 0 1480300 -2.9852086 -2.9852086 -0.0001248062 -0.00073110275 -0.00099560523 0.0013522894 -2.9852086 0 1480400 -2.9852086 -2.9852086 0.0026619459 0.0011700303 0.0023510092 0.0044647981 -2.9852086 0 1480500 -2.9852086 -2.9852086 3.840236e-05 7.9271694e-05 4.9787561e-05 -1.3852176e-05 -2.9852086 0 1480586 -2.9852086 -2.9852086 -2.3378754e-08 1.0785481e-06 -1.3296568e-06 1.809724e-07 -2.9852086 0 Loop time of 4.84489 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98520621738 -2.98520860233 -2.98520860233 Force two-norm initial, final = 0.00343071 2.16251e-08 Force max component initial, final = 0.0030735 3.87646e-09 Final line search alpha, max atom move = 0.5 1.93823e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7035 | 4.7035 | 4.7035 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036375 | 0.036375 | 0.036375 | 0.0 | 0.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.1041 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480586 -2.985681 -2.985681 -1.7976797 1.1268392 -1.6491352 -4.8707431 -2.985681 0 1480600 -2.9856906 -2.9856906 -0.0063678069 0.013084075 0.023281546 -0.055469042 -2.9856906 0 1480700 -2.9856922 -2.9856922 -0.03460174 -0.043739132 0.0014420673 -0.061508157 -2.9856922 0 1480800 -2.9856923 -2.9856923 -0.040179656 -0.046677688 -0.038512415 -0.035348866 -2.9856923 0 1480900 -2.9856923 -2.9856923 -0.0052393833 -0.0068367303 -0.0067449826 -0.0021364369 -2.9856923 0 1481000 -2.9856923 -2.9856923 0.010388007 0.0087634633 0.0074561045 0.014944452 -2.9856923 0 1481100 -2.9856923 -2.9856923 0.00070656739 -0.00064610696 -0.00027634333 0.0030421525 -2.9856923 0 1481200 -2.9856923 -2.9856923 -1.8799359e-06 2.0117277e-06 -1.7694036e-05 1.0042501e-05 -2.9856923 0 1481300 -2.9856923 -2.9856923 -3.5494977e-06 -1.6653523e-05 1.7408006e-07 5.8309496e-06 -2.9856923 0 1481303 -2.9856923 -2.9856923 1.5657125e-08 1.4485244e-07 -3.5518754e-08 -6.2362313e-08 -2.9856923 0 Loop time of 4.78807 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9856809758 -2.98569227012 -2.98569227012 Force two-norm initial, final = 0.0074458 2.33474e-09 Force max component initial, final = 0.00668135 5.92666e-10 Final line search alpha, max atom move = 0.5 2.96333e-10 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6471 | 4.6471 | 4.6471 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 0.75 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1043 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481303 -2.9863924 -2.9863924 -2.6055879 1.7336921 -2.459237 -7.0912189 -2.9863924 0 1481400 -2.9864172 -2.9864172 0.26180343 0.54051956 0.20829337 0.036597358 -2.9864172 0 1481500 -2.9864174 -2.9864174 0.0055859268 0.0046950752 0.0078138011 0.0042489042 -2.9864174 0 1481600 -2.9864174 -2.9864174 0.0027686887 0.0032265929 -0.00071069201 0.0057901652 -2.9864174 0 1481658 -2.9864174 -2.9864174 -4.4667091e-07 3.3543955e-06 -2.8165889e-06 -1.8778194e-06 -2.9864174 0 Loop time of 2.30812 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98639243495 -2.98641738138 -2.98641738138 Force two-norm initial, final = 0.0109027 1.4231e-07 Force max component initial, final = 0.00972611 3.64288e-08 Final line search alpha, max atom move = 0.5 1.82144e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2383 | 2.2383 | 2.2383 | 0.0 | 96.97 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.08 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.76 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Other | | 0.05024 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1481658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481658 -2.9873056 -2.9873056 -3.3453973 2.315932 -3.325851 -9.0262729 -2.9873056 0 1481700 -2.9873423 -2.9873423 -0.024812929 -0.719983 0.14694176 0.49860245 -2.9873423 0 1481800 -2.9873458 -2.9873458 0.37944015 0.24133846 0.22775301 0.66922898 -2.9873458 0 1481900 -2.9873464 -2.9873464 0.042598252 0.07757708 0.072015463 -0.021797786 -2.9873464 0 1482000 -2.9873465 -2.9873465 -0.013630435 -0.017289726 0.0071080201 -0.030709598 -2.9873465 0 1482100 -2.9873465 -2.9873465 -0.02544305 -0.0077105838 -0.012676722 -0.055941843 -2.9873465 0 1482200 -2.9873465 -2.9873465 -0.00215307 0.00047951205 -0.0023548654 -0.0045838568 -2.9873465 0 1482300 -2.9873465 -2.9873465 -5.1569917e-05 0.00019566878 -8.0248323e-05 -0.0002701302 -2.9873465 0 1482400 -2.9873465 -2.9873465 -1.1814779e-05 -9.6779703e-07 -1.2873967e-05 -2.1602572e-05 -2.9873465 0 1482500 -2.9873465 -2.9873465 2.0506522e-06 1.2488696e-06 3.1274721e-06 1.7756149e-06 -2.9873465 0 1482600 -2.9873465 -2.9873465 -3.8717762e-07 -6.1167079e-07 -3.561611e-07 -1.9370097e-07 -2.9873465 0 1482700 -2.9873465 -2.9873465 3.3034335e-08 4.0318882e-08 2.1217069e-08 3.7567053e-08 -2.9873465 0 1482722 -2.9873465 -2.9873465 -9.3583174e-10 1.7291735e-09 2.1144731e-09 -6.6511418e-09 -2.9873465 0 Loop time of 7.09912 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98730562448 -2.98734646642 -2.98734646642 Force two-norm initial, final = 0.0139925 1.04725e-11 Force max component initial, final = 0.0123781 9.1213e-12 Final line search alpha, max atom move = 0.5 4.56065e-12 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8892 | 6.8892 | 6.8892 | 0.0 | 97.04 Neigh | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.02 Comm | 0.053245 | 0.053245 | 0.053245 | 0.0 | 0.75 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.02 Other | | 0.1536 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1482722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482722 -2.9883582 -2.9883582 -3.7195202 3.0491284 -4.0959607 -10.111728 -2.9883582 0 1482800 -2.9884088 -2.9884088 0.42965864 0.080758838 0.85457472 0.35364235 -2.9884088 0 1482900 -2.988411 -2.988411 0.037729853 -0.1780403 0.28546579 0.0057640658 -2.988411 0 1483000 -2.9884111 -2.9884111 -0.0083695135 -0.072819563 -0.00064170808 0.048352731 -2.9884111 0 1483100 -2.9884111 -2.9884111 0.0047786357 0.00050392911 -0.0079518484 0.021783827 -2.9884111 0 1483200 -2.9884111 -2.9884111 0.0015683979 0.0054047965 0.010165882 -0.010865485 -2.9884111 0 1483300 -2.9884111 -2.9884111 -0.0017957422 -0.0075273764 -0.0021883453 0.004328495 -2.9884111 0 1483400 -2.9884111 -2.9884111 0.00050375187 0.00081753859 0.00071369125 -1.9974232e-05 -2.9884111 0 1483500 -2.9884111 -2.9884111 0.00022512674 -0.00023410899 -0.00015337046 0.0010628597 -2.9884111 0 1483600 -2.9884111 -2.9884111 -0.00026473052 -0.00011217189 5.0313791e-05 -0.00073233346 -2.9884111 0 1483700 -2.9884111 -2.9884111 2.2278625e-05 3.3396473e-06 2.0671848e-05 4.2824378e-05 -2.9884111 0 1483800 -2.9884111 -2.9884111 5.7697553e-07 -7.9717784e-08 8.9621186e-07 9.144325e-07 -2.9884111 0 1483900 -2.9884111 -2.9884111 6.2570803e-07 -5.0342285e-07 1.2946047e-06 1.0859423e-06 -2.9884111 0 1484000 -2.9884111 -2.9884111 3.3363795e-08 4.5088309e-10 4.4103213e-08 5.5537288e-08 -2.9884111 0 1484100 -2.9884111 -2.9884111 8.4511368e-10 -3.9047602e-10 5.6192442e-10 2.3638927e-09 -2.9884111 0 1484184 -2.9884111 -2.9884111 -8.497439e-11 -2.9661648e-11 -1.9376852e-10 -3.1493005e-11 -2.9884111 0 Loop time of 9.64308 on 1 procs for 1462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9883581945 -2.98841114047 -2.98841114047 Force two-norm initial, final = 0.0160093 3.68992e-13 Force max component initial, final = 0.0138636 2.65622e-13 Final line search alpha, max atom move = 1 2.65622e-13 Iterations, force evaluations = 1462 2917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3565 | 9.3565 | 9.3565 | 0.0 | 97.03 Neigh | 0.0035379 | 0.0035379 | 0.0035379 | 0.0 | 0.04 Comm | 0.072545 | 0.072545 | 0.072545 | 0.0 | 0.75 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.02 Other | | 0.2086 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484184 -2.9894357 -2.9894357 -3.7874363 3.6860173 -4.7997345 -10.248592 -2.9894357 0 1484200 -2.989483 -2.989483 1.9909282 0.95908863 3.0804701 1.9332259 -2.989483 0 1484300 -2.98949 -2.98949 -0.2329831 -0.052011252 -0.19143987 -0.45549819 -2.98949 0 1484400 -2.9894907 -2.9894907 -0.059004564 -0.083671576 0.036192862 -0.12953498 -2.9894907 0 1484500 -2.9894908 -2.9894908 0.0087413169 0.017782401 0.012139734 -0.0036981841 -2.9894908 0 1484600 -2.9894908 -2.9894908 -0.011228745 -0.027720859 -0.03811561 0.032150234 -2.9894908 0 1484700 -2.9894908 -2.9894908 -0.0027598366 -0.0027518901 0.00024465557 -0.0057722754 -2.9894908 0 1484800 -2.9894908 -2.9894908 0.00065593686 0.0010422077 0.00085946106 6.614184e-05 -2.9894908 0 1484891 -2.9894908 -2.9894908 5.4068526e-07 -2.6469914e-06 3.9820358e-06 2.8701136e-07 -2.9894908 0 Loop time of 4.74426 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98943565338 -2.98949077756 -2.98949077756 Force two-norm initial, final = 0.0167815 1.02341e-07 Force max component initial, final = 0.0140479 2.58894e-08 Final line search alpha, max atom move = 0.5 1.29447e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5999 | 4.5999 | 4.5999 | 0.0 | 96.96 Neigh | 0.0068729 | 0.0068729 | 0.0068729 | 0.0 | 0.14 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.02 Other | | 0.1011 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484891 -2.990357 -2.990357 -3.1924587 4.4738063 -5.3492744 -8.701908 -2.990357 0 1484900 -2.9903847 -2.9903847 -2.4499481 -1.9022591 -1.2062928 -4.2412925 -2.9903847 0 1485000 -2.9903966 -2.9903966 -0.012794743 -0.041134841 -0.038618247 0.041368858 -2.9903966 0 1485100 -2.9903967 -2.9903967 0.012666484 0.024174163 0.019967014 -0.0061417264 -2.9903967 0 1485200 -2.9903968 -2.9903968 -0.015820778 -0.020344243 -0.017708418 -0.0094096725 -2.9903968 0 1485300 -2.9903968 -2.9903968 -0.00014318133 -0.0010840247 -2.8479888e-05 0.00068296058 -2.9903968 0 1485400 -2.9903968 -2.9903968 -0.00017618947 -0.0006304815 -0.00022488082 0.00032679391 -2.9903968 0 1485500 -2.9903968 -2.9903968 6.6672566e-05 0.00014580412 -5.4336999e-05 0.00010855058 -2.9903968 0 1485600 -2.9903968 -2.9903968 5.1513237e-07 7.3361134e-07 1.8223204e-06 -1.0105347e-06 -2.9903968 0 1485700 -2.9903968 -2.9903968 -1.1697606e-06 -1.0550098e-06 -4.5133401e-06 2.0590682e-06 -2.9903968 0 1485800 -2.9903968 -2.9903968 1.2688889e-07 2.8798405e-07 2.7390308e-07 -1.8122046e-07 -2.9903968 0 1485900 -2.9903968 -2.9903968 -6.5293312e-09 -2.3046527e-08 -5.1089519e-09 8.5674855e-09 -2.9903968 0 1486000 -2.9903968 -2.9903968 1.3844598e-08 -1.5399483e-08 5.4767772e-09 5.14565e-08 -2.9903968 0 1486062 -2.9903968 -2.9903968 2.2126965e-08 3.8873965e-08 2.4014381e-08 3.4925503e-09 -2.9903968 0 Loop time of 7.804 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 = -2.99035704326 -2.99039675296 -2.99039675296 Force two-norm initial, final = 0.0156398 6.34462e-11 Force max component initial, final = 0.0119249 5.32494e-11 Final line search alpha, max atom move = 1 5.32494e-11 Iterations, force evaluations = 1171 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5715 | 7.5715 | 7.5715 | 0.0 | 97.02 Neigh | 0.004252 | 0.004252 | 0.004252 | 0.0 | 0.05 Comm | 0.05825 | 0.05825 | 0.05825 | 0.0 | 0.75 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.1686 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486062 -2.9908609 -2.9908609 -1.6442684 5.1982992 -5.5540328 -4.5770715 -2.9908609 0 1486100 -2.990873 -2.990873 0.026959264 -0.055405782 -0.14172951 0.27801309 -2.990873 0 1486200 -2.9908733 -2.9908733 0.023059511 -0.055953193 0.13819471 -0.013062987 -2.9908733 0 1486300 -2.9908734 -2.9908734 0.018288471 0.055727078 0.078201793 -0.079063459 -2.9908734 0 1486400 -2.9908735 -2.9908735 0.030019292 0.045277334 -0.01683936 0.061619903 -2.9908735 0 1486500 -2.9908735 -2.9908735 3.8153455e-05 0.00019421008 0.000230263 -0.00031001271 -2.9908735 0 1486576 -2.9908735 -2.9908735 3.6126054e-05 2.9469526e-07 7.9659628e-06 0.00010011751 -2.9908735 0 Loop time of 3.46508 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99086087689 -2.99087349958 -2.99087349958 Force two-norm initial, final = 0.0122958 1.49594e-07 Force max component initial, final = 0.00760965 1.37177e-07 Final line search alpha, max atom move = 0.5 6.85886e-08 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3647 | 3.3647 | 3.3647 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.01 Other | | 0.07416 | | | 2.14 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: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486576 -2.9906624 -2.9906624 0.77930655 5.6814961 -5.3163204 1.972744 -2.9906624 0 1486600 -2.9906659 -2.9906659 -0.16435282 -0.2569036 -0.0779306 -0.15822424 -2.9906659 0 1486700 -2.990666 -2.990666 0.08226992 0.041407894 0.12027962 0.08512224 -2.990666 0 1486800 -2.990666 -2.990666 -0.011347852 -0.015427926 -0.0067334311 -0.011882197 -2.990666 0 1486900 -2.990666 -2.990666 0.0043176784 0.0031114331 0.0050392321 0.0048023699 -2.990666 0 1487000 -2.990666 -2.990666 0.0029943872 0.0026055004 0.0022839349 0.0040937262 -2.990666 0 1487100 -2.990666 -2.990666 0.00028475005 0.00031355929 0.00038827169 0.00015241916 -2.990666 0 1487200 -2.990666 -2.990666 3.3004403e-05 4.6640709e-05 5.0555214e-05 1.8172854e-06 -2.990666 0 1487300 -2.990666 -2.990666 -2.1426219e-05 2.9487879e-05 -7.3803897e-05 -1.9962638e-05 -2.990666 0 1487400 -2.990666 -2.990666 1.1970766e-05 -1.3051281e-05 3.2817273e-05 1.6146307e-05 -2.990666 0 1487500 -2.990666 -2.990666 1.7626327e-07 2.5101183e-07 1.4499161e-07 1.3278637e-07 -2.990666 0 1487600 -2.990666 -2.990666 2.0755943e-08 1.8504183e-08 -1.2925871e-09 4.5056234e-08 -2.990666 0 1487633 -2.990666 -2.990666 -4.5681957e-11 -1.3052375e-11 -2.5243804e-11 -9.8749693e-11 -2.990666 0 Loop time of 6.91062 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99066235426 -2.99066604673 -2.99066604673 Force two-norm initial, final = 0.0110243 4.81234e-12 Force max component initial, final = 0.00778353 1.11922e-12 Final line search alpha, max atom move = 0.5 5.59612e-13 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7079 | 6.7079 | 6.7079 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051857 | 0.051857 | 0.051857 | 0.0 | 0.75 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.02 Other | | 0.1495 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487633 -2.9895893 -2.9895893 4.0041105 5.722068 -4.5105659 10.800829 -2.9895893 0 1487700 -2.9896416 -2.9896416 -0.31038422 -0.77795219 -0.34581276 0.1926123 -2.9896416 0 1487800 -2.9896426 -2.9896426 -0.043244451 -0.1319418 0.0015177172 0.00069073171 -2.9896426 0 1487900 -2.9896428 -2.9896428 -0.032497313 -0.11745028 0.011526799 0.0084315387 -2.9896428 0 1488000 -2.9896428 -2.9896428 0.0022465418 0.0067515039 -0.01572566 0.015713782 -2.9896428 0 1488100 -2.9896428 -2.9896428 0.00080766382 0.0011612269 0.00020433294 0.0010574316 -2.9896428 0 1488200 -2.9896428 -2.9896428 0.00034420394 0.00095517362 0.00010862501 -3.118682e-05 -2.9896428 0 1488283 -2.9896428 -2.9896428 -1.3050202e-05 -5.8250737e-06 -1.7973711e-05 -1.535182e-05 -2.9896428 0 Loop time of 4.46077 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98958932097 -2.98964284617 -2.98964284617 Force two-norm initial, final = 0.0183181 3.4584e-08 Force max component initial, final = 0.0147976 2.46354e-08 Final line search alpha, max atom move = 1 2.46354e-08 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3267 | 4.3267 | 4.3267 | 0.0 | 96.99 Neigh | 0.0036585 | 0.0036585 | 0.0036585 | 0.0 | 0.08 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 0.74 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.02 Other | | 0.09639 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488283 -2.9877232 -2.9877232 6.8830712 5.1047963 -3.4665297 19.010947 -2.9877232 0 1488300 -2.987859 -2.987859 -0.23079009 -1.9409637 0.19924359 1.0493499 -2.987859 0 1488400 -2.9878813 -2.9878813 0.54645922 0.64951495 0.1913324 0.7985303 -2.9878813 0 1488500 -2.9878836 -2.9878836 -0.20710718 -0.22524173 -0.36934942 -0.026730394 -2.9878836 0 1488600 -2.9878839 -2.9878839 0.020149155 -0.01691914 -0.037039202 0.11440581 -2.9878839 0 1488700 -2.987884 -2.987884 -0.013346174 -0.001929944 -0.061697284 0.023588705 -2.987884 0 1488800 -2.987884 -2.987884 -0.0088436111 -0.0041339284 -0.011080256 -0.011316649 -2.987884 0 1488900 -2.987884 -2.987884 -2.9905003e-07 5.6391968e-05 -6.9658282e-06 -5.032329e-05 -2.987884 0 1488987 -2.987884 -2.987884 -1.6712928e-06 -3.2109644e-06 -7.0936067e-06 5.2906928e-06 -2.987884 0 Loop time of 4.85943 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98772322115 -2.98788404752 -2.98788404752 Force two-norm initial, final = 0.028377 1.49322e-08 Force max component initial, final = 0.0260515 9.72578e-09 Final line search alpha, max atom move = 0.5 4.86289e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7129 | 4.7129 | 4.7129 | 0.0 | 96.98 Neigh | 0.0054102 | 0.0054102 | 0.0054102 | 0.0 | 0.11 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.01 Other | | 0.104 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488987 -2.9853646 -2.9853646 9.103846 3.979355 -2.3439686 25.676151 -2.9853646 0 1489000 -2.9855876 -2.9855876 3.2361756 1.9301646 5.3176672 2.4606951 -2.9855876 0 1489100 -2.9856382 -2.9856382 0.50617575 -0.11210251 0.15328783 1.4773419 -2.9856382 0 1489200 -2.9856387 -2.9856387 -0.0049104608 -0.025447774 0.0084768931 0.0022394987 -2.9856387 0 1489300 -2.9856387 -2.9856387 0.0037891674 -0.017715713 0.030951107 -0.001867892 -2.9856387 0 1489400 -2.9856387 -2.9856387 8.9826629e-05 8.1078233e-05 7.3859153e-05 0.0001145425 -2.9856387 0 1489412 -2.9856387 -2.9856387 -3.5756355e-05 -5.6528436e-05 -7.5063549e-05 2.4322921e-05 -2.9856387 0 Loop time of 2.82529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.9853646174 -2.98563874608 -2.98563874608 Force two-norm initial, final = 0.0371023 1.55244e-07 Force max component initial, final = 0.0351988 1.02961e-07 Final line search alpha, max atom move = 0.5 5.14806e-08 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7316 | 2.7316 | 2.7316 | 0.0 | 96.69 Neigh | 0.0098748 | 0.0098748 | 0.0098748 | 0.0 | 0.35 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Other | | 0.0616 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489412 -2.9828507 -2.9828507 10.154239 2.6013566 -1.4199873 29.281348 -2.9828507 0 1489500 -2.9831878 -2.9831878 0.1988168 -0.028408642 0.032721008 0.59213803 -2.9831878 0 1489600 -2.9831915 -2.9831915 0.060903902 0.092044531 0.078516528 0.012150648 -2.9831915 0 1489700 -2.9831916 -2.9831916 -0.018597053 -0.022732538 0.0047951278 -0.037853748 -2.9831916 0 1489800 -2.9831916 -2.9831916 0.00028135409 -0.0017741052 0.0025138419 0.00010432561 -2.9831916 0 1489900 -2.9831916 -2.9831916 5.388622e-05 -8.6023076e-05 0.00020084114 4.6840594e-05 -2.9831916 0 1489904 -2.9831916 -2.9831916 9.4722621e-06 -2.4993549e-05 4.9976287e-05 3.4340485e-06 -2.9831916 0 Loop time of 3.25198 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98285066632 -2.9831915584 -2.9831915584 Force two-norm initial, final = 0.0418633 9.36667e-08 Force max component initial, final = 0.0401617 6.85867e-08 Final line search alpha, max atom move = 1 6.85867e-08 Iterations, force evaluations = 492 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1505 | 3.1505 | 3.1505 | 0.0 | 96.88 Neigh | 0.0056839 | 0.0056839 | 0.0056839 | 0.0 | 0.17 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 0.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.02 Other | | 0.07064 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489904 -2.9804182 -2.9804182 10.160925 1.2485025 -0.77522995 30.009502 -2.9804182 0 1490000 -2.9807626 -2.9807626 -0.14056164 0.23645416 -0.26190175 -0.39623732 -2.9807626 0 1490100 -2.9807662 -2.9807662 -0.041419476 -0.028558902 -0.13314491 0.037445387 -2.9807662 0 1490200 -2.9807665 -2.9807665 -0.038895623 -0.075980865 0.004472097 -0.045178101 -2.9807665 0 1490300 -2.9807665 -2.9807665 0.0019124671 0.0014737068 0.002960515 0.0013031794 -2.9807665 0 1490400 -2.9807665 -2.9807665 -0.00015267032 -0.0002222705 -0.00019075292 -4.4987546e-05 -2.9807665 0 1490500 -2.9807665 -2.9807665 2.0461929e-06 4.8118768e-06 1.0031978e-06 3.2350426e-07 -2.9807665 0 1490600 -2.9807665 -2.9807665 -3.4300932e-08 -7.7146231e-08 -6.7597561e-08 4.1840997e-08 -2.9807665 0 1490609 -2.9807665 -2.9807665 -3.0438111e-10 7.6020663e-09 -3.9621971e-09 -4.5530126e-09 -2.9807665 0 Loop time of 4.57134 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9804181917 -2.98076647839 -2.98076647839 Force two-norm initial, final = 0.0427293 1.47592e-11 Force max component initial, final = 0.041185 1.04408e-11 Final line search alpha, max atom move = 0.5 5.22038e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4252 | 4.4252 | 4.4252 | 0.0 | 96.80 Neigh | 0.010603 | 0.010603 | 0.010603 | 0.0 | 0.23 Comm | 0.035147 | 0.035147 | 0.035147 | 0.0 | 0.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.02 Other | | 0.09957 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490609 -2.9781855 -2.9781855 9.5778965 0.22766695 -0.33894728 28.84497 -2.9781855 0 1490700 -2.9785002 -2.9785002 0.23577842 0.65709239 0.09064794 -0.040405068 -2.9785002 0 1490800 -2.9785019 -2.9785019 0.025899467 0.018708601 0.026360875 0.032628925 -2.9785019 0 1490900 -2.9785019 -2.9785019 0.032597582 0.044722224 0.03466166 0.018408864 -2.9785019 0 1491000 -2.9785019 -2.9785019 -0.0048135532 -0.0030315162 -0.007446775 -0.0039623684 -2.9785019 0 1491100 -2.9785019 -2.9785019 -0.00084261968 -0.00080200293 -0.00072146427 -0.0010043918 -2.9785019 0 1491200 -2.9785019 -2.9785019 -0.00022138373 -0.00028074623 -7.9774816e-05 -0.00030363015 -2.9785019 0 1491254 -2.9785019 -2.9785019 1.5727198e-05 -8.9040357e-05 3.8256115e-05 9.7965837e-05 -2.9785019 0 Loop time of 4.32133 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9781855378 -2.9785019285 -2.9785019285 Force two-norm initial, final = 0.0410056 2.46662e-07 Force max component initial, final = 0.0396113 1.34525e-07 Final line search alpha, max atom move = 1 1.34525e-07 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1846 | 4.1846 | 4.1846 | 0.0 | 96.84 Neigh | 0.0093677 | 0.0093677 | 0.0093677 | 0.0 | 0.22 Comm | 0.032693 | 0.032693 | 0.032693 | 0.0 | 0.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.02 Other | | 0.09387 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 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 : 1491254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491254 -2.9762062 -2.9762062 8.6934773 -0.42690326 -0.096385157 26.60372 -2.9762062 0 1491300 -2.9764623 -2.9764623 -0.21461061 0.0049000364 -0.61607626 -0.032655592 -2.9764623 0 1491400 -2.9764716 -2.9764716 0.0034357045 -0.047127401 0.046408058 0.011026457 -2.9764716 0 1491500 -2.9764717 -2.9764717 -0.04885493 -0.041054202 -0.038292345 -0.067218242 -2.9764717 0 1491600 -2.9764717 -2.9764717 0.001263493 0.0024716551 -0.0042434018 0.0055622256 -2.9764717 0 1491700 -2.9764717 -2.9764717 0.00029253547 0.00067856654 0.00040910701 -0.00021006714 -2.9764717 0 1491800 -2.9764717 -2.9764717 1.3576536e-05 1.9335419e-05 5.7156558e-05 -3.5762371e-05 -2.9764717 0 1491900 -2.9764717 -2.9764717 6.8770225e-09 1.9290161e-07 4.759118e-08 -2.1986172e-07 -2.9764717 0 1491939 -2.9764717 -2.9764717 1.1631886e-09 2.2629252e-09 3.8682674e-09 -2.6416267e-09 -2.9764717 0 Loop time of 4.66449 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97620615517 -2.97647173192 -2.97647173192 Force two-norm initial, final = 0.0377919 1.00681e-11 Force max component initial, final = 0.0365558 5.31807e-12 Final line search alpha, max atom move = 1 5.31807e-12 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.524 | 4.524 | 4.524 | 0.0 | 96.99 Neigh | 0.0070627 | 0.0070627 | 0.0070627 | 0.0 | 0.15 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.0989 | | | 2.12 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: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491939 -2.9744954 -2.9744954 7.5982856 -0.77502788 0.020146332 23.549738 -2.9744954 0 1492000 -2.9746997 -2.9746997 0.45694163 1.0277293 -0.034109553 0.37720514 -2.9746997 0 1492100 -2.9747044 -2.9747044 0.0061718321 0.016855751 -0.0051843617 0.0068441065 -2.9747044 0 1492200 -2.9747045 -2.9747045 0.0036675535 -0.0036772559 0.010111178 0.0045687388 -2.9747045 0 1492300 -2.9747045 -2.9747045 0.00033954887 0.00035382439 0.00051314072 0.00015168151 -2.9747045 0 1492302 -2.9747045 -2.9747045 1.9250471e-07 2.3287292e-06 -2.7570161e-06 1.005801e-06 -2.9747045 0 Loop time of 2.42075 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97449542718 -2.97470446805 -2.97470446805 Force two-norm initial, final = 0.0334575 5.64665e-08 Force max component initial, final = 0.0323781 1.03599e-08 Final line search alpha, max atom move = 0.5 5.17995e-09 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 96.68 Neigh | 0.0086124 | 0.0086124 | 0.0086124 | 0.0 | 0.36 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 0.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.02 Other | | 0.05246 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492302 -2.9730446 -2.9730446 6.4179073 -1.0517398 0.085434659 20.220027 -2.9730446 0 1492400 -2.9731994 -2.9731994 -0.15152666 -0.29372891 -0.19217123 0.03132016 -2.9731994 0 1492500 -2.9732002 -2.9732002 -0.084252134 -0.094330215 0.054958143 -0.21338433 -2.9732002 0 1492600 -2.9732003 -2.9732003 0.036915155 0.03162557 0.094211103 -0.015091208 -2.9732003 0 1492700 -2.9732003 -2.9732003 -0.017759252 -0.016056125 -0.040487265 0.0032656329 -2.9732003 0 1492800 -2.9732003 -2.9732003 0.011902097 0.01236867 0.013380821 0.0099568004 -2.9732003 0 1492900 -2.9732003 -2.9732003 -4.1446082e-06 -5.6596596e-05 2.4452637e-05 1.9710134e-05 -2.9732003 0 1492917 -2.9732003 -2.9732003 0.0001521072 8.2217306e-05 0.0002287078 0.0001453965 -2.9732003 0 Loop time of 4.06907 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 = -2.97304455003 -2.97320030582 -2.97320030582 Force two-norm initial, final = 0.0287457 4.11911e-07 Force max component initial, final = 0.0278148 3.14742e-07 Final line search alpha, max atom move = 1 3.14742e-07 Iterations, force evaluations = 615 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9429 | 3.9429 | 3.9429 | 0.0 | 96.90 Neigh | 0.006387 | 0.006387 | 0.006387 | 0.0 | 0.16 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 0.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.02 Other | | 0.08819 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492917 -2.9718412 -2.9718412 5.2988499 -1.0993273 0.073469755 16.922407 -2.9718412 0 1493000 -2.9719476 -2.9719476 0.34073741 -0.076057103 0.92852006 0.16974928 -2.9719476 0 1493100 -2.9719511 -2.9719511 0.14042961 0.49317784 -0.0927249 0.020835905 -2.9719511 0 1493200 -2.9719513 -2.9719513 -0.0055210279 0.035723336 -0.032550522 -0.019735898 -2.9719513 0 1493300 -2.9719514 -2.9719514 0.024169272 0.098761653 0.052888736 -0.079142572 -2.9719514 0 1493400 -2.9719514 -2.9719514 -0.0075577708 -0.012965026 -0.0089591439 -0.00074914271 -2.9719514 0 1493500 -2.9719514 -2.9719514 0.00037256551 0.00040669098 0.00030959135 0.00040141419 -2.9719514 0 1493511 -2.9719514 -2.9719514 0.00041745459 0.00028159997 0.00025139334 0.00071937045 -2.9719514 0 Loop time of 3.97137 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97184123459 -2.97195137815 -2.97195137815 Force two-norm initial, final = 0.024069 1.11972e-06 Force max component initial, final = 0.0232894 9.90031e-07 Final line search alpha, max atom move = 1 9.90031e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8477 | 3.8477 | 3.8477 | 0.0 | 96.89 Neigh | 0.0064003 | 0.0064003 | 0.0064003 | 0.0 | 0.16 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 0.76 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.02 Other | | 0.08646 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493511 -2.9708731 -2.9708731 4.2457695 -1.05605 0.12766938 13.665689 -2.9708731 0 1493600 -2.9709452 -2.9709452 0.69910581 0.37997583 0.85979863 0.85754297 -2.9709452 0 1493700 -2.9709459 -2.9709459 -0.02316456 -0.0040472327 -0.024245532 -0.041200917 -2.9709459 0 1493800 -2.9709459 -2.9709459 0.016007944 -0.0077808912 -0.00065155288 0.056456275 -2.9709459 0 1493900 -2.9709459 -2.9709459 -0.0067739339 0.0092502598 -0.022992158 -0.006579903 -2.9709459 0 1494000 -2.9709459 -2.9709459 -0.0025652318 -0.0049839672 -0.00081491359 -0.0018968145 -2.9709459 0 1494100 -2.9709459 -2.9709459 -9.8588672e-05 -1.8200853e-05 -0.0002046511 -7.2914064e-05 -2.9709459 0 1494200 -2.9709459 -2.9709459 -2.9779817e-06 -9.9548518e-06 2.8420416e-06 -1.821135e-06 -2.9709459 0 1494215 -2.9709459 -2.9709459 -4.5583029e-07 -1.6726898e-06 1.3064187e-06 -1.0012197e-06 -2.9709459 0 Loop time of 4.59378 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9708730997 -2.97094593237 -2.97094593237 Force two-norm initial, final = 0.0194514 4.17409e-09 Force max component initial, final = 0.0188148 2.30378e-09 Final line search alpha, max atom move = 0.5 1.15189e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4536 | 4.4536 | 4.4536 | 0.0 | 96.95 Neigh | 0.0038109 | 0.0038109 | 0.0038109 | 0.0 | 0.08 Comm | 0.034986 | 0.034986 | 0.034986 | 0.0 | 0.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494215 -2.9701272 -2.9701272 3.2840761 -0.91879691 0.18782674 10.583198 -2.9701272 0 1494300 -2.9701703 -2.9701703 0.24971325 0.2898238 0.11497772 0.34433824 -2.9701703 0 1494400 -2.9701711 -2.9701711 0.030273221 0.033198694 0.11554052 -0.057919551 -2.9701711 0 1494500 -2.9701712 -2.9701712 -0.040858372 -0.062931928 0.030043738 -0.089686925 -2.9701712 0 1494600 -2.9701712 -2.9701712 0.037848305 0.054516041 0.055660638 0.0033682377 -2.9701712 0 1494700 -2.9701712 -2.9701712 0.0011268367 0.00095360963 -0.00068751817 0.0031144187 -2.9701712 0 1494800 -2.9701712 -2.9701712 -5.3541634e-05 -4.6175676e-05 -4.3072795e-05 -7.1376431e-05 -2.9701712 0 1494900 -2.9701712 -2.9701712 3.7987599e-06 1.3873233e-05 1.9923634e-05 -2.2400588e-05 -2.9701712 0 1494921 -2.9701712 -2.9701712 3.1845624e-10 -1.7458479e-08 2.2502113e-08 -4.0882653e-09 -2.9701712 0 Loop time of 4.74031 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97012721541 -2.97017124304 -2.97017124304 Force two-norm initial, final = 0.0150711 2.69209e-09 Force max component initial, final = 0.0145757 4.97942e-10 Final line search alpha, max atom move = 0.5 2.48971e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5987 | 4.5987 | 4.5987 | 0.0 | 97.01 Neigh | 0.0040379 | 0.0040379 | 0.0040379 | 0.0 | 0.09 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.1013 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494921 -2.9695938 -2.9695938 2.3386203 -0.59719894 0.078524366 7.5345354 -2.9695938 0 1495000 -2.9696162 -2.9696162 0.15913561 -0.27773288 -0.096713997 0.85185371 -2.9696162 0 1495100 -2.9696165 -2.9696165 0.025131891 -0.0014805174 0.019515559 0.057360632 -2.9696165 0 1495200 -2.9696166 -2.9696166 0.0023596273 -0.0054345606 0.0032104512 0.0093029914 -2.9696166 0 1495300 -2.9696166 -2.9696166 -8.2957108e-05 8.4855439e-06 2.1166258e-05 -0.00027852313 -2.9696166 0 1495400 -2.9696166 -2.9696166 5.1047719e-05 7.9614502e-05 8.1021159e-05 -7.492503e-06 -2.9696166 0 1495488 -2.9696166 -2.9696166 5.632781e-06 5.4937659e-06 5.2371214e-06 6.1674556e-06 -2.9696166 0 Loop time of 3.73942 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96959380354 -2.96961655244 -2.96961655244 Force two-norm initial, final = 0.0107227 1.41865e-08 Force max component initial, final = 0.0103796 8.49636e-09 Final line search alpha, max atom move = 1 8.49636e-09 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6256 | 3.6256 | 3.6256 | 0.0 | 96.96 Neigh | 0.0035002 | 0.0035002 | 0.0035002 | 0.0 | 0.09 Comm | 0.028451 | 0.028451 | 0.028451 | 0.0 | 0.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.02 Other | | 0.08116 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51848 ave 51848 max 51848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51848 Ave neighs/atom = 446.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495488 -2.9692651 -2.9692651 1.384524 -0.38962621 -0.0025201003 4.5457182 -2.9692651 0 1495500 -2.9692719 -2.9692719 -0.026085187 -0.16089353 -0.043070425 0.1257084 -2.9692719 0 1495600 -2.9692737 -2.9692737 -0.12774732 -0.21416496 -0.054625632 -0.11445137 -2.9692737 0 1495700 -2.9692737 -2.9692737 -0.0077016342 0.0090129539 -0.02527139 -0.0068464667 -2.9692737 0 1495800 -2.9692737 -2.9692737 0.0037121089 0.0071722792 0.0022837028 0.0016803448 -2.9692737 0 1495843 -2.9692737 -2.9692737 -8.7453532e-07 -6.3528005e-08 -4.3795758e-06 1.8194978e-06 -2.9692737 0 Loop time of 2.32139 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96926512125 -2.96927372928 -2.96927372928 Force two-norm initial, final = 0.00647756 4.06614e-07 Force max component initial, final = 0.00626339 7.34246e-08 Final line search alpha, max atom move = 0.5 3.67123e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2529 | 2.2529 | 2.2529 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.02 Other | | 0.05059 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495843 -2.9691369 -2.9691369 0.50328244 -0.189007 -0.039147196 1.7380015 -2.9691369 0 1495900 -2.9691382 -2.9691382 -0.013916624 0.029728256 -0.010515779 -0.060962348 -2.9691382 0 1496000 -2.9691382 -2.9691382 -0.020323874 -0.015542265 -0.0069899477 -0.038439409 -2.9691382 0 1496100 -2.9691382 -2.9691382 -0.0037385416 -0.0036731002 -0.0021228722 -0.0054196526 -2.9691382 0 1496200 -2.9691382 -2.9691382 2.586165e-05 0.00027010727 -6.9964382e-05 -0.00012255794 -2.9691382 0 1496203 -2.9691382 -2.9691382 2.6741093e-07 -1.578499e-05 6.1771024e-05 -4.5183801e-05 -2.9691382 0 Loop time of 2.39632 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96913690131 -2.96913822869 -2.96913822869 Force two-norm initial, final = 0.00248602 1.34624e-07 Force max component initial, final = 0.00239501 8.51254e-08 Final line search alpha, max atom move = 0.5 4.25627e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3268 | 2.3268 | 2.3268 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Other | | 0.05158 | | | 2.15 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: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496203 -2.9692077 -2.9692077 -0.22342369 0.12564008 0.021827642 -0.81773879 -2.9692077 0 1496300 -2.969208 -2.969208 0.00035410472 0.018386701 -0.017397892 7.3504807e-05 -2.969208 0 1496400 -2.969208 -2.969208 0.00097146091 0.0025664637 -0.0014832008 0.0018311198 -2.969208 0 1496500 -2.969208 -2.969208 -4.7751068e-06 -2.6449466e-06 -1.8379014e-05 6.6986402e-06 -2.969208 0 1496555 -2.969208 -2.969208 -5.1994251e-06 -2.4166157e-06 -7.9963806e-06 -5.1852789e-06 -2.969208 0 Loop time of 2.31175 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96920771362 -2.96920803131 -2.96920803131 Force two-norm initial, final = 0.00117909 1.55786e-08 Force max component initial, final = 0.00112691 1.10195e-08 Final line search alpha, max atom move = 1 1.10195e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2437 | 2.2437 | 2.2437 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 0.75 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.02 Other | | 0.05024 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496555 -2.9694754 -2.9694754 -1.0715434 0.3608776 -0.032601617 -3.5429061 -2.9694754 0 1496600 -2.9694805 -2.9694805 0.021231523 0.064027646 0.0028422471 -0.003175324 -2.9694805 0 1496700 -2.9694808 -2.9694808 0.018142851 0.050495902 -0.020672373 0.024605024 -2.9694808 0 1496800 -2.9694808 -2.9694808 0.018001201 0.016929135 0.026723877 0.010350591 -2.9694808 0 1496900 -2.9694808 -2.9694808 0.00082698286 0.0014558524 -0.0002833888 0.001308485 -2.9694808 0 1497000 -2.9694808 -2.9694808 0.0001314339 0.00015385628 1.2671419e-05 0.000227774 -2.9694808 0 1497084 -2.9694808 -2.9694808 -1.9786322e-05 1.211723e-05 3.1068891e-05 -0.00010254509 -2.9694808 0 Loop time of 3.55432 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 = -2.96947542998 -2.96948082473 -2.96948082473 Force two-norm initial, final = 0.00505109 1.75055e-07 Force max component initial, final = 0.00488232 1.41313e-07 Final line search alpha, max atom move = 1 1.41313e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4513 | 3.4513 | 3.4513 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.74 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.02 Other | | 0.07604 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497084 -2.9699459 -2.9699459 -1.8752397 0.49967034 -0.059197495 -6.0661921 -2.9699459 0 1497100 -2.9699591 -2.9699591 0.10877184 -0.44664921 -0.17023794 0.94320267 -2.9699591 0 1497200 -2.9699619 -2.9699619 -0.22593229 -0.25138312 -0.19335794 -0.2330558 -2.9699619 0 1497300 -2.9699623 -2.9699623 0.016919917 -0.0027939103 0.078115588 -0.024561927 -2.9699623 0 1497400 -2.9699623 -2.9699623 0.017998701 0.013563994 0.013590271 0.026841837 -2.9699623 0 1497500 -2.9699623 -2.9699623 -0.0036829959 -0.0003504022 -0.0025327835 -0.008165802 -2.9699623 0 1497600 -2.9699623 -2.9699623 0.0010272255 0.0018504585 0.0013694763 -0.00013825846 -2.9699623 0 1497700 -2.9699623 -2.9699623 1.8436016e-05 8.2987756e-06 -1.8864887e-05 6.5874161e-05 -2.9699623 0 1497791 -2.9699623 -2.9699623 5.0159603e-11 5.4321859e-08 -3.9769387e-08 -1.4401993e-08 -2.9699623 0 Loop time of 4.69035 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.96994587349 -2.96996228422 -2.96996228422 Force two-norm initial, final = 0.00864041 3.14298e-09 Force max component initial, final = 0.00835878 7.01163e-10 Final line search alpha, max atom move = 0.5 3.50582e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5502 | 4.5502 | 4.5502 | 0.0 | 97.01 Neigh | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.04 Comm | 0.035407 | 0.035407 | 0.035407 | 0.0 | 0.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 1497791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497791 -2.9706269 -2.9706269 -2.7311089 0.66205116 -0.15047484 -8.704903 -2.9706269 0 1497800 -2.9706535 -2.9706535 1.1608408 0.6597016 2.3402191 0.4826018 -2.9706535 0 1497900 -2.9706607 -2.9706607 0.10894219 0.063239984 0.23631428 0.027272321 -2.9706607 0 1498000 -2.9706608 -2.9706608 -0.02308433 -0.019825359 -0.019843045 -0.029584584 -2.9706608 0 1498100 -2.9706608 -2.9706608 0.026292358 0.024131104 0.01514986 0.039596111 -2.9706608 0 1498200 -2.9706608 -2.9706608 0.00038133786 0.00038218831 0.0006096039 0.00015222138 -2.9706608 0 1498300 -2.9706608 -2.9706608 0.00025246678 -8.5466866e-05 0.00027415506 0.00056871216 -2.9706608 0 1498356 -2.9706608 -2.9706608 0.00016461405 -1.0588285e-05 0.0003269958 0.00017743465 -2.9706608 0 Loop time of 3.70082 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 = -2.97062686013 -2.97066076535 -2.97066076535 Force two-norm initial, final = 0.0123865 6.69699e-07 Force max component initial, final = 0.0119928 4.50408e-07 Final line search alpha, max atom move = 1 4.50408e-07 Iterations, force evaluations = 565 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5894 | 3.5894 | 3.5894 | 0.0 | 96.99 Neigh | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.05 Comm | 0.028323 | 0.028323 | 0.028323 | 0.0 | 0.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.02 Other | | 0.08058 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1498356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498356 -2.9715285 -2.9715285 -3.4991151 0.81867462 -0.095496575 -11.220523 -2.9715285 0 1498400 -2.9715827 -2.9715827 0.67183031 1.6656779 1.5260012 -1.1761883 -2.9715827 0 1498500 -2.971586 -2.971586 0.06099653 0.081311461 0.07073954 0.03093859 -2.971586 0 1498600 -2.9715861 -2.9715861 -0.0085083175 -0.006923894 -0.0052661305 -0.013334928 -2.9715861 0 1498700 -2.9715861 -2.9715861 -0.00018462097 -0.00047744706 -0.00057382814 0.00049741228 -2.9715861 0 1498800 -2.9715861 -2.9715861 5.1808309e-05 5.2901907e-05 5.2679986e-05 4.9843033e-05 -2.9715861 0 1498900 -2.9715861 -2.9715861 -3.4337129e-05 -5.0542413e-05 -2.9983357e-05 -2.2485617e-05 -2.9715861 0 1499000 -2.9715861 -2.9715861 1.2240475e-05 1.7879741e-05 1.0962061e-05 7.8796247e-06 -2.9715861 0 1499062 -2.9715861 -2.9715861 -2.3294141e-09 5.0534526e-08 -1.1412127e-08 -4.6110641e-08 -2.9715861 0 Loop time of 4.79846 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9715285361 -2.97158606222 -2.97158606222 Force two-norm initial, final = 0.0159624 4.57206e-09 Force max component initial, final = 0.0154549 1.05685e-09 Final line search alpha, max atom move = 0.5 5.28423e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6539 | 4.6539 | 4.6539 | 0.0 | 96.99 Neigh | 0.002558 | 0.002558 | 0.002558 | 0.0 | 0.05 Comm | 0.036022 | 0.036022 | 0.036022 | 0.0 | 0.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.105 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1499062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499062 -2.972662 -2.972662 -4.3081026 0.87375014 -0.092858515 -13.705199 -2.972662 0 1499100 -2.9727432 -2.9727432 -1.6835222 -1.5421789 -1.6753607 -1.833027 -2.9727432 0 1499200 -2.9727496 -2.9727496 -0.031484397 0.014160416 -0.15000625 0.041392646 -2.9727496 0 1499300 -2.9727497 -2.9727497 0.018772225 -0.0020503609 0.032173477 0.02619356 -2.9727497 0 1499400 -2.9727497 -2.9727497 0.019897277 0.061538171 0.00097400891 -0.0028203499 -2.9727497 0 1499500 -2.9727497 -2.9727497 -0.00025901396 -0.0010170379 -0.00085792954 0.0010979256 -2.9727497 0 1499556 -2.9727497 -2.9727497 0.00067071155 0.0017267179 0.00011664074 0.00016877602 -2.9727497 0 Loop time of 3.32414 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97266195902 -2.97274973384 -2.97274973384 Force two-norm initial, final = 0.0194879 2.55996e-06 Force max component initial, final = 0.0188714 2.37663e-06 Final line search alpha, max atom move = 1 2.37663e-06 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2241 | 3.2241 | 3.2241 | 0.0 | 96.99 Neigh | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.06 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.01 Other | | 0.07276 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 1499556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499556 -2.9740409 -2.9740409 -5.0662188 0.93114477 -0.026057489 -16.103744 -2.9740409 0 1499600 -2.9741608 -2.9741608 0.0047370553 -0.089425429 -1.4124682 1.5161048 -2.9741608 0 1499700 -2.9741649 -2.9741649 0.022707977 0.14084418 -0.022648632 -0.050071621 -2.9741649 0 1499800 -2.9741652 -2.9741652 0.011882154 0.037757609 -0.050255109 0.048143963 -2.9741652 0 1499900 -2.9741652 -2.9741652 0.0050952735 0.00018322331 0.0024337729 0.012668824 -2.9741652 0 1500000 -2.9741652 -2.9741652 -0.0010437474 0.0036485606 0.0011149554 -0.0078947581 -2.9741652 0 1500075 -2.9741652 -2.9741652 0.00019538782 0.00021298469 0.0002603947 0.00011278408 -2.9741652 0 Loop time of 3.70179 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9740408814 -2.97416518418 -2.97416518418 Force two-norm initial, final = 0.0228957 4.96934e-07 Force max component initial, final = 0.0221658 3.58276e-07 Final line search alpha, max atom move = 1 3.58276e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5881 | 3.5881 | 3.5881 | 0.0 | 96.93 Neigh | 0.0051012 | 0.0051012 | 0.0051012 | 0.0 | 0.14 Comm | 0.027804 | 0.027804 | 0.027804 | 0.0 | 0.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.02 Other | | 0.08004 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500075 -2.975676 -2.975676 -5.9259527 0.73066709 -0.056469713 -18.452055 -2.975676 0 1500100 -2.9758269 -2.9758269 0.2288357 1.7269623 0.035592314 -1.0760476 -2.9758269 0 1500200 -2.9758423 -2.9758423 0.11482953 0.10351854 0.15517531 0.085794758 -2.9758423 0 1500300 -2.9758425 -2.9758425 -0.000723881 -0.059884139 0.0013357306 0.056376765 -2.9758425 0 1500400 -2.9758425 -2.9758425 -0.039140687 -0.050334751 -0.020726543 -0.046360767 -2.9758425 0 1500500 -2.9758425 -2.9758425 0.0015613867 0.00382184 4.3466764e-06 0.00085797359 -2.9758425 0 1500600 -2.9758425 -2.9758425 -0.00070346707 -0.00098178467 -0.00038592351 -0.00074269302 -2.9758425 0 1500636 -2.9758425 -2.9758425 -1.1832584e-05 -1.0552453e-05 -4.2884112e-05 1.7938814e-05 -2.9758425 0 Loop time of 3.68468 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 = -2.97567595812 -2.97584254619 -2.97584254619 Force two-norm initial, final = 0.0262166 7.19431e-08 Force max component initial, final = 0.0253869 5.89748e-08 Final line search alpha, max atom move = 1 5.89748e-08 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5724 | 3.5724 | 3.5724 | 0.0 | 96.95 Neigh | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 0.14 Comm | 0.02747 | 0.02747 | 0.02747 | 0.0 | 0.75 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.02 Other | | 0.07875 | | | 2.14 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: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500636 -2.9775697 -2.9775697 -6.6934724 0.45908701 0.02642796 -20.565932 -2.9775697 0 1500700 -2.9777642 -2.9777642 -0.23646779 -1.2655112 0.22524912 0.33085868 -2.9777642 0 1500800 -2.9777816 -2.9777816 0.13269416 0.089197423 0.33394868 -0.025063634 -2.9777816 0 1500900 -2.9777817 -2.9777817 0.041254059 0.088018093 0.1037827 -0.068038612 -2.9777817 0 1501000 -2.9777818 -2.9777818 -0.0041135483 -0.0085374642 0.0012184075 -0.0050215881 -2.9777818 0 1501100 -2.9777818 -2.9777818 0.0026523561 -0.004740766 -0.0084855997 0.021183434 -2.9777818 0 1501200 -2.9777818 -2.9777818 -0.0014234717 -0.0022032797 -0.0018772282 -0.0001899073 -2.9777818 0 1501300 -2.9777818 -2.9777818 -0.0012175254 -8.4083622e-05 0.0024691928 -0.0060376855 -2.9777818 0 1501400 -2.9777818 -2.9777818 0.00077555999 0.0019430429 -0.00029792503 0.00068156215 -2.9777818 0 1501500 -2.9777818 -2.9777818 0.00018638264 0.00039441119 0.00026526668 -0.00010052994 -2.9777818 0 1501600 -2.9777818 -2.9777818 7.5036057e-05 -3.5707464e-05 0.00018794078 7.2874858e-05 -2.9777818 0 1501700 -2.9777818 -2.9777818 -1.2189918e-06 -2.3807915e-06 -8.5200956e-07 -4.2417426e-07 -2.9777818 0 1501753 -2.9777818 -2.9777818 7.4595059e-06 1.0293698e-05 1.2991731e-05 -9.0691141e-07 -2.9777818 0 Loop time of 7.36831 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97756971085 -2.97778176571 -2.97778176571 Force two-norm initial, final = 0.0292136 2.34226e-08 Force max component initial, final = 0.0282809 1.78565e-08 Final line search alpha, max atom move = 1 1.78565e-08 Iterations, force evaluations = 1117 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1455 | 7.1455 | 7.1455 | 0.0 | 96.98 Neigh | 0.0042889 | 0.0042889 | 0.0042889 | 0.0 | 0.06 Comm | 0.055768 | 0.055768 | 0.055768 | 0.0 | 0.76 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.02 Other | | 0.1613 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501753 -2.9797109 -2.9797109 -7.4475656 -0.060591643 0.15072528 -22.432831 -2.9797109 0 1501800 -2.979955 -2.979955 -0.88981914 -1.2387775 -0.30314814 -1.1275318 -2.979955 0 1501900 -2.9799661 -2.9799661 0.18104483 0.31029084 0.53008039 -0.29723674 -2.9799661 0 1502000 -2.9799671 -2.9799671 0.040249801 0.11621891 -0.11299152 0.11752201 -2.9799671 0 1502100 -2.9799675 -2.9799675 0.0021314795 -0.069727766 0.065794998 0.010327207 -2.9799675 0 1502200 -2.9799676 -2.9799676 0.012117822 0.042355187 0.007479337 -0.013481059 -2.9799676 0 1502300 -2.9799676 -2.9799676 -6.9137208e-05 2.2678918e-05 -0.00014696631 -8.3124227e-05 -2.9799676 0 1502373 -2.9799676 -2.9799676 -7.5736756e-07 1.3294026e-06 -2.4201961e-06 -1.1813092e-06 -2.9799676 0 Loop time of 4.0161 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97971092955 -2.97996755289 -2.97996755289 Force two-norm initial, final = 0.0318598 4.83999e-09 Force max component initial, final = 0.0308308 3.32442e-09 Final line search alpha, max atom move = 1 3.32442e-09 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8911 | 3.8911 | 3.8911 | 0.0 | 96.89 Neigh | 0.0059731 | 0.0059731 | 0.0059731 | 0.0 | 0.15 Comm | 0.030809 | 0.030809 | 0.030809 | 0.0 | 0.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.02 Other | | 0.08746 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502373 -2.9820545 -2.9820545 -7.8696708 -0.65348458 0.45282118 -23.408349 -2.9820545 0 1502400 -2.9823045 -2.9823045 -1.2164977 0.15759597 -3.4601661 -0.34692304 -2.9823045 0 1502500 -2.9823415 -2.9823415 0.37236418 -0.093354013 0.50853326 0.70191328 -2.9823415 0 1502600 -2.9823425 -2.9823425 0.0028276192 0.16021154 -0.17637484 0.024646158 -2.9823425 0 1502700 -2.9823426 -2.9823426 -0.0070195675 -0.033068187 0.046347091 -0.034337607 -2.9823426 0 1502800 -2.9823426 -2.9823426 0.0031509762 0.034728564 -0.014929785 -0.010345851 -2.9823426 0 1502900 -2.9823426 -2.9823426 -0.017536055 -0.036477492 0.0028412415 -0.018971916 -2.9823426 0 1503000 -2.9823426 -2.9823426 -0.00061379063 -0.00094086382 -0.00034700871 -0.00055349936 -2.9823426 0 1503100 -2.9823426 -2.9823426 -0.00056383845 -0.00063723047 -0.00045459252 -0.00059969237 -2.9823426 0 1503114 -2.9823426 -2.9823426 -5.9666004e-05 -1.026307e-05 -0.00010704087 -6.1694072e-05 -2.9823426 0 Loop time of 5.04021 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98205451408 -2.98234264275 -2.98234264275 Force two-norm initial, final = 0.0332879 2.0255e-07 Force max component initial, final = 0.0321521 1.46941e-07 Final line search alpha, max atom move = 0.5 7.34704e-08 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8876 | 4.8876 | 4.8876 | 0.0 | 96.97 Neigh | 0.0047808 | 0.0047808 | 0.0047808 | 0.0 | 0.09 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.1093 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503114 -2.9844983 -2.9844983 -8.0577152 -1.6005041 0.86310788 -23.435749 -2.9844983 0 1503200 -2.9847879 -2.9847879 0.43253593 1.1078836 0.16121245 0.028511789 -2.9847879 0 1503300 -2.9847937 -2.9847937 -0.048522099 0.065307666 -0.31570844 0.10483448 -2.9847937 0 1503400 -2.9847942 -2.9847942 0.035034106 -0.11687725 0.061882063 0.16009751 -2.9847942 0 1503500 -2.9847943 -2.9847943 0.0019826488 0.0053524675 0.0092115336 -0.0086160546 -2.9847943 0 1503600 -2.9847943 -2.9847943 -0.017898466 -0.012274668 -0.0076907821 -0.033729948 -2.9847943 0 1503700 -2.9847943 -2.9847943 -0.00086684522 -0.00054227732 -0.00050610092 -0.0015521574 -2.9847943 0 1503800 -2.9847943 -2.9847943 -0.0014704977 -0.001030943 -0.0012039656 -0.0021765847 -2.9847943 0 1503818 -2.9847943 -2.9847943 -3.577487e-05 -8.8027099e-05 -8.2504573e-05 6.3207063e-05 -2.9847943 0 Loop time of 4.67271 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98449833533 -2.98479431746 -2.98479431746 Force two-norm initial, final = 0.033419 2.60549e-07 Force max component initial, final = 0.0321698 1.20745e-07 Final line search alpha, max atom move = 0.5 6.03723e-08 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5303 | 4.5303 | 4.5303 | 0.0 | 96.95 Neigh | 0.0065112 | 0.0065112 | 0.0065112 | 0.0 | 0.14 Comm | 0.035139 | 0.035139 | 0.035139 | 0.0 | 0.75 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.09988 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503818 -2.9868688 -2.9868688 -7.569261 -2.6458943 1.6656474 -21.727536 -2.9868688 0 1503900 -2.9871151 -2.9871151 -0.34551819 -0.4486164 -0.4078397 -0.18009846 -2.9871151 0 1504000 -2.9871202 -2.9871202 -0.14477487 -0.21959376 0.019228723 -0.23395957 -2.9871202 0 1504100 -2.987123 -2.987123 -0.13925383 -0.063040945 -0.26201895 -0.092701614 -2.987123 0 1504200 -2.9871258 -2.9871258 0.30324142 0.70615414 -0.59708824 0.80065838 -2.9871258 0 1504300 -2.987127 -2.987127 -0.016664857 -0.014330586 -0.012032393 -0.023631592 -2.987127 0 1504400 -2.987127 -2.987127 0.010778097 0.0015633899 0.029520776 0.0012501264 -2.987127 0 1504500 -2.987127 -2.987127 -4.0002284e-05 0.00032828628 -0.0010794658 0.00063117271 -2.987127 0 1504600 -2.987127 -2.987127 -5.0765068e-06 1.2897108e-05 -2.1026612e-06 -2.6023967e-05 -2.987127 0 1504700 -2.987127 -2.987127 4.778613e-06 4.4497004e-06 -4.3414396e-06 1.4227578e-05 -2.987127 0 1504800 -2.987127 -2.987127 -5.4734873e-07 1.2055618e-07 -4.4476605e-07 -1.3178363e-06 -2.987127 0 1504875 -2.987127 -2.987127 8.0271147e-11 2.0808135e-09 -1.6855783e-09 -1.5442176e-10 -2.987127 0 Loop time of 7.07057 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98686877953 -2.98712699184 -2.98712699184 Force two-norm initial, final = 0.0312202 8.15517e-12 Force max component initial, final = 0.0298066 2.85275e-12 Final line search alpha, max atom move = 0.5 1.42638e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.852 | 6.852 | 6.852 | 0.0 | 96.91 Neigh | 0.010203 | 0.010203 | 0.010203 | 0.0 | 0.14 Comm | 0.05357 | 0.05357 | 0.05357 | 0.0 | 0.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.02 Other | | 0.1534 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504875 -2.9888919 -2.9888919 -6.4262364 -3.8701881 2.5870864 -17.995607 -2.9888919 0 1504900 -2.9890439 -2.9890439 0.64621925 -0.2580547 1.6839447 0.51276771 -2.9890439 0 1505000 -2.9890685 -2.9890685 0.077617381 -0.068849829 -0.1446537 0.44635567 -2.9890685 0 1505100 -2.9890695 -2.9890695 -0.014686685 -0.075039411 -0.057401939 0.088381296 -2.9890695 0 1505200 -2.9890696 -2.9890696 0.00033274432 -0.01091133 0.00012773722 0.011781826 -2.9890696 0 1505300 -2.9890696 -2.9890696 0.00079368147 -0.0031833147 0.002280942 0.0032834171 -2.9890696 0 1505400 -2.9890696 -2.9890696 -7.6516555e-05 -2.2417042e-05 -2.010635e-06 -0.00020512199 -2.9890696 0 1505500 -2.9890696 -2.9890696 9.0199943e-07 1.2469983e-06 -2.165949e-08 1.4806595e-06 -2.9890696 0 1505581 -2.9890696 -2.9890696 -1.0344085e-10 5.8200777e-09 -1.1077306e-09 -5.0226696e-09 -2.9890696 0 Loop time of 4.78745 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98889188469 -2.98906959515 -2.98906959515 Force two-norm initial, final = 0.0264074 4.72002e-10 Force max component initial, final = 0.0246736 8.91703e-11 Final line search alpha, max atom move = 0.5 4.45851e-11 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6388 | 4.6388 | 4.6388 | 0.0 | 96.90 Neigh | 0.0070052 | 0.0070052 | 0.0070052 | 0.0 | 0.15 Comm | 0.036404 | 0.036404 | 0.036404 | 0.0 | 0.76 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.1043 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505581 -2.990271 -2.990271 -4.2802638 -4.8884769 3.8782794 -11.830594 -2.990271 0 1505600 -2.9903367 -2.9903367 0.22585622 0.35398967 -0.55834629 0.88192529 -2.9903367 0 1505700 -2.9903472 -2.9903472 -0.29771403 -0.41834542 -0.356215 -0.11858167 -2.9903472 0 1505800 -2.9903477 -2.9903477 -0.075749244 -0.1237305 -0.11303053 0.0095132995 -2.9903477 0 1505900 -2.9903478 -2.9903478 -0.030189379 -0.022056147 -0.066045019 -0.0024669704 -2.9903478 0 1506000 -2.9903479 -2.9903479 -0.045756386 -0.03556359 -0.068031826 -0.033673743 -2.9903479 0 1506100 -2.9903479 -2.9903479 -0.0013816737 -0.0017740843 0.0020315492 -0.004402486 -2.9903479 0 1506200 -2.9903479 -2.9903479 0.0010841031 0.0025801558 0.0013250753 -0.00065292193 -2.9903479 0 1506292 -2.9903479 -2.9903479 -2.4979727e-05 -7.9748821e-06 -4.2756208e-05 -2.420809e-05 -2.9903479 0 Loop time of 4.68195 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99027096091 -2.99034787986 -2.99034787986 Force two-norm initial, final = 0.0189096 8.11345e-08 Force max component initial, final = 0.0162138 5.85696e-08 Final line search alpha, max atom move = 0.5 2.92848e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5391 | 4.5391 | 4.5391 | 0.0 | 96.95 Neigh | 0.0053418 | 0.0053418 | 0.0053418 | 0.0 | 0.11 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506292 -2.9908067 -2.9908067 -1.7821964 -5.748339 5.0273021 -4.6255522 -2.9908067 0 1506300 -2.9908162 -2.9908162 1.3333874 0.61690834 1.7627884 1.6204656 -2.9908162 0 1506400 -2.9908186 -2.9908186 -0.22874368 -0.13931445 -0.38825386 -0.15866274 -2.9908186 0 1506500 -2.9908188 -2.9908188 -0.0010813343 0.012429583 -0.011022287 -0.0046512985 -2.9908188 0 1506600 -2.9908188 -2.9908188 0.0054917878 0.0046350476 0.0078334963 0.0040068194 -2.9908188 0 1506700 -2.9908188 -2.9908188 0.0017141377 0.003966572 0.0046719064 -0.0034960652 -2.9908188 0 1506800 -2.9908188 -2.9908188 -0.00020213079 -0.0011459441 -0.0014024836 0.0019420354 -2.9908188 0 1506900 -2.9908188 -2.9908188 7.9225439e-07 1.5167529e-05 1.6918031e-05 -2.9708797e-05 -2.9908188 0 1507000 -2.9908188 -2.9908188 7.5270288e-09 -3.1329501e-07 1.8719986e-07 1.4867623e-07 -2.9908188 0 1507100 -2.9908188 -2.9908188 8.4997643e-07 3.77773e-06 9.4038472e-06 -1.0631648e-05 -2.9908188 0 1507200 -2.9908188 -2.9908188 5.4204712e-09 4.1731095e-08 -2.8300555e-08 2.8308733e-09 -2.9908188 0 1507297 -2.9908188 -2.9908188 -4.8072599e-11 -1.3722854e-10 -5.2479763e-11 4.5490503e-11 -2.9908188 0 Loop time of 6.53706 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99080666836 -2.99081876927 -2.99081876927 Force two-norm initial, final = 0.0123568 2.62144e-13 Force max component initial, final = 0.00787586 1.8804e-13 Final line search alpha, max atom move = 1 1.8804e-13 Iterations, force evaluations = 1005 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3474 | 6.3474 | 6.3474 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047541 | 0.047541 | 0.047541 | 0.0 | 0.73 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.1409 | | | 2.16 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: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507297 -2.990541 -2.990541 1.0091357 -5.5022617 5.7353669 2.7943019 -2.990541 0 1507300 -2.9905432 -2.9905432 0.23346226 -0.57194324 0.22450459 1.0478254 -2.9905432 0 1507400 -2.9905467 -2.9905467 -0.17402299 -0.2114458 -0.15508986 -0.15553331 -2.9905467 0 1507500 -2.9905467 -2.9905467 -0.00487391 -0.0049117869 -0.007586996 -0.0021229472 -2.9905467 0 1507600 -2.9905467 -2.9905467 -0.00021294276 -0.00021585793 -0.00047211577 4.9145437e-05 -2.9905467 0 1507653 -2.9905467 -2.9905467 -1.3099887e-06 -7.6782816e-06 7.1702003e-06 -3.421885e-06 -2.9905467 0 Loop time of 2.4405 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99054096122 -2.99054667988 -2.99054667988 Force two-norm initial, final = 0.0115935 1.89355e-07 Force max component initial, final = 0.00785726 3.50962e-08 Final line search alpha, max atom move = 0.5 1.75481e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3702 | 2.3702 | 2.3702 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Other | | 0.05192 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507653 -2.9911604 -2.9911604 -2.3900808 -0.49394047 -0.46866443 -6.2076374 -2.9911604 0 1507700 -2.9911793 -2.9911793 0.086580484 0.091797811 -0.46867435 0.63661799 -2.9911793 0 1507800 -2.9911797 -2.9911797 -0.016236876 0.023801034 -0.031680667 -0.040830994 -2.9911797 0 1507900 -2.9911797 -2.9911797 0.0081367664 0.0094413938 0.0057547494 0.0092141559 -2.9911797 0 1508000 -2.9911797 -2.9911797 -0.00038399678 -0.00029949106 -0.00065455906 -0.00019794022 -2.9911797 0 1508100 -2.9911797 -2.9911797 -0.00046652452 -0.00035634622 -0.00061082688 -0.00043240044 -2.9911797 0 1508200 -2.9911797 -2.9911797 -7.5049845e-06 -3.5490441e-07 -6.7948688e-06 -1.536518e-05 -2.9911797 0 1508300 -2.9911797 -2.9911797 6.1111712e-06 -1.6160389e-05 3.7624639e-05 -3.1307372e-06 -2.9911797 0 1508360 -2.9911797 -2.9911797 1.1095445e-09 -2.7173474e-09 6.9783816e-10 5.3481426e-09 -2.9911797 0 Loop time of 4.56142 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99116040085 -2.99117965906 -2.99117965906 Force two-norm initial, final = 0.00887628 1.63853e-10 Force max component initial, final = 0.00850474 3.69243e-11 Final line search alpha, max atom move = 0.5 1.84622e-11 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4255 | 4.4255 | 4.4255 | 0.0 | 97.02 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.05 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 0.76 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.02 Other | | 0.09836 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 1508360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508360 -2.9904699 -2.9904699 2.7106921 -5.2883546 6.3450375 7.0753934 -2.9904699 0 1508400 -2.9904932 -2.9904932 0.030989877 -0.10005755 0.19794755 -0.0049203657 -2.9904932 0 1508500 -2.990495 -2.990495 0.044524293 0.027342936 0.073310355 0.032919587 -2.990495 0 1508600 -2.990495 -2.990495 0.0012826166 0.00422718 3.2279193e-06 -0.00038255819 -2.990495 0 1508700 -2.990495 -2.990495 -0.001042259 -0.00080705967 -0.0020016809 -0.00031803647 -2.990495 0 1508800 -2.990495 -2.990495 -1.6602026e-05 -0.00036456982 0.00035306926 -3.8305516e-05 -2.990495 0 1508900 -2.990495 -2.990495 2.0088758e-05 -6.9236068e-06 4.1346512e-05 2.5843369e-05 -2.990495 0 1509000 -2.990495 -2.990495 -2.28676e-06 6.5361515e-06 -9.6348171e-06 -3.7616145e-06 -2.990495 0 1509082 -2.990495 -2.990495 -1.2713903e-06 -2.1922147e-06 -3.7724314e-07 -1.2447132e-06 -2.990495 0 Loop time of 5.01435 on 1 procs for 722 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 = -2.99046990436 -2.99049498597 -2.99049498597 Force two-norm initial, final = 0.0151443 3.51208e-09 Force max component initial, final = 0.00969224 3.00423e-09 Final line search alpha, max atom move = 1 3.00423e-09 Iterations, force evaluations = 722 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8632 | 4.8632 | 4.8632 | 0.0 | 96.99 Neigh | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 0.05 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.76 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.02 Other | | 0.1095 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509082 -2.9894692 -2.9894692 3.8632999 -4.5635217 5.9566615 10.19676 -2.9894692 0 1509100 -2.9895105 -2.9895105 0.4766428 2.0599584 1.7268173 -2.3568472 -2.9895105 0 1509200 -2.9895178 -2.9895178 -0.034079371 0.3138091 -0.29364428 -0.12240293 -2.9895178 0 1509300 -2.9895182 -2.9895182 -0.0002239376 -0.020507008 0.0074832007 0.012351994 -2.9895182 0 1509400 -2.9895182 -2.9895182 -0.0064364371 0.018767892 -0.011105717 -0.026971486 -2.9895182 0 1509500 -2.9895182 -2.9895182 -0.0010158903 -0.0011965455 -0.0074809815 0.005629856 -2.9895182 0 1509600 -2.9895182 -2.9895182 0.00059655333 0.00045316929 0.0011097438 0.00022674689 -2.9895182 0 1509700 -2.9895182 -2.9895182 -3.24234e-06 -7.5465425e-06 -8.0514008e-06 5.8709233e-06 -2.9895182 0 1509788 -2.9895182 -2.9895182 -1.2535998e-09 3.4144226e-09 -1.3064381e-08 5.8891584e-09 -2.9895182 0 Loop time of 4.66397 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98946921366 -2.98951819704 -2.98951819704 Force two-norm initial, final = 0.0177831 2.24618e-09 Force max component initial, final = 0.0139702 4.66826e-10 Final line search alpha, max atom move = 0.5 2.33413e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5237 | 4.5237 | 4.5237 | 0.0 | 96.99 Neigh | 0.0036061 | 0.0036061 | 0.0036061 | 0.0 | 0.08 Comm | 0.035188 | 0.035188 | 0.035188 | 0.0 | 0.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.1005 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509788 -2.9884181 -2.9884181 4.1165755 -3.7994187 5.3012383 10.847907 -2.9884181 0 1509800 -2.9884627 -2.9884627 1.47693 1.8681733 0.92023272 1.642384 -2.9884627 0 1509900 -2.9884726 -2.9884726 -0.014561512 0.22593865 -0.14066591 -0.12895728 -2.9884726 0 1510000 -2.988473 -2.988473 -0.010752536 -0.019094789 0.018462585 -0.031625404 -2.988473 0 1510100 -2.988473 -2.988473 -0.030013786 -0.014770488 -0.045145116 -0.030125756 -2.988473 0 1510200 -2.988473 -2.988473 -0.00058168044 -0.00018728804 -0.00016764071 -0.0013901126 -2.988473 0 1510300 -2.988473 -2.988473 0.0010613647 0.00081050463 0.00098595175 0.0013876377 -2.988473 0 1510400 -2.988473 -2.988473 -4.4835003e-07 -8.1151908e-07 -1.027044e-06 4.9351296e-07 -2.988473 0 1510500 -2.988473 -2.988473 7.8512871e-09 7.9652415e-09 7.4541745e-09 8.1344454e-09 -2.988473 0 1510509 -2.988473 -2.988473 -8.599769e-08 -1.323187e-07 -3.4908157e-08 -9.0766209e-08 -2.988473 0 Loop time of 4.7741 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98841809463 -2.98847297672 -2.98847297672 Force two-norm initial, final = 0.0178492 2.28892e-10 Force max component initial, final = 0.0148655 1.81395e-10 Final line search alpha, max atom move = 1 1.81395e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.63 | 4.63 | 4.63 | 0.0 | 96.98 Neigh | 0.003511 | 0.003511 | 0.003511 | 0.0 | 0.07 Comm | 0.036554 | 0.036554 | 0.036554 | 0.0 | 0.77 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.01 Other | | 0.1031 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510509 -2.9874653 -2.9874653 3.720628 -3.028385 4.2488655 9.9414035 -2.9874653 0 1510600 -2.9875101 -2.9875101 -0.10108299 0.48946997 -0.46463468 -0.32808427 -2.9875101 0 1510700 -2.9875113 -2.9875113 0.025433547 0.012376437 0.088403359 -0.024479153 -2.9875113 0 1510800 -2.9875113 -2.9875113 0.0014436666 -0.024535986 0.02704534 0.0018216456 -2.9875113 0 1510900 -2.9875113 -2.9875113 -0.0015894739 -0.0037645565 -0.0025841363 0.0015802711 -2.9875113 0 1511000 -2.9875113 -2.9875113 0.0034067732 0.00031135227 0.0061194628 0.0037895045 -2.9875113 0 1511100 -2.9875113 -2.9875113 9.026914e-08 -1.1047012e-06 2.4393193e-06 -1.0638107e-06 -2.9875113 0 1511200 -2.9875113 -2.9875113 -1.558209e-06 -1.6704068e-06 -1.8361941e-06 -1.1680263e-06 -2.9875113 0 1511215 -2.9875113 -2.9875113 3.630416e-09 -4.151335e-08 -1.9950313e-08 7.2354911e-08 -2.9875113 0 Loop time of 4.73403 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9874652569 -2.98751131336 -2.98751131336 Force two-norm initial, final = 0.0158663 2.21932e-10 Force max component initial, final = 0.0136265 9.91712e-11 Final line search alpha, max atom move = 0.5 4.95856e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5913 | 4.5913 | 4.5913 | 0.0 | 96.99 Neigh | 0.0035491 | 0.0035491 | 0.0035491 | 0.0 | 0.07 Comm | 0.035684 | 0.035684 | 0.035684 | 0.0 | 0.75 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.1026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511215 -2.9866952 -2.9866952 3.1667271 -2.1166146 3.3674085 8.2493873 -2.9866952 0 1511300 -2.9867262 -2.9867262 -0.0055580812 -0.22841837 -0.145364 0.35710813 -2.9867262 0 1511400 -2.9867263 -2.9867263 0.00090938598 -0.026131296 -0.015208337 0.044067791 -2.9867263 0 1511500 -2.9867263 -2.9867263 0.00022346804 -0.00045769209 -0.00034494966 0.0014730459 -2.9867263 0 1511570 -2.9867263 -2.9867263 -1.5778958e-08 1.597714e-05 -1.6552422e-05 5.2794519e-07 -2.9867263 0 Loop time of 2.34177 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98669515503 -2.98672627508 -2.98672627508 Force two-norm initial, final = 0.0129436 4.74394e-08 Force max component initial, final = 0.0113097 2.26963e-08 Final line search alpha, max atom move = 0.5 1.13482e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2683 | 2.2683 | 2.2683 | 0.0 | 96.86 Neigh | 0.004281 | 0.004281 | 0.004281 | 0.0 | 0.18 Comm | 0.017861 | 0.017861 | 0.017861 | 0.0 | 0.76 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.05086 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511570 -2.9861544 -2.9861544 2.1854617 -1.3927398 2.1710053 5.7781197 -2.9861544 0 1511600 -2.986169 -2.986169 -0.31006413 -1.0984562 -0.28340284 0.45166667 -2.986169 0 1511700 -2.98617 -2.98617 0.019538217 0.00026166435 0.020264705 0.038088281 -2.98617 0 1511800 -2.98617 -2.98617 -0.019529648 -0.023906712 0.0038593214 -0.038541553 -2.98617 0 1511900 -2.98617 -2.98617 0.0028327533 -0.0010820424 0.0046916978 0.0048886046 -2.98617 0 1511925 -2.98617 -2.98617 -2.9714796e-07 1.4219511e-06 -7.7311066e-06 5.4177116e-06 -2.98617 0 Loop time of 2.32944 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98615440296 -2.98616997795 -2.98616997795 Force two-norm initial, final = 0.00895488 3.28577e-07 Force max component initial, final = 0.00792317 5.39521e-08 Final line search alpha, max atom move = 0.5 2.6976e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2593 | 2.2593 | 2.2593 | 0.0 | 96.99 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.07 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Other | | 0.05015 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 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 : 1511925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511925 -2.9858629 -2.9858629 1.1294764 -0.87132264 1.1408618 3.1188901 -2.9858629 0 1512000 -2.9858673 -2.9858673 0.020387335 0.099882717 0.21909851 -0.25781922 -2.9858673 0 1512100 -2.9858675 -2.9858675 -0.0082685995 0.076869114 -0.084821452 -0.016853461 -2.9858675 0 1512200 -2.9858675 -2.9858675 -0.00063970382 0.00046441647 -0.0045568169 0.002173289 -2.9858675 0 1512300 -2.9858675 -2.9858675 0.0012051502 -0.00025857738 0.00495672 -0.0010826921 -2.9858675 0 1512400 -2.9858675 -2.9858675 0.00013102199 -9.99157e-05 0.00080057614 -0.00030759448 -2.9858675 0 1512500 -2.9858675 -2.9858675 -1.8842833e-05 -7.9315568e-05 0.00026176374 -0.00023897667 -2.9858675 0 1512600 -2.9858675 -2.9858675 -1.3371922e-05 -1.938399e-05 4.3133199e-05 -6.3864974e-05 -2.9858675 0 1512635 -2.9858675 -2.9858675 -8.0460087e-09 -4.1982271e-07 2.0223805e-07 1.9344663e-07 -2.9858675 0 Loop time of 4.64458 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98586285109 -2.98586751503 -2.98586751503 Force two-norm initial, final = 0.00485847 7.51136e-09 Force max component initial, final = 0.00427731 1.75734e-09 Final line search alpha, max atom move = 0.5 8.78672e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5079 | 4.5079 | 4.5079 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035008 | 0.035008 | 0.035008 | 0.0 | 0.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1008 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512635 -2.9858293 -2.9858293 0.11949613 -0.16929631 0.13605041 0.3917343 -2.9858293 0 1512700 -2.9858294 -2.9858294 0.0031601602 0.0092328677 0.0094069619 -0.0091593491 -2.9858294 0 1512800 -2.9858294 -2.9858294 -0.0010841146 -0.0011220287 -0.00086429618 -0.0012660188 -2.9858294 0 1512900 -2.9858294 -2.9858294 0.00011392737 -0.00058300191 2.7643025e-05 0.00089714099 -2.9858294 0 1512988 -2.9858294 -2.9858294 2.3768426e-05 -2.8836732e-05 -3.9669018e-05 0.00013981103 -2.9858294 0 Loop time of 2.43515 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98582933903 -2.98582942129 -2.98582942129 Force two-norm initial, final = 0.000635386 2.30778e-07 Force max component initial, final = 0.000537272 1.91753e-07 Final line search alpha, max atom move = 0.5 9.58767e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3632 | 2.3632 | 2.3632 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 0.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.02 Other | | 0.05312 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52236 ave 52236 max 52236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52236 Ave neighs/atom = 450.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512988 -2.9860546 -2.9860546 -0.85470923 0.5327817 -0.82665343 -2.270256 -2.9860546 0 1513000 -2.9860568 -2.9860568 -0.35861997 -0.63227944 -0.54426802 0.10068754 -2.9860568 0 1513100 -2.9860571 -2.9860571 0.010588005 -0.026062676 0.030741556 0.027085136 -2.9860571 0 1513200 -2.9860571 -2.9860571 0.00060028522 0.0033671215 -0.00053876673 -0.0010274991 -2.9860571 0 1513300 -2.9860571 -2.9860571 -1.5628129e-05 -5.5216112e-05 -2.1717754e-05 3.0049481e-05 -2.9860571 0 1513344 -2.9860571 -2.9860571 -5.3331063e-09 -3.6147504e-08 1.3075866e-07 -1.1061048e-07 -2.9860571 0 Loop time of 2.52288 on 1 procs for 356 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98605463033 -2.98605710914 -2.98605710914 Force two-norm initial, final = 0.00349863 6.28812e-09 Force max component initial, final = 0.00311373 1.39538e-09 Final line search alpha, max atom move = 0.5 6.97692e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4428 | 2.4428 | 2.4428 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.70 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.06181 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513344 -2.9865335 -2.9865335 -1.7576205 1.2644657 -1.7243963 -4.8129308 -2.9865335 0 1513400 -2.9865445 -2.9865445 0.19777236 0.22997139 0.26906877 0.094276932 -2.9865445 0 1513500 -2.9865448 -2.9865448 -0.00020758864 -0.0031493203 -0.0064455892 0.0089721436 -2.9865448 0 1513600 -2.9865448 -2.9865448 -0.015514503 -0.0067946473 -0.011816897 -0.027931963 -2.9865448 0 1513700 -2.9865448 -2.9865448 -1.7189507e-06 -3.0507795e-09 -3.0662262e-06 -2.0875752e-06 -2.9865448 0 Loop time of 2.50543 on 1 procs for 356 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98653353509 -2.98654484026 -2.98654484026 Force two-norm initial, final = 0.00744625 1.27004e-07 Force max component initial, final = 0.00660072 2.74749e-08 Final line search alpha, max atom move = 0.5 1.37375e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4249 | 2.4249 | 2.4249 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.71 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Other | | 0.06234 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513700 -2.9872471 -2.9872471 -2.5935632 1.8444689 -2.6258839 -6.9992746 -2.9872471 0 1513800 -2.9872715 -2.9872715 0.024724549 -0.14690742 -0.11588195 0.33696302 -2.9872715 0 1513900 -2.9872717 -2.9872717 -0.00071778291 -0.005717612 -0.0042919493 0.0078562126 -2.9872717 0 1514000 -2.9872717 -2.9872717 -8.7433654e-05 -0.0012399179 -0.0038781318 0.0048557487 -2.9872717 0 1514100 -2.9872717 -2.9872717 -0.0010092125 -0.0025290528 -0.0016176127 0.0011190281 -2.9872717 0 1514146 -2.9872717 -2.9872717 0.00010255086 0.00012974117 -1.8669211e-06 0.00017977834 -2.9872717 0 Loop time of 3.1747 on 1 procs for 446 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 = -2.98724707656 -2.98727167031 -2.98727167031 Force two-norm initial, final = 0.0108915 3.70182e-07 Force max component initial, final = 0.00959808 2.46536e-07 Final line search alpha, max atom move = 1 2.46536e-07 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0831 | 3.0831 | 3.0831 | 0.0 | 97.11 Neigh | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.07 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 0.72 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.01 Other | | 0.06597 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1514146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514146 -2.9881559 -2.9881559 -3.3089195 2.473214 -3.5600649 -8.8399075 -2.9881559 0 1514200 -2.9881926 -2.9881926 -0.018604379 -0.15986772 0.51899654 -0.41494196 -2.9881926 0 1514300 -2.9881952 -2.9881952 -0.12353462 -0.074818659 -0.31321109 0.017425907 -2.9881952 0 1514400 -2.9881955 -2.9881955 0.045533915 0.03892956 0.090663928 0.0070082574 -2.9881955 0 1514500 -2.9881955 -2.9881955 -0.0010357804 -0.0010957109 -0.001238574 -0.00077305628 -2.9881955 0 1514600 -2.9881955 -2.9881955 -0.00043570322 -9.1485794e-05 -0.0029235255 0.0017079016 -2.9881955 0 1514700 -2.9881955 -2.9881955 -0.00071287327 -0.00059983579 -0.00055336757 -0.00098541646 -2.9881955 0 1514800 -2.9881955 -2.9881955 1.5221465e-05 -1.8722385e-05 8.5346279e-05 -2.09595e-05 -2.9881955 0 1514864 -2.9881955 -2.9881955 -6.0781802e-06 -6.1296688e-06 -6.0897193e-06 -6.0151524e-06 -2.9881955 0 Loop time of 4.41879 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.98815593091 -2.98819554626 -2.98819554626 Force two-norm initial, final = 0.0139125 1.78403e-08 Force max component initial, final = 0.0121201 8.40162e-09 Final line search alpha, max atom move = 0.5 4.20081e-09 Iterations, force evaluations = 718 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2869 | 4.2869 | 4.2869 | 0.0 | 97.02 Neigh | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.04 Comm | 0.033901 | 0.033901 | 0.033901 | 0.0 | 0.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.02 Other | | 0.0954 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 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 : 1514864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514864 -2.9891881 -2.9891881 -3.6298446 3.2662703 -4.3892716 -9.7665324 -2.9891881 0 1514900 -2.9892333 -2.9892333 -0.31994573 -0.62543749 0.075384101 -0.4097838 -2.9892333 0 1515000 -2.9892376 -2.9892376 -0.1418527 0.059356866 -0.3604841 -0.12443088 -2.9892376 0 1515100 -2.989238 -2.989238 0.035844837 -0.0017957036 0.055419417 0.053910797 -2.989238 0 1515200 -2.9892381 -2.9892381 -0.014564087 -0.0028466864 -0.034449379 -0.0063961953 -2.9892381 0 1515300 -2.9892381 -2.9892381 0.0035724763 0.0067709151 4.2352204e-05 0.0039041615 -2.9892381 0 1515400 -2.9892381 -2.9892381 0.0017985502 0.0004468848 0.0053682474 -0.00041948169 -2.9892381 0 1515500 -2.9892381 -2.9892381 -7.0632094e-05 -0.00010579832 9.5220926e-05 -0.00020131888 -2.9892381 0 1515570 -2.9892381 -2.9892381 -8.2523068e-09 -1.3521929e-08 -9.1422781e-08 8.018779e-08 -2.9892381 0 Loop time of 4.54727 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98918813308 -2.98923809782 -2.98923809782 Force two-norm initial, final = 0.0158026 1.10027e-08 Force max component initial, final = 0.0133877 2.12326e-09 Final line search alpha, max atom move = 0.5 1.06163e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4059 | 4.4059 | 4.4059 | 0.0 | 96.89 Neigh | 0.0065372 | 0.0065372 | 0.0065372 | 0.0 | 0.14 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.02 Other | | 0.09915 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515570 -2.9902177 -2.9902177 -3.6240756 4.014201 -5.1457886 -9.7406391 -2.9902177 0 1515600 -2.990263 -2.990263 0.45928802 0.34268188 0.33149685 0.70368534 -2.990263 0 1515700 -2.9902669 -2.9902669 0.024779724 0.0024762142 -0.10437733 0.17624029 -2.9902669 0 1515800 -2.9902671 -2.9902671 0.074397018 0.056733382 0.096742093 0.069715579 -2.9902671 0 1515900 -2.9902671 -2.9902671 0.00148437 0.019556148 0.0014561179 -0.016559156 -2.9902671 0 1516000 -2.9902671 -2.9902671 -0.00059943685 -0.0018041652 -0.0015454453 0.0015512999 -2.9902671 0 1516100 -2.9902671 -2.9902671 -3.3789864e-06 -4.9416397e-07 -1.2873029e-06 -8.3554922e-06 -2.9902671 0 1516200 -2.9902671 -2.9902671 4.4267655e-07 1.7314579e-07 2.4560671e-07 9.0927714e-07 -2.9902671 0 1516300 -2.9902671 -2.9902671 4.3839159e-09 4.0981822e-09 1.5667927e-09 7.4867729e-09 -2.9902671 0 1516365 -2.9902671 -2.9902671 -3.8441343e-10 1.7247208e-09 -4.0663484e-10 -2.4713262e-09 -2.9902671 0 Loop time of 4.93434 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99021765757 -2.99026706424 -2.99026706424 Force two-norm initial, final = 0.0164952 4.2226e-12 Force max component initial, final = 0.0133492 3.38706e-12 Final line search alpha, max atom move = 1 3.38706e-12 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7818 | 4.7818 | 4.7818 | 0.0 | 96.91 Neigh | 0.0065403 | 0.0065403 | 0.0065403 | 0.0 | 0.13 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.02 Other | | 0.1073 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516365 -2.9910486 -2.9910486 -2.8891391 4.7875333 -5.7027751 -7.7521756 -2.9910486 0 1516400 -2.9910788 -2.9910788 0.7166704 1.4885479 0.63076315 0.030700185 -2.9910788 0 1516500 -2.9910807 -2.9910807 -0.059162256 -0.046621408 0.0060566497 -0.13692201 -2.9910807 0 1516600 -2.9910807 -2.9910807 0.0013518815 -0.0027101468 0.0027892202 0.003976571 -2.9910807 0 1516700 -2.9910807 -2.9910807 0.00046133733 0.00033584433 0.00046965733 0.00057851033 -2.9910807 0 1516735 -2.9910807 -2.9910807 -0.00017324453 -0.00012081202 -0.0002749649 -0.00012395668 -2.9910807 0 Loop time of 2.41167 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99104864968 -2.99108066476 -2.99108066476 Force two-norm initial, final = 0.0150247 5.47591e-07 Force max component initial, final = 0.0106217 3.76752e-07 Final line search alpha, max atom move = 0.5 1.88376e-07 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.337 | 2.337 | 2.337 | 0.0 | 96.91 Neigh | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.15 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.02 Other | | 0.05236 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516735 -2.9914076 -2.9914076 -1.1607283 5.578956 -5.8856016 -3.1755393 -2.9914076 0 1516800 -2.9914147 -2.9914147 0.0034139844 0.11437844 -0.019133141 -0.085003347 -2.9914147 0 1516900 -2.9914148 -2.9914148 0.0040520371 -0.014010921 -2.6588306e-05 0.026193621 -2.9914148 0 1517000 -2.9914148 -2.9914148 -0.00013379783 0.00021377847 0.0089212124 -0.0095363844 -2.9914148 0 1517100 -2.9914148 -2.9914148 -0.0034005918 -0.0025170392 -0.0046262522 -0.0030584842 -2.9914148 0 1517200 -2.9914148 -2.9914148 0.00081969228 0.00078413108 0.0011686049 0.00050634084 -2.9914148 0 1517300 -2.9914148 -2.9914148 -0.00080547283 -0.0017873046 -0.001379563 0.00075044914 -2.9914148 0 1517400 -2.9914148 -2.9914148 -2.9550295e-07 3.5778288e-05 -3.5806603e-06 -3.3084136e-05 -2.9914148 0 1517500 -2.9914148 -2.9914148 -6.3391707e-06 -3.397878e-07 -6.4648583e-06 -1.2212866e-05 -2.9914148 0 1517600 -2.9914148 -2.9914148 -1.2328267e-06 -3.3938008e-06 -2.0145066e-06 1.7098274e-06 -2.9914148 0 1517700 -2.9914148 -2.9914148 2.0409704e-07 3.2062013e-08 2.6842552e-07 3.1180358e-07 -2.9914148 0 1517767 -2.9914148 -2.9914148 5.5018566e-09 1.3335782e-08 6.2499071e-09 -3.0801198e-09 -2.9914148 0 Loop time of 7.84072 on 1 procs for 1032 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 = -2.9914075646 -2.99141480731 -2.99141480731 Force two-norm initial, final = 0.0119963 2.43744e-11 Force max component initial, final = 0.00806279 1.82628e-11 Final line search alpha, max atom move = 1 1.82628e-11 Iterations, force evaluations = 1032 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.622 | 7.622 | 7.622 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056469 | 0.056469 | 0.056469 | 0.0 | 0.72 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.01 Other | | 0.1609 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517767 -2.9910163 -2.9910163 1.4520211 6.145101 -5.5887025 3.7996648 -2.9910163 0 1517800 -2.991025 -2.991025 0.037413626 -0.031261157 0.051665018 0.091837017 -2.991025 0 1517900 -2.9910254 -2.9910254 0.009896683 -0.0058737067 0.052716979 -0.017153223 -2.9910254 0 1518000 -2.9910254 -2.9910254 0.0088661342 0.0107662 0.015266693 0.00056550899 -2.9910254 0 1518100 -2.9910254 -2.9910254 0.0002911558 0.0014851656 0.00042405206 -0.0010357503 -2.9910254 0 1518200 -2.9910254 -2.9910254 -0.00076335912 -0.0015850317 -0.00080582248 0.00010077679 -2.9910254 0 1518272 -2.9910254 -2.9910254 -0.00041970827 -9.296035e-05 -0.00053081674 -0.00063534772 -2.9910254 0 Loop time of 4.14388 on 1 procs for 505 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 = -2.99101631464 -2.99102540708 -2.99102540708 Force two-norm initial, final = 0.0126019 1.14639e-06 Force max component initial, final = 0.00841772 8.70294e-07 Final line search alpha, max atom move = 1 8.70294e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0374 | 4.0374 | 4.0374 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 0.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Other | | 0.07898 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518272 -2.9897391 -2.9897391 4.6794941 6.1277556 -4.7314246 12.642151 -2.9897391 0 1518300 -2.9898089 -2.9898089 -0.15594855 -1.449779 -0.63781192 1.6197453 -2.9898089 0 1518400 -2.9898135 -2.9898135 0.0078054622 0.033320522 -0.0065159923 -0.0033881434 -2.9898135 0 1518500 -2.9898136 -2.9898136 -0.011527496 -0.029622362 0.002434849 -0.0073949762 -2.9898136 0 1518600 -2.9898136 -2.9898136 -0.00050369482 0.0047002065 -0.0055958367 -0.00061545422 -2.9898136 0 1518700 -2.9898136 -2.9898136 0.00012774645 0.00014327446 0.00013688277 0.0001030821 -2.9898136 0 1518800 -2.9898136 -2.9898136 0.00020762806 9.7300686e-05 0.00035641873 0.00016916475 -2.9898136 0 1518900 -2.9898136 -2.9898136 6.4941659e-07 -2.0277158e-07 1.5606759e-06 5.9034545e-07 -2.9898136 0 1518977 -2.9898136 -2.9898136 1.018469e-08 -6.4072848e-08 4.4610071e-09 9.0165911e-08 -2.9898136 0 Loop time of 5.39366 on 1 procs for 705 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98973912433 -2.98981359931 -2.98981359931 Force two-norm initial, final = 0.0208949 1.72112e-10 Force max component initial, final = 0.0173189 1.23511e-10 Final line search alpha, max atom move = 0.5 6.17557e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2343 | 5.2343 | 5.2343 | 0.0 | 97.05 Neigh | 0.0066032 | 0.0066032 | 0.0066032 | 0.0 | 0.12 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1134 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518977 -2.9877052 -2.9877052 7.5646912 5.3354212 -3.5849662 20.943618 -2.9877052 0 1519000 -2.9878746 -2.9878746 -0.3822819 -1.0276673 2.7317639 -2.8509423 -2.9878746 0 1519100 -2.9878973 -2.9878973 -0.077253405 -0.42294177 -0.18804643 0.37922798 -2.9878973 0 1519200 -2.9878979 -2.9878979 -0.20181534 -0.21801001 -0.11215704 -0.27527896 -2.9878979 0 1519300 -2.9878981 -2.9878981 0.022329882 0.08528979 0.043542293 -0.061842436 -2.9878981 0 1519400 -2.9878981 -2.9878981 -0.0073182919 -0.0057760975 0.0031978165 -0.019376595 -2.9878981 0 1519500 -2.9878981 -2.9878981 -9.4244505e-05 -4.1169088e-05 -0.00051090864 0.00026934422 -2.9878981 0 1519600 -2.9878981 -2.9878981 2.0523943e-05 2.88527e-05 3.0561703e-05 2.1574264e-06 -2.9878981 0 1519687 -2.9878981 -2.9878981 2.3212049e-09 1.8302737e-09 4.886603e-09 2.4673804e-10 -2.9878981 0 Loop time of 5.23257 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98770523703 -2.98789812772 -2.98789812772 Force two-norm initial, final = 0.0311067 4.48958e-10 Force max component initial, final = 0.0286988 1.05392e-10 Final line search alpha, max atom move = 0.5 5.26959e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0734 | 5.0734 | 5.0734 | 0.0 | 96.96 Neigh | 0.0064399 | 0.0064399 | 0.0064399 | 0.0 | 0.12 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.02 Other | | 0.1131 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52270 ave 52270 max 52270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52270 Ave neighs/atom = 450.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519687 -2.9852414 -2.9852414 9.5405127 4.0621005 -2.4412818 27.000719 -2.9852414 0 1519700 -2.9854873 -2.9854873 3.4456271 1.8872004 5.1970131 3.252668 -2.9854873 0 1519800 -2.9855344 -2.9855344 -0.43725277 -0.23536821 -0.50713769 -0.56925242 -2.9855344 0 1519900 -2.9855396 -2.9855396 -0.33715156 -0.4355129 -0.26945928 -0.30648249 -2.9855396 0 1520000 -2.985542 -2.985542 -0.21728607 -0.36742359 -0.088949716 -0.1954849 -2.985542 0 1520100 -2.9855435 -2.9855435 0.06913818 0.052192726 0.19089917 -0.035677357 -2.9855435 0 1520200 -2.9855435 -2.9855435 -0.0078749117 -0.00075408596 -0.033917721 0.011047072 -2.9855435 0 1520300 -2.9855435 -2.9855435 -0.0067382084 -0.0054100036 -0.0064403208 -0.0083643008 -2.9855435 0 1520400 -2.9855435 -2.9855435 0.0037097707 0.0064043719 0.0031405443 0.0015843959 -2.9855435 0 1520500 -2.9855435 -2.9855435 -0.00033442828 -4.2570895e-05 -0.00051962604 -0.0004410879 -2.9855435 0 1520600 -2.9855435 -2.9855435 1.574181e-05 3.7021827e-05 -1.9146946e-05 2.9350548e-05 -2.9855435 0 1520700 -2.9855435 -2.9855435 -9.3647547e-07 1.3711918e-06 -1.9860259e-06 -2.1945923e-06 -2.9855435 0 1520745 -2.9855435 -2.9855435 -1.5771489e-09 -7.7538707e-10 -8.7162177e-09 4.7601579e-09 -2.9855435 0 Loop time of 7.68231 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98524143716 -2.98554351251 -2.98554351251 Force two-norm initial, final = 0.0389964 2.40923e-10 Force max component initial, final = 0.0370144 4.2703e-11 Final line search alpha, max atom move = 0.5 2.13515e-11 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.446 | 7.446 | 7.446 | 0.0 | 96.92 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 0.15 Comm | 0.057151 | 0.057151 | 0.057151 | 0.0 | 0.74 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.02 Other | | 0.1664 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520745 -2.9826718 -2.9826718 10.464746 2.685541 -1.4905337 30.199231 -2.9826718 0 1520800 -2.9830237 -2.9830237 -0.070486935 -0.59382886 0.051394163 0.33097389 -2.9830237 0 1520900 -2.9830327 -2.9830327 -0.059301742 0.03987675 -0.11596342 -0.10181856 -2.9830327 0 1521000 -2.9830328 -2.9830328 0.01388393 0.008912958 0.019634163 0.013104669 -2.9830328 0 1521100 -2.9830328 -2.9830328 0.00043111423 0.00017875718 0.00073347037 0.00038111513 -2.9830328 0 1521103 -2.9830328 -2.9830328 1.1164373e-06 4.1240098e-06 -5.7991624e-06 5.0244645e-06 -2.9830328 0 Loop time of 2.46902 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98267177977 -2.98303278437 -2.98303278437 Force two-norm initial, final = 0.0431766 5.27364e-07 Force max component initial, final = 0.0414215 1.19404e-07 Final line search alpha, max atom move = 0.5 5.97022e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.388 | 2.388 | 2.388 | 0.0 | 96.72 Neigh | 0.0078118 | 0.0078118 | 0.0078118 | 0.0 | 0.32 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 0.76 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Other | | 0.05387 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52238 ave 52238 max 52238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52238 Ave neighs/atom = 450.328 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 : 1521103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521103 -2.9802157 -2.9802157 10.332774 1.2959558 -0.84233732 30.544704 -2.9802157 0 1521200 -2.9805732 -2.9805732 -0.10978488 -0.19703551 -0.045404736 -0.086914391 -2.9805732 0 1521300 -2.9805748 -2.9805748 -0.047798768 -0.092261664 -0.017489056 -0.033645583 -2.9805748 0 1521400 -2.9805748 -2.9805748 -0.0056688466 -0.054428985 0.0043331447 0.0330893 -2.9805748 0 1521500 -2.9805748 -2.9805748 -0.00016663677 -0.0035366166 -0.00092945709 0.0039661633 -2.9805748 0 1521600 -2.9805748 -2.9805748 -0.0025445293 -0.0042525192 -0.0026856548 -0.00069541384 -2.9805748 0 1521700 -2.9805748 -2.9805748 -0.00013612238 -0.00011088155 -0.00015295947 -0.00014452611 -2.9805748 0 1521800 -2.9805748 -2.9805748 -6.8687539e-05 4.8926548e-05 -2.8509895e-05 -0.00022647927 -2.9805748 0 1521810 -2.9805748 -2.9805748 3.7870936e-07 6.1010185e-07 -5.2651125e-08 5.7867735e-07 -2.9805748 0 Loop time of 4.85172 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9802156863 -2.98057480007 -2.98057480007 Force two-norm initial, final = 0.0434928 2.87906e-08 Force max component initial, final = 0.0419211 5.38629e-09 Final line search alpha, max atom move = 0.5 2.69315e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7 | 4.7 | 4.7 | 0.0 | 96.87 Neigh | 0.0089996 | 0.0089996 | 0.0089996 | 0.0 | 0.19 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1051 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521810 -2.9779753 -2.9779753 9.6599116 0.25946086 -0.402377 29.122651 -2.9779753 0 1521900 -2.9782918 -2.9782918 -0.0099549716 0.040027431 -0.56386112 0.49396877 -2.9782918 0 1522000 -2.9782964 -2.9782964 0.078707818 0.20662029 0.16304063 -0.13353747 -2.9782964 0 1522100 -2.9782967 -2.9782967 0.060377412 -0.018370808 0.11516504 0.084338002 -2.9782967 0 1522200 -2.9782967 -2.9782967 0.032355213 -0.017981766 0.090220785 0.02482662 -2.9782967 0 1522300 -2.9782967 -2.9782967 0.018337005 0.0071658544 0.02998343 0.017861729 -2.9782967 0 1522400 -2.9782967 -2.9782967 0.00043963827 -0.00072736932 0.0011948383 0.00085144581 -2.9782967 0 1522500 -2.9782967 -2.9782967 -6.376198e-05 -0.00035138242 0.00017047306 -1.0376578e-05 -2.9782967 0 1522600 -2.9782967 -2.9782967 5.0225806e-05 7.5705241e-05 -3.4951761e-05 0.00010992394 -2.9782967 0 1522700 -2.9782967 -2.9782967 2.2057702e-06 2.9688165e-06 1.568581e-06 2.0799131e-06 -2.9782967 0 1522800 -2.9782967 -2.9782967 4.1634798e-08 2.3219617e-07 1.84841e-08 -1.2577588e-07 -2.9782967 0 1522867 -2.9782967 -2.9782967 -1.646788e-10 -1.1581807e-09 1.0800903e-09 -4.1594604e-10 -2.9782967 0 Loop time of 7.13935 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97797530069 -2.97829671459 -2.97829671459 Force two-norm initial, final = 0.0413999 1.98429e-11 Force max component initial, final = 0.0399946 5.12082e-12 Final line search alpha, max atom move = 0.5 2.56041e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9237 | 6.9237 | 6.9237 | 0.0 | 96.98 Neigh | 0.0064733 | 0.0064733 | 0.0064733 | 0.0 | 0.09 Comm | 0.053567 | 0.053567 | 0.053567 | 0.0 | 0.75 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.1543 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522867 -2.9759974 -2.9759974 8.7218129 -0.40446481 -0.15392482 26.723828 -2.9759974 0 1522900 -2.9762505 -2.9762505 1.4060301 1.2224302 0.12225887 2.8734013 -2.9762505 0 1523000 -2.9762647 -2.9762647 0.028383726 0.013012474 0.034420714 0.03771799 -2.9762647 0 1523100 -2.9762647 -2.9762647 -0.025213739 -0.033731163 -0.023832772 -0.018077282 -2.9762647 0 1523200 -2.9762648 -2.9762648 0.0014342218 0.0046397727 0.0040863552 -0.0044234626 -2.9762648 0 1523300 -2.9762648 -2.9762648 0.00025191899 -9.7204962e-05 0.00017759174 0.0006753702 -2.9762648 0 1523400 -2.9762648 -2.9762648 0.00029224651 0.00036623257 0.00027311928 0.00023738769 -2.9762648 0 1523500 -2.9762648 -2.9762648 8.7799237e-08 4.4668798e-07 3.9558875e-07 -5.7887902e-07 -2.9762648 0 1523578 -2.9762648 -2.9762648 2.0917679e-09 8.6642342e-09 2.1368658e-08 -2.3757589e-08 -2.9762648 0 Loop time of 6.44444 on 1 procs for 711 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97599739611 -2.97626475297 -2.97626475297 Force two-norm initial, final = 0.0379609 6.8267e-11 Force max component initial, final = 0.0367229 3.2646e-11 Final line search alpha, max atom move = 0.5 1.6323e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2399 | 6.2399 | 6.2399 | 0.0 | 96.83 Neigh | 0.0054178 | 0.0054178 | 0.0054178 | 0.0 | 0.08 Comm | 0.048409 | 0.048409 | 0.048409 | 0.0 | 0.75 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1498 | | | 2.32 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: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523578 -2.9742917 -2.9742917 7.5990016 -0.75490629 -0.030488916 23.5824 -2.9742917 0 1523600 -2.9744798 -2.9744798 1.29799 -2.631181 4.341589 2.1835619 -2.9744798 0 1523700 -2.9745006 -2.9745006 0.42021018 0.42355645 0.40710107 0.42997301 -2.9745006 0 1523800 -2.9745009 -2.9745009 0.015369779 0.089844071 -0.06977598 0.026041245 -2.9745009 0 1523900 -2.9745009 -2.9745009 -0.031840282 -0.010492531 -0.056454694 -0.02857362 -2.9745009 0 1524000 -2.9745009 -2.9745009 0.030421549 0.019834423 0.036281309 0.035148915 -2.9745009 0 1524100 -2.9745009 -2.9745009 -0.017632224 -0.015512162 -0.023125038 -0.014259471 -2.9745009 0 1524200 -2.9745009 -2.9745009 0.0012437598 0.0026020488 0.00094303913 0.00018619143 -2.9745009 0 1524288 -2.9745009 -2.9745009 -1.2873084e-07 4.5115184e-07 -1.9599363e-06 1.1225919e-06 -2.9745009 0 Loop time of 5.86672 on 1 procs for 710 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97429168557 -2.97450094934 -2.97450094934 Force two-norm initial, final = 0.0335018 1.99027e-07 Force max component initial, final = 0.0324249 3.23342e-08 Final line search alpha, max atom move = 0.5 1.61671e-08 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6811 | 5.6811 | 5.6811 | 0.0 | 96.84 Neigh | 0.0063481 | 0.0063481 | 0.0063481 | 0.0 | 0.11 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 0.61 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.01 Other | | 0.1425 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524288 -2.9728473 -2.9728473 6.404874 -1.0337883 0.04239299 20.206017 -2.9728473 0 1524300 -2.9729726 -2.9729726 0.28542872 -1.2052484 1.5864344 0.47510009 -2.9729726 0 1524400 -2.9729989 -2.9729989 -0.29905465 -0.92207762 -0.63786233 0.662776 -2.9729989 0 1524500 -2.9730019 -2.9730019 -0.038044138 0.14268778 0.078164293 -0.33498449 -2.9730019 0 1524600 -2.9730024 -2.9730024 0.060513658 -0.05363264 0.028398522 0.20677509 -2.9730024 0 1524700 -2.9730027 -2.9730027 -0.0051578401 0.0057647373 0.0070382457 -0.028276503 -2.9730027 0 1524800 -2.9730027 -2.9730027 -0.0010560547 -0.0010892655 -0.0010512958 -0.0010276029 -2.9730027 0 1524900 -2.9730027 -2.9730027 -2.5548959e-06 -0.00010177898 -9.1816404e-05 0.0001859307 -2.9730027 0 1524994 -2.9730027 -2.9730027 3.3414926e-09 -4.1697107e-07 5.6797975e-07 -1.409842e-07 -2.9730027 0 Loop time of 7.13587 on 1 procs for 706 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97284732581 -2.97300267328 -2.97300267328 Force two-norm initial, final = 0.0287235 1.83001e-08 Force max component initial, final = 0.0277973 3.84486e-09 Final line search alpha, max atom move = 0.5 1.92243e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8561 | 6.8561 | 6.8561 | 0.0 | 96.08 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.30 Comm | 0.05224 | 0.05224 | 0.05224 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.205 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524994 -2.9716506 -2.9716506 5.3166264 -1.0661465 0.12314061 16.892885 -2.9716506 0 1525000 -2.9717233 -2.9717233 -0.26313071 1.3692938 2.1261559 -4.2848418 -2.9717233 0 1525100 -2.9717595 -2.9717595 -0.27472117 -0.19373958 -0.49367113 -0.13675281 -2.9717595 0 1525200 -2.9717602 -2.9717602 0.042827526 0.059025271 0.028892255 0.040565052 -2.9717602 0 1525300 -2.9717602 -2.9717602 -0.038523516 0.023151111 -0.05161697 -0.08710469 -2.9717602 0 1525400 -2.9717602 -2.9717602 0.0026399723 0.00083065826 0.0048053634 0.0022838953 -2.9717602 0 1525500 -2.9717602 -2.9717602 -0.0010339589 -0.0021308598 -0.00095647357 -1.4543358e-05 -2.9717602 0 1525600 -2.9717602 -2.9717602 0.00030476566 0.00053470968 0.00025047128 0.00012911603 -2.9717602 0 1525700 -2.9717602 -2.9717602 1.9425493e-06 5.9927768e-07 2.2674029e-06 2.9609674e-06 -2.9717602 0 1525800 -2.9717602 -2.9717602 3.9192542e-05 7.6013192e-05 2.4135697e-05 1.7428737e-05 -2.9717602 0 1525863 -2.9717602 -2.9717602 -6.061605e-07 -1.3996735e-06 -4.6295324e-07 4.4145249e-08 -2.9717602 0 Loop time of 8.4968 on 1 procs for 869 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97165056378 -2.9717602265 -2.9717602265 Force two-norm initial, final = 0.024024 2.09921e-09 Force max component initial, final = 0.0232502 1.92726e-09 Final line search alpha, max atom move = 0.5 9.63631e-10 Iterations, force evaluations = 869 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2415 | 8.2415 | 8.2415 | 0.0 | 97.00 Neigh | 0.0061209 | 0.0061209 | 0.0061209 | 0.0 | 0.07 Comm | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.71 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.01 Other | | 0.1875 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525863 -2.9706886 -2.9706886 4.2074139 -1.0556769 0.062913803 13.615005 -2.9706886 0 1525900 -2.9707584 -2.9707584 -0.02869884 -0.22429054 0.011296426 0.12689759 -2.9707584 0 1526000 -2.9707608 -2.9707608 -0.0058626561 0.0053936301 -0.023329139 0.00034754025 -2.9707608 0 1526100 -2.9707608 -2.9707608 -0.0089019013 0.0089685395 -0.037366115 0.0016918718 -2.9707608 0 1526200 -2.9707608 -2.9707608 -0.0027001623 0.0012625584 -0.0087103463 -0.00065269902 -2.9707608 0 1526300 -2.9707608 -2.9707608 -0.00076903542 0.00035340937 -0.0019147992 -0.00074571642 -2.9707608 0 1526329 -2.9707608 -2.9707608 0.00037059758 0.0011698866 -0.00042220696 0.00036411313 -2.9707608 0 Loop time of 5.03695 on 1 procs for 466 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 = -2.97068857187 -2.97076080613 -2.97076080613 Force two-norm initial, final = 0.0193786 1.80949e-06 Force max component initial, final = 0.0187462 1.61137e-06 Final line search alpha, max atom move = 1 1.61137e-06 Iterations, force evaluations = 466 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8969 | 4.8969 | 4.8969 | 0.0 | 97.22 Neigh | 0.004312 | 0.004312 | 0.004312 | 0.0 | 0.09 Comm | 0.036367 | 0.036367 | 0.036367 | 0.0 | 0.72 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Other | | 0.09865 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526329 -2.9699485 -2.9699485 3.210643 -0.90968582 0.063375668 10.478239 -2.9699485 0 1526400 -2.9699913 -2.9699913 -0.15246028 0.029515964 -0.35368436 -0.13321245 -2.9699913 0 1526500 -2.9699919 -2.9699919 0.0087785002 -0.060371465 -0.034386362 0.12109333 -2.9699919 0 1526600 -2.9699919 -2.9699919 0.013881124 -0.00080099297 0.026030365 0.016414001 -2.9699919 0 1526700 -2.9699919 -2.9699919 -0.0022720001 -0.0036437868 -0.0029205165 -0.00025169704 -2.9699919 0 1526800 -2.9699919 -2.9699919 -0.00050511528 -0.00046292148 -0.00032732133 -0.00072510303 -2.9699919 0 1526900 -2.9699919 -2.9699919 -1.2176976e-05 -7.0704811e-06 -1.8315037e-06 -2.7628943e-05 -2.9699919 0 1526927 -2.9699919 -2.9699919 -7.7516837e-06 -1.230446e-05 -1.6386239e-05 5.4356473e-06 -2.9699919 0 Loop time of 4.76718 on 1 procs for 598 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 = -2.96994852755 -2.96999192746 -2.96999192746 Force two-norm initial, final = 0.014923 3.00558e-08 Force max component initial, final = 0.014432 2.25744e-08 Final line search alpha, max atom move = 1 2.25744e-08 Iterations, force evaluations = 598 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.585 | 4.585 | 4.585 | 0.0 | 96.18 Neigh | 0.0040944 | 0.0040944 | 0.0040944 | 0.0 | 0.09 Comm | 0.060684 | 0.060684 | 0.060684 | 0.0 | 1.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1166 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526927 -2.9694195 -2.9694195 2.3587203 -0.51577547 0.091675544 7.5002608 -2.9694195 0 1527000 -2.9694415 -2.9694415 -0.06641327 -0.046265671 0.0045524266 -0.15752657 -2.9694415 0 1527100 -2.969442 -2.969442 -0.0055353416 0.0012582681 -0.012178165 -0.0056861279 -2.969442 0 1527200 -2.969442 -2.969442 -0.0041800199 -0.007348675 -0.0062149168 0.0010235321 -2.969442 0 1527300 -2.969442 -2.969442 -0.00043037347 -0.00038729196 -0.00058783555 -0.00031599291 -2.969442 0 1527400 -2.969442 -2.969442 -0.0002308103 -0.00023890809 -0.00048539194 3.1869153e-05 -2.969442 0 1527500 -2.969442 -2.969442 -1.2117652e-05 -3.9749313e-05 -2.8094824e-05 3.149118e-05 -2.969442 0 1527600 -2.969442 -2.969442 4.3688168e-08 -2.445338e-07 2.6065015e-08 3.4953329e-07 -2.969442 0 1527643 -2.969442 -2.969442 4.5937371e-08 1.1809621e-07 -1.8938926e-08 3.8654823e-08 -2.969442 0 Loop time of 8.38674 on 1 procs for 716 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96941947808 -2.96944199987 -2.96944199987 Force two-norm initial, final = 0.0106661 2.0543e-10 Force max component initial, final = 0.010333 1.62732e-10 Final line search alpha, max atom move = 0.5 8.13659e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0822 | 8.0822 | 8.0822 | 0.0 | 96.37 Neigh | 0.0037849 | 0.0037849 | 0.0037849 | 0.0 | 0.05 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 1.58 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.01 Other | | 0.1671 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527643 -2.9690939 -2.9690939 1.3897326 -0.44341754 0.057735896 4.5548795 -2.9690939 0 1527700 -2.9691022 -2.9691022 0.064902922 0.10866165 0.016394194 0.069652924 -2.9691022 0 1527800 -2.9691025 -2.9691025 -0.0091743118 -0.046585902 -0.018532132 0.037595098 -2.9691025 0 1527900 -2.9691025 -2.9691025 -0.0051760809 -0.0057992824 0.00025189265 -0.009980853 -2.9691025 0 1528000 -2.9691025 -2.9691025 0.0012368849 0.0013455707 0.0011337017 0.0012313823 -2.9691025 0 1528100 -2.9691025 -2.9691025 4.6385933e-05 6.2026272e-05 7.6324028e-05 8.0749987e-07 -2.9691025 0 1528200 -2.9691025 -2.9691025 1.8488349e-06 1.8822709e-06 1.5069192e-06 2.1573144e-06 -2.9691025 0 1528300 -2.9691025 -2.9691025 2.65914e-10 5.8092011e-10 -8.5669305e-12 2.2538882e-10 -2.9691025 0 1528347 -2.9691025 -2.9691025 -3.6468907e-10 4.5795088e-10 -1.3132908e-09 -2.387273e-10 -2.9691025 0 Loop time of 8.21335 on 1 procs for 704 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96909391495 -2.96910247091 -2.96910247091 Force two-norm initial, final = 0.00649348 2.27914e-12 Force max component initial, final = 0.00627638 1.80983e-12 Final line search alpha, max atom move = 0.5 9.04916e-13 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0613 | 8.0613 | 8.0613 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 0.43 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.1156 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51824 ave 51824 max 51824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51824 Ave neighs/atom = 446.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528347 -2.9689686 -2.9689686 0.51001627 -0.16489301 -0.030134445 1.7250763 -2.9689686 0 1528400 -2.9689698 -2.9689698 -0.14091016 -0.13418789 -0.15930558 -0.12923699 -2.9689698 0 1528500 -2.9689699 -2.9689699 0.011525992 0.0040771192 -0.010233214 0.040734071 -2.9689699 0 1528600 -2.9689699 -2.9689699 0.0010866796 0.0019955359 0.002610589 -0.0013460862 -2.9689699 0 1528700 -2.9689699 -2.9689699 0.00015115656 0.0032197059 -0.002462542 -0.00030369423 -2.9689699 0 1528737 -2.9689699 -2.9689699 2.1246257e-05 3.0518864e-05 3.7728002e-05 -4.5080964e-06 -2.9689699 0 Loop time of 3.62724 on 1 procs for 390 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96896864273 -2.96896993331 -2.96896993331 Force two-norm initial, final = 0.00246263 7.47793e-08 Force max component initial, final = 0.00237734 5.19954e-08 Final line search alpha, max atom move = 0.5 2.59977e-08 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5238 | 3.5238 | 3.5238 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 0.52 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.01 Other | | 0.08414 | | | 2.32 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: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 1528737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528737 -2.9690403 -2.9690403 -0.30296853 0.08444875 -0.096258219 -0.89709611 -2.9690403 0 1528800 -2.9690406 -2.9690406 -0.025764456 -0.043949833 -0.0056640916 -0.027679443 -2.9690406 0 1528900 -2.9690406 -2.9690406 0.0028044403 0.0063774756 -0.0037529126 0.0057887578 -2.9690406 0 1529000 -2.9690406 -2.9690406 0.00018988544 -0.0035142486 0.0032965427 0.00078736219 -2.9690406 0 1529092 -2.9690406 -2.9690406 -3.1184306e-08 4.0204224e-08 -4.7062231e-07 3.3686517e-07 -2.9690406 0 Loop time of 3.3036 on 1 procs for 355 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96904026879 -2.96904062938 -2.96904062938 Force two-norm initial, final = 0.00128753 4.44405e-08 Force max component initial, final = 0.00123635 9.16819e-09 Final line search alpha, max atom move = 0.5 4.5841e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2197 | 3.2197 | 3.2197 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 0.98 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Other | | 0.05104 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529092 -2.969309 -2.969309 -1.059476 0.37313923 0.01203243 -3.5635996 -2.969309 0 1529100 -2.969313 -2.969313 -0.41479724 1.0764774 0.031433492 -2.3523026 -2.969313 0 1529200 -2.9693145 -2.9693145 -0.0094722069 0.0090830869 -0.034107767 -0.0033919405 -2.9693145 0 1529300 -2.9693145 -2.9693145 -0.0037393543 0.0026957346 -0.00049574121 -0.013418056 -2.9693145 0 1529400 -2.9693145 -2.9693145 -0.0033161288 -0.004361775 0.0079504325 -0.013537044 -2.9693145 0 1529500 -2.9693145 -2.9693145 0.001362569 0.0024108251 0.00069957492 0.00097730707 -2.9693145 0 1529600 -2.9693145 -2.9693145 -0.00011010913 -0.00028723856 0.00032452192 -0.00036761076 -2.9693145 0 1529700 -2.9693145 -2.9693145 -3.5392499e-05 -4.440962e-05 -1.8110925e-05 -4.3656954e-05 -2.9693145 0 1529798 -2.9693145 -2.9693145 7.0983298e-09 -1.944951e-08 1.5621633e-07 -1.1547183e-07 -2.9693145 0 Loop time of 7.34667 on 1 procs for 706 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96930903356 -2.96931448939 -2.96931448939 Force two-norm initial, final = 0.00508173 1.47024e-08 Force max component initial, final = 0.00491112 3.04576e-09 Final line search alpha, max atom move = 0.5 1.52288e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1556 | 7.1556 | 7.1556 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053895 | 0.053895 | 0.053895 | 0.0 | 0.73 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.1363 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529798 -2.9697798 -2.9697798 -1.8793189 0.49692794 -0.046978719 -6.0879059 -2.9697798 0 1529800 -2.9697808 -2.9697808 -0.67483559 -0.98829571 -0.96166169 -0.074549373 -2.9697808 0 1529900 -2.9697958 -2.9697958 0.21219015 0.13986931 0.33442909 0.16227206 -2.9697958 0 1530000 -2.9697963 -2.9697963 0.15051001 0.22022142 0.094054172 0.13725445 -2.9697963 0 1530100 -2.9697963 -2.9697963 0.018327035 0.01184047 0.025125328 0.018015309 -2.9697963 0 1530200 -2.9697963 -2.9697963 0.017263904 0.010296662 0.0073994557 0.034095595 -2.9697963 0 1530300 -2.9697963 -2.9697963 0.0051722521 0.0059399706 0.0059983056 0.0035784801 -2.9697963 0 1530400 -2.9697963 -2.9697963 0.00052231772 0.0011151815 0.0011847806 -0.000733009 -2.9697963 0 1530500 -2.9697963 -2.9697963 1.4457508e-05 9.673623e-07 -1.4729915e-05 5.7135076e-05 -2.9697963 0 1530525 -2.9697963 -2.9697963 1.3384865e-05 -0.00016399979 0.00064476979 -0.00044061541 -2.9697963 0 Loop time of 6.72544 on 1 procs for 727 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 = -2.96977981829 -2.96979633486 -2.96979633486 Force two-norm initial, final = 0.00867041 1.1049e-06 Force max component initial, final = 0.00838918 8.88366e-07 Final line search alpha, max atom move = 1 8.88366e-07 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4851 | 6.4851 | 6.4851 | 0.0 | 96.43 Neigh | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.03 Comm | 0.086036 | 0.086036 | 0.086036 | 0.0 | 1.28 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.1515 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530525 -2.9704605 -2.9704605 -2.7155434 0.65792918 -0.084810126 -8.7197493 -2.9704605 0 1530600 -2.9704939 -2.9704939 -0.15147613 -0.45296022 0.017143238 -0.018611397 -2.9704939 0 1530700 -2.9704945 -2.9704945 0.090360049 0.082628541 0.099499379 0.088952226 -2.9704945 0 1530800 -2.9704945 -2.9704945 -0.0087882334 0.016829598 -0.018049119 -0.02514518 -2.9704945 0 1530900 -2.9704945 -2.9704945 -0.0017952714 -0.0034866879 -0.0031993013 0.0013001749 -2.9704945 0 1531000 -2.9704945 -2.9704945 9.9146567e-06 0.0036782094 0.0023855662 -0.0060340316 -2.9704945 0 1531100 -2.9704945 -2.9704945 2.4213002e-05 3.8141068e-06 7.8883689e-06 6.0936531e-05 -2.9704945 0 1531200 -2.9704945 -2.9704945 -1.8390366e-05 -3.2313215e-06 -9.0200502e-06 -4.2919727e-05 -2.9704945 0 1531231 -2.9704945 -2.9704945 -2.4820118e-10 1.0927945e-07 6.5200933e-09 -1.1654415e-07 -2.9704945 0 Loop time of 8.7959 on 1 procs for 706 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.970460524 -2.97049452727 -2.97049452727 Force two-norm initial, final = 0.0124056 2.38964e-09 Force max component initial, final = 0.0120139 5.20129e-10 Final line search alpha, max atom move = 0.5 2.60064e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5651 | 8.5651 | 8.5651 | 0.0 | 97.38 Neigh | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.03 Comm | 0.066721 | 0.066721 | 0.066721 | 0.0 | 0.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.01 Other | | 0.1604 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 1531231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531231 -2.9713611 -2.9713611 -3.500726 0.79994845 -0.063752554 -11.238374 -2.9713611 0 1531300 -2.9714182 -2.9714182 0.16381635 0.55882229 -0.74388658 0.67651333 -2.9714182 0 1531400 -2.9714188 -2.9714188 0.0030561295 0.0097206187 -0.0046643055 0.0041120752 -2.9714188 0 1531500 -2.9714188 -2.9714188 0.0040436809 0.016987811 -0.0067324679 0.0018757 -2.9714188 0 1531600 -2.9714188 -2.9714188 -6.9569986e-05 -0.00036601844 -0.00038966008 0.00054696856 -2.9714188 0 1531700 -2.9714188 -2.9714188 8.8914169e-06 5.9994812e-06 1.6530809e-05 4.1439608e-06 -2.9714188 0 1531800 -2.9714188 -2.9714188 -4.8042542e-07 -7.6079406e-07 -3.0370126e-07 -3.7678095e-07 -2.9714188 0 1531803 -2.9714188 -2.9714188 -2.2116926e-07 -3.1993791e-07 -3.8330499e-07 3.9735128e-08 -2.9714188 0 Loop time of 5.69511 on 1 procs for 572 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 = -2.97136111578 -2.97141883167 -2.97141883167 Force two-norm initial, final = 0.0159852 7.29309e-10 Force max component initial, final = 0.0154803 5.27839e-10 Final line search alpha, max atom move = 1 5.27839e-10 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5384 | 5.5384 | 5.5384 | 0.0 | 97.25 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.04 Comm | 0.041548 | 0.041548 | 0.041548 | 0.0 | 0.73 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.1123 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 1531803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531803 -2.972494 -2.972494 -4.2931731 0.92866279 -0.083808436 -13.724374 -2.972494 0 1531900 -2.9725819 -2.9725819 0.0527396 0.008949807 0.022872661 0.12639633 -2.9725819 0 1532000 -2.9725821 -2.9725821 -0.0086381238 -0.018528165 -0.015881156 0.0084949496 -2.9725821 0 1532100 -2.9725821 -2.9725821 -0.0090648212 -0.0047965107 -0.0019415718 -0.020456381 -2.9725821 0 1532200 -2.9725821 -2.9725821 -0.00046109299 -0.0095398691 -0.0027830097 0.0109396 -2.9725821 0 1532300 -2.9725821 -2.9725821 -8.9117415e-05 0.0016527668 -9.7629522e-05 -0.0018224896 -2.9725821 0 1532400 -2.9725821 -2.9725821 -3.9638558e-05 -0.00059820598 -0.0001820761 0.0006613664 -2.9725821 0 1532500 -2.9725821 -2.9725821 2.1387453e-05 7.4956213e-05 8.312157e-05 -9.3915424e-05 -2.9725821 0 1532509 -2.9725821 -2.9725821 8.1324602e-09 -2.4750029e-07 1.7917304e-07 9.2724636e-08 -2.9725821 0 Loop time of 8.74202 on 1 procs for 706 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97249401128 -2.97258210301 -2.97258210301 Force two-norm initial, final = 0.0195193 3.55735e-08 Force max component initial, final = 0.0188989 6.78937e-09 Final line search alpha, max atom move = 0.5 3.39468e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5169 | 8.5169 | 8.5169 | 0.0 | 97.42 Neigh | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.03 Comm | 0.065283 | 0.065283 | 0.065283 | 0.0 | 0.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.1564 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 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 : 1532509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532509 -2.9738735 -2.9738735 -5.0925599 0.89661069 -0.030216641 -16.144074 -2.9738735 0 1532600 -2.973998 -2.973998 -0.071084711 0.026756599 -0.084519304 -0.15549143 -2.973998 0 1532700 -2.9739981 -2.9739981 -0.0024910244 -0.003256879 -0.0085943266 0.0043781323 -2.9739981 0 1532800 -2.9739981 -2.9739981 -0.00024702468 -0.0011323809 0.00050620474 -0.00011489787 -2.9739981 0 1532868 -2.9739981 -2.9739981 -7.8453931e-08 6.545309e-07 -6.1189441e-07 -2.7799829e-07 -2.9739981 0 Loop time of 3.01784 on 1 procs for 359 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97387348797 -2.97399813929 -2.97399813929 Force two-norm initial, final = 0.0229495 3.27459e-08 Force max component initial, final = 0.0222224 6.52918e-09 Final line search alpha, max atom move = 0.5 3.26459e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9167 | 2.9167 | 2.9167 | 0.0 | 96.65 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.06 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 1.14 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Other | | 0.06458 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 1532868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532868 -2.9755096 -2.9755096 -5.9390043 0.70915742 -0.017841065 -18.508329 -2.9755096 0 1532900 -2.9756665 -2.9756665 0.061145355 -0.013689012 0.32061325 -0.12348817 -2.9756665 0 1533000 -2.9756769 -2.9756769 0.32850106 0.59950737 0.18251944 0.20347636 -2.9756769 0 1533100 -2.9756771 -2.9756771 0.048837522 0.12468931 0.041763825 -0.019940569 -2.9756771 0 1533200 -2.9756771 -2.9756771 0.0030825048 0.020953503 0.038157333 -0.049863322 -2.9756771 0 1533300 -2.9756771 -2.9756771 -0.0058871885 -0.0036102171 -0.0065614612 -0.0074898872 -2.9756771 0 1533400 -2.9756771 -2.9756771 0.0095915427 0.020505617 0.012459076 -0.004190065 -2.9756771 0 1533500 -2.9756771 -2.9756771 0.00020095254 -0.000581366 -4.4492835e-05 0.0012287165 -2.9756771 0 1533573 -2.9756771 -2.9756771 2.1729277e-06 -6.3509862e-05 4.7028446e-05 2.3000199e-05 -2.9756771 0 Loop time of 7.41642 on 1 procs for 705 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97550961221 -2.97567714863 -2.97567714863 Force two-norm initial, final = 0.0262945 1.19066e-07 Force max component initial, final = 0.0254656 8.73332e-08 Final line search alpha, max atom move = 0.5 4.36666e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2054 | 7.2054 | 7.2054 | 0.0 | 97.16 Neigh | 0.0059619 | 0.0059619 | 0.0059619 | 0.0 | 0.08 Comm | 0.052623 | 0.052623 | 0.052623 | 0.0 | 0.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.1514 | | | 2.04 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: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533573 -2.9774083 -2.9774083 -6.7200188 0.43171909 0.071051159 -20.662827 -2.9774083 0 1533600 -2.9776039 -2.9776039 -0.27947858 -0.15492489 -0.18821827 -0.49529256 -2.9776039 0 1533700 -2.9776222 -2.9776222 0.099425682 0.12652233 0.1209104 0.050844313 -2.9776222 0 1533800 -2.9776224 -2.9776224 -0.01607473 -0.002830962 -0.014232827 -0.031160401 -2.9776224 0 1533900 -2.9776224 -2.9776224 0.016281692 0.012212701 0.009216828 0.027415548 -2.9776224 0 1534000 -2.9776225 -2.9776225 -0.0031431506 -0.0069982325 2.4887695e-05 -0.0024561069 -2.9776225 0 1534100 -2.9776225 -2.9776225 -0.00012472775 1.7876478e-05 -0.00029718046 -9.4879283e-05 -2.9776225 0 1534200 -2.9776225 -2.9776225 -6.3887538e-06 -9.6106628e-06 -2.9528383e-06 -6.6027603e-06 -2.9776225 0 1534277 -2.9776225 -2.9776225 -5.5981242e-07 1.1159583e-06 -1.5835867e-06 -1.2118088e-06 -2.9776225 0 Loop time of 7.94526 on 1 procs for 704 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97740830836 -2.97762245458 -2.97762245458 Force two-norm initial, final = 0.0293496 6.54925e-09 Force max component initial, final = 0.0284156 2.17666e-09 Final line search alpha, max atom move = 0.5 1.08833e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6465 | 7.6465 | 7.6465 | 0.0 | 96.24 Neigh | 0.0042267 | 0.0042267 | 0.0042267 | 0.0 | 0.05 Comm | 0.089451 | 0.089451 | 0.089451 | 0.0 | 1.13 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Other | | 0.2041 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534277 -2.9795614 -2.9795614 -7.4797212 -0.10663843 0.28061255 -22.613138 -2.9795614 0 1534300 -2.9797901 -2.9797901 0.46654713 -0.19509858 2.0055878 -0.41084781 -2.9797901 0 1534400 -2.9798187 -2.9798187 0.2879492 1.2457694 -0.02870107 -0.3532207 -2.9798187 0 1534500 -2.9798214 -2.9798214 -0.095990443 0.089412928 -0.088457094 -0.28892716 -2.9798214 0 1534600 -2.979822 -2.979822 0.076465671 -0.0064505896 0.19643893 0.03940867 -2.979822 0 1534700 -2.9798222 -2.9798222 -0.04425102 -0.017305774 -0.083837895 -0.03160939 -2.9798222 0 1534800 -2.9798222 -2.9798222 -0.00015911946 -0.00057429641 -8.8276299e-05 0.00018521434 -2.9798222 0 1534900 -2.9798222 -2.9798222 5.9996333e-05 -0.00042244755 0.0001929958 0.00040944075 -2.9798222 0 1535000 -2.9798222 -2.9798222 6.3600926e-06 8.3097983e-06 2.3733808e-06 8.3970988e-06 -2.9798222 0 1535027 -2.9798222 -2.9798222 -1.6473334e-05 -3.0695714e-05 -1.2683104e-05 -6.0411844e-06 -2.9798222 0 Loop time of 7.62322 on 1 procs for 750 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 = -2.97956137493 -2.97982220265 -2.97982220265 Force two-norm initial, final = 0.032116 4.65256e-08 Force max component initial, final = 0.03108 4.21588e-08 Final line search alpha, max atom move = 1 4.21588e-08 Iterations, force evaluations = 750 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3246 | 7.3246 | 7.3246 | 0.0 | 96.08 Neigh | 0.0070922 | 0.0070922 | 0.0070922 | 0.0 | 0.09 Comm | 0.05139 | 0.05139 | 0.05139 | 0.0 | 0.67 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.01 Other | | 0.2392 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535027 -2.981931 -2.981931 -7.9456193 -0.69946807 0.53500385 -23.672394 -2.981931 0 1535100 -2.9822213 -2.9822213 0.19966927 0.61851139 -0.08583882 0.066335241 -2.9822213 0 1535200 -2.982226 -2.982226 0.19255034 0.04786919 0.21321552 0.31656633 -2.982226 0 1535300 -2.9822264 -2.9822264 0.042944816 0.059318991 0.040912665 0.028602793 -2.9822264 0 1535400 -2.9822264 -2.9822264 -0.025729303 -0.013319819 -0.036900077 -0.026968013 -2.9822264 0 1535500 -2.9822265 -2.9822265 0.015943693 0.036122044 0.020084999 -0.0083759655 -2.9822265 0 1535600 -2.9822265 -2.9822265 0.0006845234 -0.002643967 0.0016302873 0.0030672499 -2.9822265 0 1535678 -2.9822265 -2.9822265 -5.2464878e-05 -4.0541057e-05 -8.2235226e-05 -3.4618352e-05 -2.9822265 0 Loop time of 7.339 on 1 procs for 651 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 = -2.98193101889 -2.98222645311 -2.98222645311 Force two-norm initial, final = 0.0336684 1.37847e-07 Force max component initial, final = 0.0325159 1.12892e-07 Final line search alpha, max atom move = 1 1.12892e-07 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0581 | 7.0581 | 7.0581 | 0.0 | 96.17 Neigh | 0.0055351 | 0.0055351 | 0.0055351 | 0.0 | 0.08 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 0.69 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.2234 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535678 -2.9844234 -2.9844234 -8.219566 -1.6689141 0.92253456 -23.912318 -2.9844234 0 1535700 -2.9846675 -2.9846675 2.0443391 -0.099745538 2.494167 3.7385958 -2.9846675 0 1535800 -2.9847253 -2.9847253 -0.48168593 -1.1590562 -0.46897088 0.18296933 -2.9847253 0 1535900 -2.9847298 -2.9847298 -0.18879754 -0.20703449 -0.12181804 -0.2375401 -2.9847298 0 1536000 -2.9847305 -2.9847305 0.021059706 0.041915741 0.038759154 -0.017495779 -2.9847305 0 1536100 -2.9847305 -2.9847305 -0.0049746826 -0.0079898297 -0.007472825 0.0005386069 -2.9847305 0 1536200 -2.9847305 -2.9847305 0.00065660605 0.00061747785 0.0009962542 0.00035608611 -2.9847305 0 1536300 -2.9847305 -2.9847305 -0.00021530993 -0.00025367339 -0.00018821603 -0.00020404038 -2.9847305 0 1536389 -2.9847305 -2.9847305 7.7218958e-07 5.7224199e-06 1.8748008e-05 -2.2153859e-05 -2.9847305 0 Loop time of 7.16367 on 1 procs for 711 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9844233596 -2.98473051177 -2.98473051177 Force two-norm initial, final = 0.0341029 6.81811e-08 Force max component initial, final = 0.0328248 3.04137e-08 Final line search alpha, max atom move = 0.5 1.52068e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9399 | 6.9399 | 6.9399 | 0.0 | 96.88 Neigh | 0.0059862 | 0.0059862 | 0.0059862 | 0.0 | 0.08 Comm | 0.049026 | 0.049026 | 0.049026 | 0.0 | 0.68 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1678 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536389 -2.9868721 -2.9868721 -8.0045008 -2.7647899 1.5384169 -22.787129 -2.9868721 0 1536400 -2.9870871 -2.9870871 1.8523279 2.8927148 0.76599124 1.8982777 -2.9870871 0 1536500 -2.9871421 -2.9871421 -0.38535632 0.44168382 -0.57676199 -1.0209908 -2.9871421 0 1536600 -2.9871467 -2.9871467 -0.14857395 -0.090961396 0.17936535 -0.5341258 -2.9871467 0 1536700 -2.9871491 -2.9871491 0.29567673 0.52991244 0.25429074 0.102827 -2.9871491 0 1536800 -2.9871511 -2.9871511 0.005637272 -0.055286153 0.29463172 -0.22243375 -2.9871511 0 1536900 -2.9871512 -2.9871512 -0.0012438309 -0.0019021919 -0.00099459453 -0.0008347064 -2.9871512 0 1537000 -2.9871512 -2.9871512 -5.0959641e-05 -0.00093894107 -0.0010688101 0.0018548723 -2.9871512 0 1537093 -2.9871512 -2.9871512 4.6593047e-06 -1.1901836e-06 -1.0248921e-06 1.619299e-05 -2.9871512 0 Loop time of 7.26349 on 1 procs for 704 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687210954 -2.9871511597 -2.9871511597 Force two-norm initial, final = 0.0326905 3.03625e-08 Force max component initial, final = 0.0312609 2.22171e-08 Final line search alpha, max atom move = 0.5 1.11086e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.014 | 7.014 | 7.014 | 0.0 | 96.57 Neigh | 0.0080225 | 0.0080225 | 0.0080225 | 0.0 | 0.11 Comm | 0.051541 | 0.051541 | 0.051541 | 0.0 | 0.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.01 Other | | 0.189 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 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 : 1537093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537093 -2.9890221 -2.9890221 -6.8110275 -3.9864012 2.6299624 -19.076644 -2.9890221 0 1537100 -2.9891571 -2.9891571 -0.09254745 -1.3419543 -0.34573538 1.4100473 -2.9891571 0 1537200 -2.9892129 -2.9892129 0.14174221 0.67830313 -0.54511471 0.29203822 -2.9892129 0 1537300 -2.9892212 -2.9892212 0.012292874 0.3209441 -0.37200795 0.087942467 -2.9892212 0 1537400 -2.9892223 -2.9892223 -0.17322356 -0.079943577 -0.27820334 -0.16152377 -2.9892223 0 1537500 -2.9892227 -2.9892227 -0.0036634667 0.0011774727 0.0067965357 -0.018964409 -2.9892227 0 1537600 -2.9892227 -2.9892227 -0.0031163217 -0.0045467212 0.0024060374 -0.0072082814 -2.9892227 0 1537700 -2.9892227 -2.9892227 2.1063457e-06 6.2104157e-05 -9.3056064e-05 3.7270944e-05 -2.9892227 0 1537799 -2.9892227 -2.9892227 -3.7314967e-09 -4.2459847e-09 -3.4491069e-08 2.7542564e-08 -2.9892227 0 Loop time of 6.09847 on 1 procs for 706 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98902205196 -2.98922272891 -2.98922272891 Force two-norm initial, final = 0.0279419 5.48387e-09 Force max component initial, final = 0.0261556 1.15917e-09 Final line search alpha, max atom move = 0.5 5.79587e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.914 | 5.914 | 5.914 | 0.0 | 96.97 Neigh | 0.0052655 | 0.0052655 | 0.0052655 | 0.0 | 0.09 Comm | 0.035831 | 0.035831 | 0.035831 | 0.0 | 0.59 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.01 Other | | 0.1425 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537799 -2.9905669 -2.9905669 -4.9507033 -5.131115 3.7929984 -13.513993 -2.9905669 0 1537800 -2.9905718 -2.9905718 2.4789708 1.7381829 4.8902671 0.80846234 -2.9905718 0 1537900 -2.9906649 -2.9906649 0.44425467 0.72285452 0.38274299 0.22716651 -2.9906649 0 1538000 -2.990665 -2.990665 -0.0040239228 0.012051382 -0.014309827 -0.0098133227 -2.990665 0 1538100 -2.990665 -2.990665 -0.0011240716 -0.00078485314 -0.0014890019 -0.0010983596 -2.990665 0 1538200 -2.990665 -2.990665 -7.1286298e-05 0.00011320388 8.0474818e-05 -0.00040753759 -2.990665 0 1538300 -2.990665 -2.990665 -3.2690437e-06 -1.0425455e-05 2.1883742e-05 -2.1265418e-05 -2.990665 0 1538400 -2.990665 -2.990665 -6.7400764e-07 -1.5106072e-05 2.3353267e-05 -1.0269218e-05 -2.990665 0 1538500 -2.990665 -2.990665 -3.2421035e-06 -6.7709383e-06 6.4008358e-06 -9.356208e-06 -2.990665 0 1538506 -2.990665 -2.990665 -2.7349036e-08 -5.8036596e-08 -1.4832349e-08 -9.178162e-09 -2.990665 0 Loop time of 5.39016 on 1 procs for 707 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99056691619 -2.99066502126 -2.99066502126 Force two-norm initial, final = 0.0211319 3.98285e-09 Force max component initial, final = 0.0185202 7.25931e-10 Final line search alpha, max atom move = 0.5 3.62966e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2353 | 5.2353 | 5.2353 | 0.0 | 97.13 Neigh | 0.006005 | 0.006005 | 0.006005 | 0.0 | 0.11 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 0.66 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.01 Other | | 0.1127 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538506 -2.9912842 -2.9912842 -2.4893768 -6.1285073 4.9250132 -6.2646362 -2.9912842 0 1538600 -2.991305 -2.991305 -0.20904954 -0.29611787 -0.24442334 -0.086607407 -2.991305 0 1538700 -2.9913055 -2.9913055 0.024027378 -0.070906333 0.0014491582 0.14153931 -2.9913055 0 1538800 -2.9913055 -2.9913055 0.01548344 0.01491749 0.019913821 0.011619009 -2.9913055 0 1538900 -2.9913055 -2.9913055 0.001618029 0.0091934899 -0.0050605665 0.00072116363 -2.9913055 0 1539000 -2.9913055 -2.9913055 0.0016800125 0.012454557 -0.0085829757 0.0011684566 -2.9913055 0 1539100 -2.9913055 -2.9913055 9.8332304e-05 0.0017568616 -0.0015549847 9.3120006e-05 -2.9913055 0 1539200 -2.9913055 -2.9913055 -0.00012251376 0.0012502163 -0.001569888 -4.7869577e-05 -2.9913055 0 1539300 -2.9913055 -2.9913055 7.6817426e-06 -4.4072272e-05 2.7395625e-05 3.9721875e-05 -2.9913055 0 1539386 -2.9913055 -2.9913055 1.9520727e-05 1.9463481e-05 8.8168337e-06 3.0281866e-05 -2.9913055 0 Loop time of 9.68895 on 1 procs for 880 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 = -2.99128422779 -2.99130548889 -2.99130548889 Force two-norm initial, final = 0.0139759 5.74814e-08 Force max component initial, final = 0.00858263 4.1488e-08 Final line search alpha, max atom move = 1 4.1488e-08 Iterations, force evaluations = 880 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3107 | 9.3107 | 9.3107 | 0.0 | 96.10 Neigh | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.17 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 1.19 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.010819 | 0.010819 | 0.010819 | 0.0 | 0.11 Other | | 0.235 | | | 2.43 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: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539386 -2.9911714 -2.9911714 0.52360106 -5.8437656 6.0487047 1.365864 -2.9911714 0 1539400 -2.9911743 -2.9911743 -0.045402836 0.019590142 -0.22096543 0.06516678 -2.9911743 0 1539500 -2.9911745 -2.9911745 -0.0083103619 -0.020131835 -0.015506604 0.010707353 -2.9911745 0 1539600 -2.9911745 -2.9911745 -0.0031425688 -0.0057891956 -0.0075838835 0.0039453727 -2.9911745 0 1539700 -2.9911745 -2.9911745 -0.00086314271 -0.002039645 -0.0014066028 0.00085681973 -2.9911745 0 1539800 -2.9911745 -2.9911745 7.9227003e-05 0.00023527532 0.00040548754 -0.00040308185 -2.9911745 0 1539900 -2.9911745 -2.9911745 1.0719877e-05 2.5801226e-05 2.8301783e-05 -2.194338e-05 -2.9911745 0 1539977 -2.9911745 -2.9911745 4.2332129e-06 3.1787607e-06 4.2196698e-06 5.3012081e-06 -2.9911745 0 Loop time of 6.11069 on 1 procs for 591 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 = -2.99117143957 -2.99117447554 -2.99117447554 Force two-norm initial, final = 0.0116836 1.02678e-08 Force max component initial, final = 0.00828559 7.2616e-09 Final line search alpha, max atom move = 1 7.2616e-09 Iterations, force evaluations = 591 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9417 | 5.9417 | 5.9417 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047302 | 0.047302 | 0.047302 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1209 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539977 -2.9915676 -2.9915676 -1.4972614 -0.29727707 -0.36153045 -3.8329766 -2.9915676 0 1540000 -2.9915739 -2.9915739 -0.42137934 -0.7288841 -0.024105814 -0.51114809 -2.9915739 0 1540100 -2.991575 -2.991575 0.03045582 -0.11447102 0.13589614 0.069942341 -2.991575 0 1540200 -2.9915752 -2.9915752 -0.0094526964 0.03596149 0.017283596 -0.081603175 -2.9915752 0 1540300 -2.9915752 -2.9915752 -0.0021689925 -0.00033937196 -0.018986826 0.01281922 -2.9915752 0 1540400 -2.9915752 -2.9915752 0.0018329978 0.0027405892 0.0010187435 0.0017396605 -2.9915752 0 1540500 -2.9915752 -2.9915752 -0.00059523617 -0.00072573977 8.5723706e-05 -0.0011456924 -2.9915752 0 1540502 -2.9915752 -2.9915752 2.0195151e-05 4.748669e-05 -6.1050038e-05 7.4148803e-05 -2.9915752 0 Loop time of 4.78026 on 1 procs for 525 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99156762204 -2.99157518859 -2.99157518859 Force two-norm initial, final = 0.00549828 2.67266e-07 Force max component initial, final = 0.00525062 1.01576e-07 Final line search alpha, max atom move = 1 1.01576e-07 Iterations, force evaluations = 525 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6495 | 4.6495 | 4.6495 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 0.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.01 Other | | 0.08787 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540502 -2.9909319 -2.9909319 2.4194993 -5.5179295 6.5493231 6.2271045 -2.9909319 0 1540600 -2.9909526 -2.9909526 0.0072871897 0.028527141 0.0092456989 -0.015911271 -2.9909526 0 1540700 -2.9909526 -2.9909526 -0.00020136948 -0.0045946821 -0.0021680769 0.0061586506 -2.9909526 0 1540800 -2.9909526 -2.9909526 0.00073176195 0.0029645544 0.00074002141 -0.00150929 -2.9909526 0 1540900 -2.9909526 -2.9909526 -0.0001798242 0.0051707966 0.00026663166 -0.0059769009 -2.9909526 0 1541000 -2.9909526 -2.9909526 -0.0020264261 -0.0025930074 -0.00054417667 -0.0029420943 -2.9909526 0 1541100 -2.9909526 -2.9909526 -9.6532014e-06 -1.8425665e-05 -2.0376013e-05 9.8420738e-06 -2.9909526 0 1541200 -2.9909526 -2.9909526 1.3622196e-06 1.6337636e-06 2.2548039e-07 2.2274147e-06 -2.9909526 0 1541208 -2.9909526 -2.9909526 -8.9301204e-11 -6.4691433e-08 2.9298781e-08 3.5124749e-08 -2.9909526 0 Loop time of 7.19432 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99093191999 -2.99095260041 -2.99095260041 Force two-norm initial, final = 0.0147062 1.31316e-09 Force max component initial, final = 0.00897084 3.05572e-10 Final line search alpha, max atom move = 0.5 1.52786e-10 Iterations, force evaluations = 706 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0046 | 7.0046 | 7.0046 | 0.0 | 97.36 Neigh | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.03 Comm | 0.035923 | 0.035923 | 0.035923 | 0.0 | 0.50 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.01 Other | | 0.1511 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541208 -2.9899701 -2.9899701 3.82016 -4.7363495 6.4001819 9.7966476 -2.9899701 0 1541300 -2.9900143 -2.9900143 0.027646007 -0.10079998 0.23181666 -0.048078661 -2.9900143 0 1541400 -2.9900153 -2.9900153 0.0097835161 -0.039271913 0.012418843 0.056203619 -2.9900153 0 1541500 -2.9900154 -2.9900154 0.00049413187 0.024993047 -0.024428153 0.00091750165 -2.9900154 0 1541600 -2.9900154 -2.9900154 -0.0014385379 -0.0035623027 -0.0011743926 0.0004210815 -2.9900154 0 1541700 -2.9900154 -2.9900154 0.0016766635 0.0039028799 0.0030788055 -0.001951695 -2.9900154 0 1541800 -2.9900154 -2.9900154 -6.3482175e-06 -7.7058491e-06 -1.0019447e-05 -1.3193565e-06 -2.9900154 0 1541828 -2.9900154 -2.9900154 2.7264897e-07 2.2894971e-07 -6.705573e-07 1.2595545e-06 -2.9900154 0 Loop time of 7.47496 on 1 procs for 620 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 = -2.98997009569 -2.99001538408 -2.99001538408 Force two-norm initial, final = 0.0176932 2.00009e-09 Force max component initial, final = 0.0134207 1.72541e-09 Final line search alpha, max atom move = 1 1.72541e-09 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2531 | 7.2531 | 7.2531 | 0.0 | 97.03 Neigh | 0.00354 | 0.00354 | 0.00354 | 0.0 | 0.05 Comm | 0.064851 | 0.064851 | 0.064851 | 0.0 | 0.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.01 Other | | 0.1526 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541828 -2.9889413 -2.9889413 3.9356982 -4.0242188 5.4315748 10.399739 -2.9889413 0 1541900 -2.9889914 -2.9889914 0.93315508 0.9678613 1.2595649 0.57203899 -2.9889914 0 1542000 -2.9889929 -2.9889929 -0.028688804 -0.040707433 -0.022907123 -0.022451857 -2.9889929 0 1542100 -2.9889929 -2.9889929 0.05308514 0.1063015 -0.0025043426 0.055458266 -2.9889929 0 1542200 -2.9889929 -2.9889929 0.0010670932 -7.5905416e-08 0.0016937103 0.0015076453 -2.9889929 0 1542300 -2.9889929 -2.9889929 -0.0003341249 -0.0014096782 -0.0015159304 0.0019232339 -2.9889929 0 1542400 -2.9889929 -2.9889929 -5.5950459e-05 -5.5762118e-05 -4.3370556e-05 -6.8718704e-05 -2.9889929 0 1542500 -2.9889929 -2.9889929 -2.666362e-07 -1.9541479e-07 1.1489741e-06 -1.7534678e-06 -2.9889929 0 1542547 -2.9889929 -2.9889929 8.4901174e-09 -2.0650526e-08 6.8596385e-09 3.926124e-08 -2.9889929 0 Loop time of 8.71219 on 1 procs for 719 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98894129114 -2.98899294624 -2.98899294624 Force two-norm initial, final = 0.0174794 3.9707e-10 Force max component initial, final = 0.01425 8.25227e-11 Final line search alpha, max atom move = 0.5 4.12614e-11 Iterations, force evaluations = 719 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4673 | 8.4673 | 8.4673 | 0.0 | 97.19 Neigh | 0.020134 | 0.020134 | 0.020134 | 0.0 | 0.23 Comm | 0.050692 | 0.050692 | 0.050692 | 0.0 | 0.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.01 Other | | 0.173 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542547 -2.9879979 -2.9879979 3.7676301 -3.1089814 4.5942818 9.81759 -2.9879979 0 1542600 -2.9880399 -2.9880399 -0.05728284 -0.40997918 -0.69250349 0.93063415 -2.9880399 0 1542700 -2.9880427 -2.9880427 -0.077875468 -0.0715286 -0.18036083 0.018263021 -2.9880427 0 1542800 -2.9880428 -2.9880428 0.0063338965 0.013965536 -0.011577442 0.016613595 -2.9880428 0 1542900 -2.9880428 -2.9880428 -0.0033512745 -0.0095788054 0.05558417 -0.056059188 -2.9880428 0 1543000 -2.9880428 -2.9880428 -0.0011109329 0.00068520264 0.002876826 -0.0068948273 -2.9880428 0 1543100 -2.9880428 -2.9880428 -0.0027791115 -0.0012984778 -0.0004854894 -0.0065533672 -2.9880428 0 1543200 -2.9880428 -2.9880428 -0.0020749954 -0.0015055834 -0.0019888931 -0.0027305097 -2.9880428 0 1543300 -2.9880428 -2.9880428 0.00012037631 -0.00010979478 0.0003345394 0.00013638432 -2.9880428 0 1543400 -2.9880428 -2.9880428 -2.7241598e-05 4.0365774e-05 -0.00012462276 2.5321896e-06 -2.9880428 0 1543500 -2.9880428 -2.9880428 -2.1827446e-05 -3.2833564e-05 -2.3811463e-06 -3.0267628e-05 -2.9880428 0 1543600 -2.9880428 -2.9880428 2.4309002e-07 5.2113469e-07 -7.4849783e-07 9.5663321e-07 -2.9880428 0 1543604 -2.9880428 -2.9880428 -1.2331109e-09 1.4381123e-07 -7.0178612e-08 -7.7331953e-08 -2.9880428 0 Loop time of 11.9453 on 1 procs for 1057 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98799794829 -2.98804280692 -2.98804280692 Force two-norm initial, final = 0.0159139 3.87796e-09 Force max component initial, final = 0.0134553 7.09321e-10 Final line search alpha, max atom move = 0.5 3.54661e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.562 | 11.562 | 11.562 | 0.0 | 96.79 Neigh | 0.016985 | 0.016985 | 0.016985 | 0.0 | 0.14 Comm | 0.098478 | 0.098478 | 0.098478 | 0.0 | 0.82 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.01 Other | | 0.2666 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543604 -2.9872332 -2.9872332 3.0165624 -2.2934732 3.359451 7.9837096 -2.9872332 0 1543700 -2.9872628 -2.9872628 0.10245241 0.0020723498 0.1981006 0.10718428 -2.9872628 0 1543800 -2.9872631 -2.9872631 -0.026209414 -0.011712877 -0.071986275 0.0050709103 -2.9872631 0 1543900 -2.9872631 -2.9872631 -0.017062782 -0.025312249 -0.0019686486 -0.023907449 -2.9872631 0 1544000 -2.9872631 -2.9872631 0.0017096156 -0.0030910338 0.0033300586 0.004889822 -2.9872631 0 1544100 -2.9872631 -2.9872631 -0.0001880269 -0.0002986657 0.00018097121 -0.0004463862 -2.9872631 0 1544125 -2.9872631 -2.9872631 -0.00051554541 -0.00018473137 -0.00068966459 -0.00067224027 -2.9872631 0 Loop time of 6.25409 on 1 procs for 521 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 = -2.98723315883 -2.98726312064 -2.98726312064 Force two-norm initial, final = 0.0126666 1.4446e-06 Force max component initial, final = 0.0109443 9.45539e-07 Final line search alpha, max atom move = 1 9.45539e-07 Iterations, force evaluations = 521 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0562 | 6.0562 | 6.0562 | 0.0 | 96.84 Neigh | 0.0035272 | 0.0035272 | 0.0035272 | 0.0 | 0.06 Comm | 0.05704 | 0.05704 | 0.05704 | 0.0 | 0.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Other | | 0.1366 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544125 -2.9866944 -2.9866944 2.2100946 -1.3590911 2.2796124 5.7097627 -2.9866944 0 1544200 -2.9867095 -2.9867095 0.1454151 0.2244511 0.10755882 0.10423538 -2.9867095 0 1544300 -2.9867097 -2.9867097 0.0018172715 -0.0016406891 0.015803519 -0.0087110154 -2.9867097 0 1544400 -2.9867097 -2.9867097 -0.0019472526 -0.00074203989 -0.0014627186 -0.0036369993 -2.9867097 0 1544481 -2.9867097 -2.9867097 1.0368611e-06 3.6990235e-06 -1.8362591e-06 1.2478189e-06 -2.9867097 0 Loop time of 4.35555 on 1 procs for 356 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98669444645 -2.98670973451 -2.98670973451 Force two-norm initial, final = 0.00890646 2.24671e-07 Force max component initial, final = 0.00782848 7.07104e-08 Final line search alpha, max atom move = 0.5 3.53552e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2488 | 4.2488 | 4.2488 | 0.0 | 97.55 Neigh | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.06 Comm | 0.01874 | 0.01874 | 0.01874 | 0.0 | 0.43 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.01 Other | | 0.085 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544481 -2.9864053 -2.9864053 1.1197768 -0.8899118 1.1889588 3.0602835 -2.9864053 0 1544500 -2.9864091 -2.9864091 -0.2073809 -0.54433025 0.07822983 -0.15604229 -2.9864091 0 1544600 -2.9864097 -2.9864097 -0.10195802 -0.076752521 -0.063314648 -0.1658069 -2.9864097 0 1544700 -2.9864097 -2.9864097 0.002205287 -0.024883767 -0.0045298679 0.036029496 -2.9864097 0 1544800 -2.9864097 -2.9864097 0.0044359133 0.0062889412 0.0044983621 0.0025204365 -2.9864097 0 1544900 -2.9864097 -2.9864097 0.0011855206 0.0032254174 0.0032390152 -0.0029078707 -2.9864097 0 1545000 -2.9864097 -2.9864097 -1.8666391e-05 -0.00037993992 -2.6916218e-05 0.00035085696 -2.9864097 0 1545059 -2.9864097 -2.9864097 -0.00012679593 -0.0002067091 -0.00016485232 -8.8263655e-06 -2.9864097 0 Loop time of 5.35056 on 1 procs for 578 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 = -2.98640526017 -2.98640974782 -2.98640974782 Force two-norm initial, final = 0.00481131 3.67384e-07 Force max component initial, final = 0.00419642 2.83477e-07 Final line search alpha, max atom move = 1 2.83477e-07 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1511 | 5.1511 | 5.1511 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065336 | 0.065336 | 0.065336 | 0.0 | 1.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.1333 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545059 -2.9863743 -2.9863743 0.10847034 -0.16406836 0.13228954 0.35718985 -2.9863743 0 1545100 -2.9863744 -2.9863744 0.0086056564 0.011666119 0.0083148917 0.0058359589 -2.9863744 0 1545200 -2.9863744 -2.9863744 -0.00022913725 1.1301826e-05 0.00023468424 -0.0009333978 -2.9863744 0 1545300 -2.9863744 -2.9863744 -0.00064136369 -0.00082602253 -0.0011139549 1.5886385e-05 -2.9863744 0 1545400 -2.9863744 -2.9863744 4.6187012e-05 1.4703773e-05 8.5979123e-06 0.00011525935 -2.9863744 0 Loop time of 4.25774 on 1 procs for 341 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98637434452 -2.9863744143 -2.9863744143 Force two-norm initial, final = 0.000588123 1.6115e-07 Force max component initial, final = 0.000489831 1.5806e-07 Final line search alpha, max atom move = 1 1.5806e-07 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1537 | 4.1537 | 4.1537 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.43 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Other | | 0.08512 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545400 -2.9866037 -2.9866037 -0.8688037 0.55872661 -0.88093338 -2.2842043 -2.9866037 0 1545500 -2.9866062 -2.9866062 0.0097728197 0.012147666 0.0053701212 0.011800672 -2.9866062 0 1545600 -2.9866062 -2.9866062 -5.7042177e-05 -0.00067866053 0.00018369403 0.00032383997 -2.9866062 0 1545700 -2.9866062 -2.9866062 -2.2458987e-05 -2.6728735e-05 -3.2013729e-05 -8.6344971e-06 -2.9866062 0 1545744 -2.9866062 -2.9866062 -1.0236846e-05 -3.5862006e-05 -1.7903117e-05 2.3054586e-05 -2.9866062 0 Loop time of 3.90708 on 1 procs for 344 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98660365808 -2.98660615993 -2.98660615993 Force two-norm initial, final = 0.00354949 6.3642e-08 Force max component initial, final = 0.00313246 4.91761e-08 Final line search alpha, max atom move = 1 4.91761e-08 Iterations, force evaluations = 344 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8112 | 3.8112 | 3.8112 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042598 | 0.042598 | 0.042598 | 0.0 | 1.09 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.05279 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545744 -2.9870858 -2.9870858 -1.7334601 1.3769118 -1.8532127 -4.7240795 -2.9870858 0 1545800 -2.9870963 -2.9870963 0.26177506 0.12026367 0.27095317 0.39410833 -2.9870963 0 1545900 -2.9870969 -2.9870969 -0.072122395 -0.034354804 -0.030407487 -0.15160489 -2.9870969 0 1546000 -2.9870969 -2.9870969 0.0097050625 -0.011640225 0.067642211 -0.026886799 -2.9870969 0 1546100 -2.9870969 -2.9870969 -0.00029975451 0.0081436455 -0.0063163114 -0.0027265977 -2.9870969 0 1546200 -2.987097 -2.987097 -4.5848831e-05 0.00042334706 -0.00042101877 -0.00013987478 -2.987097 0 1546226 -2.987097 -2.987097 1.906804e-05 4.2374931e-06 -0.0002180987 0.00027106532 -2.987097 0 Loop time of 5.38768 on 1 procs for 482 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98708582591 -2.98709695008 -2.98709695008 Force two-norm initial, final = 0.00743382 5.46905e-07 Force max component initial, final = 0.00647804 3.71714e-07 Final line search alpha, max atom move = 0.5 1.85857e-07 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2435 | 5.2435 | 5.2435 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05581 | 0.05581 | 0.05581 | 0.0 | 1.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.08772 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546226 -2.9878008 -2.9878008 -2.6897514 1.8417906 -2.8665908 -7.0444541 -2.9878008 0 1546300 -2.9878249 -2.9878249 0.068359972 -0.068668039 0.055138275 0.21860968 -2.9878249 0 1546400 -2.9878254 -2.9878254 0.020803274 0.027703886 0.012138341 0.022567596 -2.9878254 0 1546500 -2.9878254 -2.9878254 0.011671995 0.048645971 0.027318615 -0.0409486 -2.9878254 0 1546598 -2.9878254 -2.9878254 6.6307938e-06 0.0006173876 -0.00069934974 0.00010185452 -2.9878254 0 Loop time of 3.28822 on 1 procs for 372 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 = -2.98780080714 -2.9878254414 -2.9878254414 Force two-norm initial, final = 0.0110551 1.72414e-06 Force max component initial, final = 0.00965885 9.58768e-07 Final line search alpha, max atom move = 1 9.58768e-07 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1952 | 3.1952 | 3.1952 | 0.0 | 97.17 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.08 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 0.58 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.07096 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 1546598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546598 -2.9887063 -2.9887063 -3.2591878 2.643539 -3.7800157 -8.6410867 -2.9887063 0 1546600 -2.9887089 -2.9887089 -1.0879922 -1.8075717 -1.2835156 -0.17288921 -2.9887089 0 1546700 -2.9887442 -2.9887442 0.28452115 0.12254298 -0.040333523 0.77135399 -2.9887442 0 1546800 -2.9887449 -2.9887449 -0.06202415 -0.037896447 -0.11656736 -0.031608642 -2.9887449 0 1546900 -2.9887449 -2.9887449 0.0087906135 0.034813472 -0.0098115683 0.0013699369 -2.9887449 0 1547000 -2.9887449 -2.9887449 0.0053791538 0.002591213 0.008480244 0.0050660044 -2.9887449 0 1547100 -2.9887449 -2.9887449 -0.00043922349 -0.00043084942 -0.0003131353 -0.00057368575 -2.9887449 0 1547200 -2.9887449 -2.9887449 0.00056304502 0.00045715163 0.00053648072 0.00069550271 -2.9887449 0 1547232 -2.9887449 -2.9887449 1.5278335e-05 2.7037318e-05 -3.0605086e-05 4.9402774e-05 -2.9887449 0 Loop time of 7.22619 on 1 procs for 634 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98870633497 -2.98874494271 -2.98874494271 Force two-norm initial, final = 0.0138348 9.56293e-08 Force max component initial, final = 0.011846 6.77288e-08 Final line search alpha, max atom move = 1 6.77288e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9952 | 6.9952 | 6.9952 | 0.0 | 96.80 Neigh | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.02 Comm | 0.061956 | 0.061956 | 0.061956 | 0.0 | 0.86 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.1663 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52276 ave 52276 max 52276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52276 Ave neighs/atom = 450.655 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 : 1547232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547232 -2.9897233 -2.9897233 -3.5960872 3.4164426 -4.6751105 -9.5295938 -2.9897233 0 1547300 -2.9897695 -2.9897695 0.18340766 0.31358791 0.44215332 -0.20551824 -2.9897695 0 1547400 -2.9897711 -2.9897711 0.0025518067 0.14103032 -0.001959918 -0.13141498 -2.9897711 0 1547500 -2.9897712 -2.9897712 -0.0020017738 0.03241176 -0.0025325281 -0.035884553 -2.9897712 0 1547600 -2.9897712 -2.9897712 -0.0058472636 -0.032831127 -0.024365015 0.039654351 -2.9897712 0 1547700 -2.9897713 -2.9897713 -0.0060208778 -0.002201839 -0.0040860243 -0.01177477 -2.9897713 0 1547800 -2.9897713 -2.9897713 0.0031717396 0.0072083857 0.0063806812 -0.0040738481 -2.9897713 0 1547900 -2.9897713 -2.9897713 0.00090370822 -0.00023870265 -0.00088519254 0.0038350199 -2.9897713 0 1548000 -2.9897713 -2.9897713 0.00010141545 0.00042496248 0.0001030146 -0.00022373073 -2.9897713 0 1548030 -2.9897713 -2.9897713 8.5779658e-05 0.00027354599 -0.00021127522 0.0001950682 -2.9897713 0 Loop time of 7.0638 on 1 procs for 798 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 = -2.98972329677 -2.98977125247 -2.98977125247 Force two-norm initial, final = 0.0157242 6.75011e-07 Force max component initial, final = 0.0130614 3.74787e-07 Final line search alpha, max atom move = 1 3.74787e-07 Iterations, force evaluations = 798 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8069 | 6.8069 | 6.8069 | 0.0 | 96.36 Neigh | 0.0060463 | 0.0060463 | 0.0060463 | 0.0 | 0.09 Comm | 0.071589 | 0.071589 | 0.071589 | 0.0 | 1.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.1783 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52292 ave 52292 max 52292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52292 Ave neighs/atom = 450.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548030 -2.9907184 -2.9907184 -3.5258256 4.210952 -5.4576093 -9.3308197 -2.9907184 0 1548100 -2.9907624 -2.9907624 -0.11856591 -0.23008589 0.48177218 -0.60738401 -2.9907624 0 1548200 -2.9907643 -2.9907643 -0.019338031 -0.16426797 -0.05938075 0.16563463 -2.9907643 0 1548300 -2.9907644 -2.9907644 0.0066378536 0.029298475 0.00063049922 -0.010015414 -2.9907644 0 1548400 -2.9907644 -2.9907644 -0.016983618 -0.025389599 -0.070293807 0.044732552 -2.9907644 0 1548500 -2.9907644 -2.9907644 0.0011828136 0.0013323311 0.00079700298 0.0014191066 -2.9907644 0 1548600 -2.9907644 -2.9907644 -1.9788631e-05 -1.0194341e-05 -1.8461314e-05 -3.0710238e-05 -2.9907644 0 1548686 -2.9907644 -2.9907644 2.7494428e-07 4.60696e-07 7.3477436e-07 -3.7063753e-07 -2.9907644 0 Loop time of 7.65045 on 1 procs for 656 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99071838822 -2.99076443722 -2.99076443722 Force two-norm initial, final = 0.0162952 1.40161e-09 Force max component initial, final = 0.0127861 1.00679e-09 Final line search alpha, max atom move = 0.5 5.03397e-10 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4415 | 7.4415 | 7.4415 | 0.0 | 97.27 Neigh | 0.0057201 | 0.0057201 | 0.0057201 | 0.0 | 0.07 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 0.77 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.01 Other | | 0.1434 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548686 -2.9914862 -2.9914862 -2.6405933 5.0294795 -6.0253252 -6.9259342 -2.9914862 0 1548700 -2.9915089 -2.9915089 2.1635685 1.8577777 1.2517196 3.3812081 -2.9915089 0 1548800 -2.9915131 -2.9915131 0.012510701 0.041407024 0.081308691 -0.085183612 -2.9915131 0 1548900 -2.9915131 -2.9915131 0.0078522089 0.033401605 -0.00060754598 -0.009237432 -2.9915131 0 1549000 -2.9915131 -2.9915131 0.00091652444 0.0014738466 0.0019014432 -0.00062571654 -2.9915131 0 1549041 -2.9915131 -2.9915131 -2.6449998e-08 3.3279226e-06 -1.1293183e-06 -2.2779543e-06 -2.9915131 0 Loop time of 3.96681 on 1 procs for 355 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99148618874 -2.99151313818 -2.99151313818 Force two-norm initial, final = 0.0145968 5.07857e-08 Force max component initial, final = 0.0094886 1.26067e-08 Final line search alpha, max atom move = 0.5 6.30333e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8507 | 3.8507 | 3.8507 | 0.0 | 97.07 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 0.43 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Other | | 0.0798 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52340 ave 52340 max 52340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52340 Ave neighs/atom = 451.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549041 -2.991745 -2.991745 -0.82734396 5.9005247 -6.1635112 -2.2190454 -2.991745 0 1549100 -2.9917497 -2.9917497 0.12957544 0.13526571 0.098633459 0.15482716 -2.9917497 0 1549200 -2.9917498 -2.9917498 -0.00464739 0.0039120821 -0.0037358421 -0.01411841 -2.9917498 0 1549300 -2.9917498 -2.9917498 3.3453884e-06 0.00018655324 -0.0003376063 0.00016108923 -2.9917498 0 1549400 -2.9917498 -2.9917498 -7.7890907e-06 6.0700735e-06 -7.3342942e-06 -2.2103051e-05 -2.9917498 0 1549500 -2.9917498 -2.9917498 6.0342749e-07 5.493928e-07 1.067389e-06 1.9350068e-07 -2.9917498 0 1549589 -2.9917498 -2.9917498 7.1216769e-08 3.2967373e-08 6.8437209e-08 1.1224573e-07 -2.9917498 0 Loop time of 5.4803 on 1 procs for 548 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 = -2.99174497302 -2.99174975401 -2.99174975401 Force two-norm initial, final = 0.0121085 2.04672e-10 Force max component initial, final = 0.00844276 1.53756e-10 Final line search alpha, max atom move = 1 1.53756e-10 Iterations, force evaluations = 548 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3222 | 5.3222 | 5.3222 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 0.52 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.01 Other | | 0.1289 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 451.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549589 -2.9912249 -2.9912249 1.891827 6.4259602 -5.7687861 5.0183068 -2.9912249 0 1549600 -2.9912369 -2.9912369 -0.16644937 -0.50025851 -0.15748874 0.15839915 -2.9912369 0 1549700 -2.9912394 -2.9912394 -0.0008915425 0.009369424 -0.0034830348 -0.0085610168 -2.9912394 0 1549800 -2.9912394 -2.9912394 -0.0040665996 -0.0069614302 0.0017275267 -0.0069658953 -2.9912394 0 1549900 -2.9912394 -2.9912394 0.0025727783 0.0031329072 0.0010558706 0.0035295571 -2.9912394 0 1550000 -2.9912394 -2.9912394 -0.00041985576 -0.0004670316 -0.0010249338 0.00023239814 -2.9912394 0 1550100 -2.9912394 -2.9912394 6.4070268e-05 -2.9982392e-05 -0.00020589325 0.00042808645 -2.9912394 0 1550200 -2.9912394 -2.9912394 7.7918665e-05 -1.7405495e-05 0.00011367717 0.00013748432 -2.9912394 0 1550300 -2.9912394 -2.9912394 -8.1979812e-06 -4.6722958e-05 3.9557032e-06 1.8173311e-05 -2.9912394 0 1550303 -2.9912394 -2.9912394 1.0378323e-08 1.1880681e-06 -1.8557997e-07 -9.7135312e-07 -2.9912394 0 Loop time of 7.38895 on 1 procs for 714 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99122486368 -2.99123936642 -2.99123936642 Force two-norm initial, final = 0.0138241 1.52503e-08 Force max component initial, final = 0.00880184 2.82065e-09 Final line search alpha, max atom move = 0.5 1.41033e-09 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2206 | 7.2206 | 7.2206 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064133 | 0.064133 | 0.064133 | 0.0 | 0.87 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.01 Other | | 0.1032 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550303 -2.9898166 -2.9898166 5.0825721 6.3351479 -4.8639448 13.776513 -2.9898166 0 1550400 -2.989906 -2.989906 -0.1284171 -0.20645281 0.022574405 -0.2013729 -2.989906 0 1550500 -2.9899064 -2.9899064 -0.05898701 0.0077893732 -0.040764162 -0.14398624 -2.9899064 0 1550600 -2.9899064 -2.9899064 -3.5730312e-05 -0.003988299 -0.030740661 0.034621769 -2.9899064 0 1550700 -2.9899064 -2.9899064 -0.0023572547 0.0013434018 0.01175894 -0.020174106 -2.9899064 0 1550800 -2.9899065 -2.9899065 0.00073027931 0.0021570036 -0.0002972905 0.00033112482 -2.9899065 0 1550900 -2.9899065 -2.9899065 0.00015513827 -0.00022628136 0.00065426049 3.7435665e-05 -2.9899065 0 1550917 -2.9899065 -2.9899065 8.3121326e-05 -4.524506e-05 0.0001802446 0.00011436444 -2.9899065 0 Loop time of 5.00292 on 1 procs for 614 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 = -2.98981659824 -2.98990645119 -2.98990645119 Force two-norm initial, final = 0.0224814 3.22592e-07 Force max component initial, final = 0.0188721 2.47038e-07 Final line search alpha, max atom move = 1 2.47038e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8236 | 4.8236 | 4.8236 | 0.0 | 96.42 Neigh | 0.0070524 | 0.0070524 | 0.0070524 | 0.0 | 0.14 Comm | 0.03132 | 0.03132 | 0.03132 | 0.0 | 0.63 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.01 Other | | 0.1401 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550917 -2.9876798 -2.9876798 8.0178627 5.5172331 -3.655931 22.192286 -2.9876798 0 1551000 -2.987889 -2.987889 -1.0317323 -1.7312449 -0.49692563 -0.86702647 -2.987889 0 1551100 -2.9878926 -2.9878926 -0.11905176 -0.29772385 -0.11040741 0.050975989 -2.9878926 0 1551200 -2.9878927 -2.9878927 0.014901876 0.031296196 -0.065396628 0.07880606 -2.9878927 0 1551300 -2.9878927 -2.9878927 0.0069849207 -0.018898544 0.014362123 0.025491184 -2.9878927 0 1551400 -2.9878927 -2.9878927 -0.013665665 -0.032732084 -0.015622445 0.0073575343 -2.9878927 0 1551456 -2.9878927 -2.9878927 2.5699575e-05 0.00012451123 -1.5525633e-05 -3.1886873e-05 -2.9878927 0 Loop time of 7.40866 on 1 procs for 539 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 = -2.98767979292 -2.98789271289 -2.98789271289 Force two-norm initial, final = 0.032881 2.30102e-07 Force max component initial, final = 0.0304092 1.70686e-07 Final line search alpha, max atom move = 1 1.70686e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1803 | 7.1803 | 7.1803 | 0.0 | 96.92 Neigh | 0.0067718 | 0.0067718 | 0.0067718 | 0.0 | 0.09 Comm | 0.041775 | 0.041775 | 0.041775 | 0.0 | 0.56 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.179 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551456 -2.9851521 -2.9851521 9.8415232 4.149252 -2.4860912 27.861409 -2.9851521 0 1551500 -2.9854578 -2.9854578 -0.34110464 -0.70061865 -0.27403621 -0.048659059 -2.9854578 0 1551600 -2.9854713 -2.9854713 0.2034268 0.7305383 0.13971272 -0.25997062 -2.9854713 0 1551700 -2.9854719 -2.9854719 0.033248765 -0.011742729 0.035148653 0.07634037 -2.9854719 0 1551800 -2.985472 -2.985472 0.017217548 0.035067816 0.0096899391 0.0068948894 -2.985472 0 1551900 -2.985472 -2.985472 0.0035260356 0.012708644 0.007164064 -0.0092946016 -2.985472 0 1552000 -2.985472 -2.985472 -0.005492006 -0.011101449 -0.010430209 0.0050556401 -2.985472 0 1552100 -2.985472 -2.985472 0.0050710571 0.0077291499 0.0066300096 0.00085401194 -2.985472 0 1552200 -2.985472 -2.985472 0.00013659887 -0.00018829912 0.00015329119 0.00044480452 -2.985472 0 1552300 -2.985472 -2.985472 0.00015870956 0.00027034158 0.0001184708 8.7316307e-05 -2.985472 0 1552400 -2.985472 -2.985472 0.00023622588 0.00022117919 8.7304445e-05 0.00040019399 -2.985472 0 1552500 -2.985472 -2.985472 -6.509959e-07 -3.0547311e-06 -1.627308e-06 2.7290515e-06 -2.985472 0 1552561 -2.985472 -2.985472 -1.4733196e-06 -9.7664771e-06 9.6998746e-07 4.3765308e-06 -2.985472 0 Loop time of 12.1796 on 1 procs for 1105 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98515206003 -2.98547203052 -2.98547203052 Force two-norm initial, final = 0.0402271 1.56294e-08 Force max component initial, final = 0.0381943 1.3397e-08 Final line search alpha, max atom move = 1 1.3397e-08 Iterations, force evaluations = 1105 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 97.32 Neigh | 0.02772 | 0.02772 | 0.02772 | 0.0 | 0.23 Comm | 0.060538 | 0.060538 | 0.060538 | 0.0 | 0.50 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.2366 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552561 -2.9825521 -2.9825521 10.700638 2.8020542 -1.51617 30.81603 -2.9825521 0 1552600 -2.9829111 -2.9829111 -0.84702628 -0.55345397 -0.56210439 -1.4255205 -2.9829111 0 1552700 -2.9829236 -2.9829236 -0.18340355 -0.36545604 -0.46503558 0.28028096 -2.9829236 0 1552800 -2.9829241 -2.9829241 0.0086736889 -0.021178614 -0.021821258 0.069020938 -2.9829241 0 1552900 -2.9829242 -2.9829242 0.055659949 0.011021238 0.02339935 0.13255926 -2.9829242 0 1553000 -2.9829242 -2.9829242 0.012842617 -0.027406266 0.057289668 0.0086444468 -2.9829242 0 1553100 -2.9829242 -2.9829242 0.0011598262 -0.00045864859 0.0035496756 0.00038845169 -2.9829242 0 1553200 -2.9829242 -2.9829242 2.343356e-05 3.5521878e-05 2.5761656e-05 9.017145e-06 -2.9829242 0 1553300 -2.9829242 -2.9829242 -1.5658306e-05 -2.6919787e-05 -1.4026716e-05 -6.0284152e-06 -2.9829242 0 1553400 -2.9829242 -2.9829242 -1.9195163e-07 -6.1643966e-06 2.5581828e-06 3.0303589e-06 -2.9829242 0 1553500 -2.9829242 -2.9829242 2.3929463e-09 -3.1666616e-10 4.155046e-09 3.3404592e-09 -2.9829242 0 1553600 -2.9829242 -2.9829242 2.3935789e-10 -3.7030845e-10 7.5814826e-10 3.3023387e-10 -2.9829242 0 1553619 -2.9829242 -2.9829242 1.2683453e-10 1.3371408e-10 1.1252122e-10 1.3426828e-10 -2.9829242 0 Loop time of 11.255 on 1 procs for 1058 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98255209077 -2.98292424308 -2.98292424308 Force two-norm initial, final = 0.0440581 5.53002e-13 Force max component initial, final = 0.0422682 1.84149e-13 Final line search alpha, max atom move = 0.5 9.20744e-14 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 97.56 Neigh | 0.008302 | 0.008302 | 0.008302 | 0.0 | 0.07 Comm | 0.079338 | 0.079338 | 0.079338 | 0.0 | 0.70 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.186 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 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 : 1553619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553619 -2.9800827 -2.9800827 10.430121 1.3177051 -0.87984057 30.852498 -2.9800827 0 1553700 -2.9804386 -2.9804386 0.058937383 -0.83759074 0.57756377 0.43683912 -2.9804386 0 1553800 -2.9804458 -2.9804458 -0.0029911011 -0.49177659 0.31746178 0.16534151 -2.9804458 0 1553900 -2.9804474 -2.9804474 -0.058361505 -0.23182578 -0.011807478 0.068548741 -2.9804474 0 1554000 -2.9804479 -2.9804479 0.0085309982 0.0026986389 -0.015436944 0.0383313 -2.9804479 0 1554100 -2.980448 -2.980448 -0.0074639328 -0.010045659 -0.012985426 0.00063928587 -2.980448 0 1554200 -2.980448 -2.980448 -0.016843933 -0.0175315 -0.0087057287 -0.024294569 -2.980448 0 1554300 -2.980448 -2.980448 -0.000229644 -0.00016491377 0.0012222437 -0.0017462619 -2.980448 0 1554338 -2.980448 -2.980448 1.0491255e-05 1.2217562e-05 5.5008802e-06 1.3755324e-05 -2.980448 0 Loop time of 7.66309 on 1 procs for 719 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98008272357 -2.98044802133 -2.98044802133 Force two-norm initial, final = 0.0439314 5.37807e-08 Force max component initial, final = 0.0423447 1.88777e-08 Final line search alpha, max atom move = 0.5 9.43884e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3729 | 7.3729 | 7.3729 | 0.0 | 96.21 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 0.36 Comm | 0.058381 | 0.058381 | 0.058381 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.012885 | 0.012885 | 0.012885 | 0.0 | 0.17 Other | | 0.1908 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554338 -2.9778392 -2.9778392 9.7027307 0.27422896 -0.43855748 29.272521 -2.9778392 0 1554400 -2.9781499 -2.9781499 -1.5641882 -1.1320038 -2.6979715 -0.86258921 -2.9781499 0 1554500 -2.9781616 -2.9781616 -0.44002874 -0.54726345 -0.28271693 -0.49010584 -2.9781616 0 1554600 -2.9781629 -2.9781629 -0.043333195 0.020975172 0.13985576 -0.29083052 -2.9781629 0 1554700 -2.9781632 -2.9781632 0.076949023 -0.049913433 0.33481878 -0.054058281 -2.9781632 0 1554800 -2.9781633 -2.9781633 -0.0061895766 -0.0083524612 0.0040489308 -0.014265199 -2.9781633 0 1554900 -2.9781633 -2.9781633 -0.008331154 -0.013326999 -0.0029506334 -0.0087158297 -2.9781633 0 1555000 -2.9781633 -2.9781633 -0.0014466004 -0.00085104683 -0.002847894 -0.00064086033 -2.9781633 0 1555045 -2.9781633 -2.9781633 -1.4616301e-06 -2.4310632e-06 4.6954693e-07 -2.423374e-06 -2.9781633 0 Loop time of 8.20083 on 1 procs for 707 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97783924015 -2.97816330231 -2.97816330231 Force two-norm initial, final = 0.0416125 1.25322e-07 Force max component initial, final = 0.0402017 2.79632e-08 Final line search alpha, max atom move = 0.5 1.39816e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9818 | 7.9818 | 7.9818 | 0.0 | 97.33 Neigh | 0.004401 | 0.004401 | 0.004401 | 0.0 | 0.05 Comm | 0.053995 | 0.053995 | 0.053995 | 0.0 | 0.66 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.1596 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555045 -2.9758639 -2.9758639 8.7320535 -0.39464809 -0.18697278 26.777781 -2.9758639 0 1555100 -2.9761227 -2.9761227 -1.3879516 -1.7676764 -1.6960073 -0.70017101 -2.9761227 0 1555200 -2.9761319 -2.9761319 0.040072418 0.078459077 0.059617844 -0.017859669 -2.9761319 0 1555300 -2.976132 -2.976132 0.0067703804 -0.00059231852 0.017074958 0.0038285015 -2.976132 0 1555400 -2.976132 -2.976132 -0.0011784461 0.0045732916 -0.0050881117 -0.0030205182 -2.976132 0 1555500 -2.976132 -2.976132 2.9255464e-05 0.00035103281 -0.00021021132 -5.3055104e-05 -2.976132 0 1555600 -2.976132 -2.976132 3.9430183e-05 0.00013058305 -2.9230595e-05 1.6938091e-05 -2.976132 0 1555700 -2.976132 -2.976132 2.1826825e-06 4.1296164e-06 6.1145149e-07 1.8069795e-06 -2.976132 0 1555800 -2.976132 -2.976132 -6.9220506e-08 -8.5575709e-08 -2.5815532e-08 -9.6270277e-08 -2.976132 0 1555900 -2.976132 -2.976132 3.525444e-09 1.2478818e-08 2.5929472e-09 -4.4954327e-09 -2.976132 0 Loop time of 7.46124 on 1 procs for 855 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97586391509 -2.9761319893 -2.9761319893 Force two-norm initial, final = 0.0380367 1.96012e-11 Force max component initial, final = 0.0367984 1.71601e-11 Final line search alpha, max atom move = 1 1.71601e-11 Iterations, force evaluations = 855 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1973 | 7.1973 | 7.1973 | 0.0 | 96.46 Neigh | 0.0056412 | 0.0056412 | 0.0056412 | 0.0 | 0.08 Comm | 0.099056 | 0.099056 | 0.099056 | 0.0 | 1.33 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.1581 | | | 2.12 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: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555900 -2.9741627 -2.9741627 7.6113137 -0.74308281 -0.010577261 23.587601 -2.9741627 0 1556000 -2.9743681 -2.9743681 0.76692641 0.80872258 0.40963359 1.0824231 -2.9743681 0 1556100 -2.9743708 -2.9743708 -0.040923221 -0.12189205 0.12852839 -0.129406 -2.9743708 0 1556200 -2.9743716 -2.9743716 -0.0036131287 0.097545674 -0.061770875 -0.046614185 -2.9743716 0 1556300 -2.9743719 -2.9743719 0.00051867176 0.0010582815 0.00034253596 0.00015519781 -2.9743719 0 1556400 -2.9743719 -2.9743719 0.0003296052 0.00031721488 -0.0002698245 0.00094142523 -2.9743719 0 1556419 -2.9743719 -2.9743719 -2.5697464e-05 3.2605552e-05 -1.3412255e-05 -9.6285689e-05 -2.9743719 0 Loop time of 5.59043 on 1 procs for 519 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97416269776 -2.97437185566 -2.97437185566 Force two-norm initial, final = 0.0335079 1.80707e-07 Force max component initial, final = 0.0324334 1.32393e-07 Final line search alpha, max atom move = 0.5 6.61967e-08 Iterations, force evaluations = 519 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4183 | 5.4183 | 5.4183 | 0.0 | 96.92 Neigh | 0.0070527 | 0.0070527 | 0.0070527 | 0.0 | 0.13 Comm | 0.057779 | 0.057779 | 0.057779 | 0.0 | 1.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.1065 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556419 -2.9727238 -2.9727238 6.3908846 -1.0235583 0.016628149 20.179584 -2.9727238 0 1556500 -2.9728758 -2.9728758 -0.35485975 -0.062702818 -0.37211083 -0.62976559 -2.9728758 0 1556600 -2.9728777 -2.9728777 0.084388211 -0.14083909 0.16465978 0.22934394 -2.9728777 0 1556700 -2.9728783 -2.9728783 0.068956363 0.19843002 0.023122961 -0.014683892 -2.9728783 0 1556800 -2.9728786 -2.9728786 -0.023666103 -0.035632883 0.051941092 -0.087306519 -2.9728786 0 1556900 -2.9728786 -2.9728786 -8.9702587e-05 0.00036565477 -0.00040467259 -0.00023008995 -2.9728786 0 1557000 -2.9728786 -2.9728786 -4.5987702e-06 -4.0635036e-06 2.4690597e-05 -3.4423404e-05 -2.9728786 0 1557100 -2.9728786 -2.9728786 -4.6113426e-07 -3.5841174e-06 -4.4008817e-07 2.6408028e-06 -2.9728786 0 1557126 -2.9728786 -2.9728786 1.796595e-08 1.5600759e-08 3.7524625e-08 7.7246536e-10 -2.9728786 0 Loop time of 8.62534 on 1 procs for 707 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97272377067 -2.97287861082 -2.97287861082 Force two-norm initial, final = 0.0286847 9.91397e-10 Force max component initial, final = 0.027762 1.99521e-10 Final line search alpha, max atom move = 0.5 9.97604e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3665 | 8.3665 | 8.3665 | 0.0 | 97.00 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.25 Comm | 0.068726 | 0.068726 | 0.068726 | 0.0 | 0.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.01 Other | | 0.1673 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557126 -2.9715324 -2.9715324 5.2815923 -1.058439 0.052888606 16.850327 -2.9715324 0 1557200 -2.9716369 -2.9716369 -1.3203851 -1.4875368 -1.2969345 -1.1766841 -2.9716369 0 1557300 -2.9716411 -2.9716411 -0.29822891 0.072467553 -0.52059972 -0.44655457 -2.9716411 0 1557400 -2.9716414 -2.9716414 -0.0040064644 -0.036246764 0.07042372 -0.046196349 -2.9716414 0 1557500 -2.9716414 -2.9716414 0.043871378 0.069166465 0.01275343 0.049694237 -2.9716414 0 1557600 -2.9716414 -2.9716414 -0.011629515 0.012969278 -0.037626441 -0.010231381 -2.9716414 0 1557700 -2.9716414 -2.9716414 6.2795072e-05 0.0011416003 -0.00026951487 -0.00068370017 -2.9716414 0 1557800 -2.9716414 -2.9716414 0.00045200935 0.00055017652 0.00089032161 -8.4470074e-05 -2.9716414 0 1557832 -2.9716414 -2.9716414 8.0558273e-09 1.8924674e-06 -1.1923936e-06 -6.7590638e-07 -2.9716414 0 Loop time of 8.44666 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9715323672 -2.97164142196 -2.97164142196 Force two-norm initial, final = 0.0239621 4.21751e-08 Force max component initial, final = 0.0231926 1.20572e-08 Final line search alpha, max atom move = 0.5 6.02859e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2123 | 8.2123 | 8.2123 | 0.0 | 97.23 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 0.07 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 0.45 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Other | | 0.1894 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557832 -2.9705745 -2.9705745 4.1915091 -1.0553615 0.057211273 13.572678 -2.9705745 0 1557900 -2.9706457 -2.9706457 0.12064514 0.15833118 0.15228216 0.051322083 -2.9706457 0 1558000 -2.9706464 -2.9706464 -0.00074055016 -0.00023739373 -0.011197368 0.0092131111 -2.9706464 0 1558100 -2.9706464 -2.9706464 -4.9083018e-05 -0.00048799157 0.0012149292 -0.00087418669 -2.9706464 0 1558183 -2.9706464 -2.9706464 3.2450562e-05 2.154406e-05 2.9487949e-05 4.6319675e-05 -2.9706464 0 Loop time of 3.52593 on 1 procs for 351 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 = -2.97057451186 -2.97064638546 -2.97064638546 Force two-norm initial, final = 0.0193183 1.14216e-07 Force max component initial, final = 0.0186887 6.37795e-08 Final line search alpha, max atom move = 1 6.37795e-08 Iterations, force evaluations = 351 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4042 | 3.4042 | 3.4042 | 0.0 | 96.55 Neigh | 0.004679 | 0.004679 | 0.004679 | 0.0 | 0.13 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Other | | 0.09717 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558183 -2.9698391 -2.9698391 3.1575452 -0.96859307 0.033644361 10.407584 -2.9698391 0 1558200 -2.9698769 -2.9698769 -0.33423542 -0.38442214 -0.35859602 -0.25968812 -2.9698769 0 1558300 -2.969882 -2.969882 0.0068111895 0.0043587385 -0.013950642 0.030025472 -2.969882 0 1558400 -2.969882 -2.969882 0.00059727922 0.0034989395 0.0016199674 -0.0033270692 -2.969882 0 1558471 -2.969882 -2.969882 -0.00016732119 -0.00018066951 -0.00053447806 0.00021318399 -2.969882 0 Loop time of 2.78058 on 1 procs for 288 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 = -2.9698391003 -2.96988201031 -2.96988201031 Force two-norm initial, final = 0.0148314 9.56812e-07 Force max component initial, final = 0.0143353 7.36349e-07 Final line search alpha, max atom move = 1 7.36349e-07 Iterations, force evaluations = 288 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6934 | 2.6934 | 2.6934 | 0.0 | 96.86 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.13 Comm | 0.026895 | 0.026895 | 0.026895 | 0.0 | 0.97 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.05643 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558471 -2.9693141 -2.9693141 2.3436585 -0.51048396 0.081782885 7.4596765 -2.9693141 0 1558500 -2.9693344 -2.9693344 -0.047975799 -0.0064551226 -0.52067871 0.38320643 -2.9693344 0 1558600 -2.9693363 -2.9693363 0.00050400005 -0.010162373 0.0060786828 0.0055956903 -2.9693363 0 1558700 -2.9693363 -2.9693363 3.2249784e-05 0.0012516175 -0.0024283267 0.0012734585 -2.9693363 0 1558800 -2.9693363 -2.9693363 3.5025747e-05 0.00025949981 -0.00014098432 -1.3438248e-05 -2.9693363 0 1558826 -2.9693363 -2.9693363 -3.950675e-08 -2.0674282e-06 2.4659195e-06 -5.1701153e-07 -2.9693363 0 Loop time of 3.365 on 1 procs for 355 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96931406196 -2.96933633458 -2.96933633458 Force two-norm initial, final = 0.0106078 5.25176e-08 Force max component initial, final = 0.0102775 1.01914e-08 Final line search alpha, max atom move = 0.5 5.0957e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2714 | 3.2714 | 3.2714 | 0.0 | 97.22 Neigh | 0.003916 | 0.003916 | 0.003916 | 0.0 | 0.12 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 1.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.01 Other | | 0.05133 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51848 ave 51848 max 51848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51848 Ave neighs/atom = 446.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558826 -2.9689916 -2.9689916 1.3047217 -0.53123877 -0.015409922 4.4608137 -2.9689916 0 1558900 -2.9689996 -2.9689996 -0.22917723 -0.37112471 -0.26147101 -0.054935976 -2.9689996 0 1559000 -2.9689998 -2.9689998 -0.067219685 -0.062500465 -0.066758946 -0.072399645 -2.9689998 0 1559100 -2.9689998 -2.9689998 -0.0024507938 0.001792521 0.00016941195 -0.0093143144 -2.9689998 0 1559200 -2.9689999 -2.9689999 -0.0048306133 0.0045714773 0.0031286665 -0.022191984 -2.9689999 0 1559300 -2.9689999 -2.9689999 2.4923668e-05 4.2129813e-05 4.7805695e-05 -1.5164503e-05 -2.9689999 0 1559400 -2.9689999 -2.9689999 5.0897111e-05 6.5812557e-05 5.9628693e-05 2.7250082e-05 -2.9689999 0 1559420 -2.9689999 -2.9689999 -8.5652116e-06 -1.0685407e-05 -1.0681693e-05 -4.3285345e-06 -2.9689999 0 Loop time of 6.38696 on 1 procs for 594 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 = -2.96899155412 -2.9689998516 -2.9689998516 Force two-norm initial, final = 0.00637655 2.36126e-08 Force max component initial, final = 0.00614699 1.47263e-08 Final line search alpha, max atom move = 1 1.47263e-08 Iterations, force evaluations = 594 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2469 | 6.2469 | 6.2469 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036053 | 0.036053 | 0.036053 | 0.0 | 0.56 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.1031 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51792 ave 51792 max 51792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51792 Ave neighs/atom = 446.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559420 -2.9688691 -2.9688691 0.51699835 -0.1500416 0.0060119761 1.6950247 -2.9688691 0 1559500 -2.9688703 -2.9688703 0.025102579 0.081751614 0.025146111 -0.031589988 -2.9688703 0 1559600 -2.9688704 -2.9688704 0.00081595966 0.0040010037 0.0017741121 -0.0033272369 -2.9688704 0 1559700 -2.9688704 -2.9688704 -0.00035582048 0.002063806 0.0020874959 -0.0052187633 -2.9688704 0 1559775 -2.9688704 -2.9688704 -5.3406371e-08 -9.6739298e-07 4.1417683e-07 3.9299703e-07 -2.9688704 0 Loop time of 3.39727 on 1 procs for 355 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96886913767 -2.96887038471 -2.96887038471 Force two-norm initial, final = 0.00241801 3.88204e-08 Force max component initial, final = 0.002336 8.02781e-09 Final line search alpha, max atom move = 0.5 4.01391e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3147 | 3.3147 | 3.3147 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.50 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Other | | 0.06517 | | | 1.92 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: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559775 -2.9689413 -2.9689413 -0.23726691 0.13130288 0.028905477 -0.8720091 -2.9689413 0 1559800 -2.9689417 -2.9689417 -0.06600669 0.1054142 -0.078963921 -0.22447035 -2.9689417 0 1559900 -2.9689417 -2.9689417 8.0987334e-05 0.0023881538 -0.0083962977 0.0062511059 -2.9689417 0 1560000 -2.9689417 -2.9689417 -0.0009051436 -0.001291467 -0.0016398053 0.00021584151 -2.9689417 0 1560100 -2.9689417 -2.9689417 -4.7399629e-06 -0.00020199687 0.00015464254 3.3134443e-05 -2.9689417 0 1560128 -2.9689417 -2.9689417 -1.5909019e-05 -8.8404947e-06 -2.3384214e-05 -1.5502347e-05 -2.9689417 0 Loop time of 2.76053 on 1 procs for 353 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96894133331 -2.96894169388 -2.96894169388 Force two-norm initial, final = 0.00125696 5.53464e-08 Force max component initial, final = 0.00120181 3.22278e-08 Final line search alpha, max atom move = 0.5 1.61139e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6911 | 2.6911 | 2.6911 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Other | | 0.05146 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 1560128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560128 -2.9692111 -2.9692111 -1.1024201 0.37113969 -0.11520883 -3.5631912 -2.9692111 0 1560200 -2.9692165 -2.9692165 0.041795155 0.19682954 0.060534515 -0.13197859 -2.9692165 0 1560300 -2.9692166 -2.9692166 -0.0090521736 -0.030717456 0.0028173046 0.00074363025 -2.9692166 0 1560400 -2.9692166 -2.9692166 0.003875117 0.011644521 0.00064886742 -0.00066803775 -2.9692166 0 1560500 -2.9692166 -2.9692166 -5.8019943e-05 -6.2252285e-06 -2.9996513e-05 -0.00013783809 -2.9692166 0 1560600 -2.9692166 -2.9692166 1.1254438e-05 9.9246943e-06 1.269596e-05 1.114266e-05 -2.9692166 0 1560700 -2.9692166 -2.9692166 -2.7237423e-07 -4.4760861e-07 -4.8982056e-07 1.2030648e-07 -2.9692166 0 1560800 -2.9692166 -2.9692166 -7.6931371e-09 6.9142454e-08 5.3211787e-08 -1.4543365e-07 -2.9692166 0 1560885 -2.9692166 -2.9692166 -1.6543694e-09 5.7681369e-10 -9.3347628e-10 -4.6064455e-09 -2.9692166 0 Loop time of 7.87829 on 1 procs for 757 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96921106186 -2.96921660358 -2.96921660358 Force two-norm initial, final = 0.00508607 8.87553e-12 Force max component initial, final = 0.00491073 6.3485e-12 Final line search alpha, max atom move = 1 6.3485e-12 Iterations, force evaluations = 757 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.679 | 7.679 | 7.679 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067395 | 0.067395 | 0.067395 | 0.0 | 0.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.1309 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560885 -2.969683 -2.969683 -1.9400676 0.40506186 -0.034522673 -6.190742 -2.969683 0 1560900 -2.9696966 -2.9696966 -0.093603456 -0.13855887 -1.1555719 1.0133204 -2.9696966 0 1561000 -2.9696995 -2.9696995 -0.05131061 -0.30129387 -0.043140856 0.1905029 -2.9696995 0 1561100 -2.9696999 -2.9696999 -0.026136236 -0.06418985 -0.063691389 0.049472531 -2.9696999 0 1561200 -2.9696999 -2.9696999 -0.006671294 -0.0061610595 -0.016730062 0.00287724 -2.9696999 0 1561300 -2.9696999 -2.9696999 -0.005418271 -0.021370871 0.013692331 -0.0085762731 -2.9696999 0 1561400 -2.9696999 -2.9696999 -0.00036565094 -0.00072727472 -0.0047941743 0.0044244962 -2.9696999 0 1561500 -2.9696999 -2.9696999 0.00053449438 0.0026576038 -0.001298989 0.00024486835 -2.9696999 0 1561591 -2.9696999 -2.9696999 -6.1127524e-07 -1.4970717e-06 -1.2627571e-06 9.2600305e-07 -2.9696999 0 Loop time of 9.13885 on 1 procs for 706 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96968304083 -2.96969990996 -2.96969990996 Force two-norm initial, final = 0.00880151 1.44149e-07 Force max component initial, final = 0.00853116 2.40553e-08 Final line search alpha, max atom move = 0.5 1.20277e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8891 | 8.8891 | 8.8891 | 0.0 | 97.27 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.02 Comm | 0.06911 | 0.06911 | 0.06911 | 0.0 | 0.76 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.01 Other | | 0.1775 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561591 -2.9703648 -2.9703648 -2.6852889 0.67239992 -0.014448147 -8.7138183 -2.9703648 0 1561600 -2.9703917 -2.9703917 0.645704 0.8173291 1.0983296 0.021453294 -2.9703917 0 1561700 -2.9703989 -2.9703989 -0.048402225 -0.084868108 -0.059954686 -0.0003838811 -2.9703989 0 1561800 -2.9703989 -2.9703989 0.011192212 0.034455366 0.010612214 -0.011490943 -2.9703989 0 1561900 -2.970399 -2.970399 0.0010381187 -0.0058637834 0.0003066628 0.0086714767 -2.970399 0 1562000 -2.970399 -2.970399 -0.00038449813 -0.00025619297 0.00066806611 -0.0015653675 -2.970399 0 1562100 -2.970399 -2.970399 8.2275354e-05 -0.0001705639 4.7328015e-05 0.00037006194 -2.970399 0 1562200 -2.970399 -2.970399 -6.8732932e-05 -3.383608e-05 0.00012481346 -0.00029717617 -2.970399 0 1562300 -2.970399 -2.970399 -1.5974007e-06 -4.5681883e-05 8.6226781e-06 3.2267003e-05 -2.970399 0 1562307 -2.970399 -2.970399 3.003736e-06 3.5561537e-06 5.023235e-07 4.9527307e-06 -2.970399 0 Loop time of 7.41791 on 1 procs for 716 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97036480463 -2.97039895205 -2.97039895205 Force two-norm initial, final = 0.0124003 6.63734e-08 Force max component initial, final = 0.0120061 1.19884e-08 Final line search alpha, max atom move = 0.5 5.99422e-09 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1765 | 7.1765 | 7.1765 | 0.0 | 96.75 Neigh | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.02 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.44 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.01 Other | | 0.132 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 1562307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562307 -2.9712665 -2.9712665 -3.4892798 0.83686713 -0.066837311 -11.237869 -2.9712665 0 1562400 -2.9713239 -2.9713239 -0.18974644 -0.011250471 -0.24528746 -0.31270139 -2.9713239 0 1562500 -2.9713244 -2.9713244 0.03267813 0.047133946 -0.015591524 0.066491967 -2.9713244 0 1562600 -2.9713245 -2.9713245 -0.011203448 0.0016329334 -0.01481602 -0.020427259 -2.9713245 0 1562700 -2.9713245 -2.9713245 -0.0025506435 -0.0028604084 -0.0044565467 -0.00033497526 -2.9713245 0 1562800 -2.9713245 -2.9713245 0.00043592457 0.00025155131 0.0006986028 0.0003576196 -2.9713245 0 1562900 -2.9713245 -2.9713245 9.9556415e-06 -6.1335862e-05 3.516238e-05 5.6040407e-05 -2.9713245 0 1563000 -2.9713245 -2.9713245 -3.4019966e-06 4.0090578e-07 -7.6798581e-06 -2.9270375e-06 -2.9713245 0 1563011 -2.9713245 -2.9713245 -5.0950745e-07 -1.5521194e-06 1.6897913e-07 -1.4538205e-07 -2.9713245 0 Loop time of 5.81846 on 1 procs for 704 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97126654522 -2.97132445647 -2.97132445647 Force two-norm initial, final = 0.0159902 3.83359e-09 Force max component initial, final = 0.01548 2.13731e-09 Final line search alpha, max atom move = 0.5 1.06866e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6648 | 5.6648 | 5.6648 | 0.0 | 97.36 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.03 Comm | 0.035548 | 0.035548 | 0.035548 | 0.0 | 0.61 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.01 Other | | 0.1154 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 1563011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563011 -2.9724009 -2.9724009 -4.2646005 0.91409675 -0.0020869632 -13.705811 -2.9724009 0 1563100 -2.9724886 -2.9724886 -0.025617692 -0.068418047 0.055089722 -0.063524749 -2.9724886 0 1563200 -2.972489 -2.972489 -0.0035344276 -0.018882288 0.0070422198 0.0012367853 -2.972489 0 1563300 -2.972489 -2.972489 0.015669696 0.0098778581 0.026301891 0.010829339 -2.972489 0 1563400 -2.972489 -2.972489 0.00033837965 -1.5663584e-05 0.00066447433 0.00036632821 -2.972489 0 1563471 -2.972489 -2.972489 -0.00065236122 -0.00094228601 -0.00046905728 -0.00054574037 -2.972489 0 Loop time of 5.44294 on 1 procs for 460 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 = -2.97240087472 -2.97248901928 -2.97248901928 Force two-norm initial, final = 0.0194949 1.7831e-06 Force max component initial, final = 0.0188738 1.29705e-06 Final line search alpha, max atom move = 1 1.29705e-06 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2887 | 5.2887 | 5.2887 | 0.0 | 97.17 Neigh | 0.0042539 | 0.0042539 | 0.0042539 | 0.0 | 0.08 Comm | 0.053164 | 0.053164 | 0.053164 | 0.0 | 0.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Other | | 0.09615 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563471 -2.9737808 -2.9737808 -5.1369081 0.83282937 -0.04106682 -16.202487 -2.9737808 0 1563500 -2.9738958 -2.9738958 -0.61814357 -0.54998165 -1.1655636 -0.13888548 -2.9738958 0 1563600 -2.9739053 -2.9739053 -0.11086168 -0.018339388 -0.010141435 -0.30410421 -2.9739053 0 1563700 -2.9739061 -2.9739061 0.029045217 0.063652982 -0.019312103 0.042794773 -2.9739061 0 1563800 -2.9739061 -2.9739061 0.0089393087 0.0039659977 0.024719177 -0.0018672484 -2.9739061 0 1563900 -2.9739061 -2.9739061 -0.0035134637 -0.012058127 -0.0047641329 0.0062818683 -2.9739061 0 1564000 -2.9739061 -2.9739061 -1.2893983e-05 3.1002774e-06 -0.00011944265 7.7660427e-05 -2.9739061 0 1564100 -2.9739061 -2.9739061 -1.5385853e-06 -3.0006811e-06 -1.8134973e-06 1.9842255e-07 -2.9739061 0 1564176 -2.9739061 -2.9739061 1.8035942e-07 3.5892192e-07 -5.9694017e-08 2.4185036e-07 -2.9739061 0 Loop time of 8.311 on 1 procs for 705 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97378079262 -2.97390613799 -2.97390613799 Force two-norm initial, final = 0.0230259 6.30068e-10 Force max component initial, final = 0.0223035 4.93829e-10 Final line search alpha, max atom move = 0.5 2.46915e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0925 | 8.0925 | 8.0925 | 0.0 | 97.37 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.02 Comm | 0.055345 | 0.055345 | 0.055345 | 0.0 | 0.67 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.01 Other | | 0.1604 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 1564176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564176 -2.975419 -2.975419 -5.9511884 0.69528256 0.0070917284 -18.555939 -2.975419 0 1564200 -2.9755742 -2.9755742 -1.0735817 -2.2840015 -0.58004478 -0.35669893 -2.9755742 0 1564300 -2.9755873 -2.9755873 -0.019347805 0.026276363 -0.043198002 -0.041121775 -2.9755873 0 1564400 -2.9755873 -2.9755873 -0.006090851 -0.0072477386 -0.035744744 0.02471993 -2.9755873 0 1564500 -2.9755874 -2.9755874 0.0057265125 0.0026812179 0.015484708 -0.00098638824 -2.9755874 0 1564600 -2.9755874 -2.9755874 0.00062153123 0.0057891596 -0.0026206713 -0.0013038947 -2.9755874 0 1564700 -2.9755874 -2.9755874 -0.00018822104 -0.00058830774 0.00034328303 -0.0003196384 -2.9755874 0 1564800 -2.9755874 -2.9755874 -0.00016808894 8.2553085e-05 -0.00035353427 -0.00023328564 -2.9755874 0 1564882 -2.9755874 -2.9755874 -1.2914531e-08 3.6242073e-07 7.5502252e-08 -4.7666658e-07 -2.9755874 0 Loop time of 7.54379 on 1 procs for 706 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97541900299 -2.97558735343 -2.97558735343 Force two-norm initial, final = 0.026361 3.76422e-08 Force max component initial, final = 0.0255318 8.48248e-09 Final line search alpha, max atom move = 0.5 4.24124e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3519 | 7.3519 | 7.3519 | 0.0 | 97.46 Neigh | 0.0041981 | 0.0041981 | 0.0041981 | 0.0 | 0.06 Comm | 0.049207 | 0.049207 | 0.049207 | 0.0 | 0.65 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.1375 | | | 1.82 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: 51980 ave 51980 max 51980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51980 Ave neighs/atom = 448.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564882 -2.977322 -2.977322 -6.75856 0.41222347 0.049390631 -20.737294 -2.977322 0 1564900 -2.9775006 -2.9775006 1.2594863 0.71117633 0.15649268 2.91079 -2.9775006 0 1565000 -2.9775364 -2.9775364 -0.14029049 -0.15678935 0.28049318 -0.54457531 -2.9775364 0 1565100 -2.9775374 -2.9775374 0.088097161 0.13743427 0.15805316 -0.031195953 -2.9775374 0 1565200 -2.9775374 -2.9775374 0.0032813692 -0.0077941863 0.03525552 -0.017617226 -2.9775374 0 1565300 -2.9775374 -2.9775374 0.016817751 0.016629534 0.037266106 -0.0034423865 -2.9775374 0 1565400 -2.9775374 -2.9775374 0.0035828363 0.0061186943 0.0028880524 0.0017417622 -2.9775374 0 1565500 -2.9775374 -2.9775374 0.0008357025 0.00026809648 0.0017436548 0.00049535618 -2.9775374 0 1565595 -2.9775374 -2.9775374 1.557184e-05 6.7356746e-05 1.0626754e-05 -3.1267979e-05 -2.9775374 0 Loop time of 7.67261 on 1 procs for 713 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97732195581 -2.97753744717 -2.97753744717 Force two-norm initial, final = 0.0294543 1.15067e-07 Force max component initial, final = 0.0285187 9.25711e-08 Final line search alpha, max atom move = 0.5 4.62855e-08 Iterations, force evaluations = 713 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4806 | 7.4806 | 7.4806 | 0.0 | 97.50 Neigh | 0.0038462 | 0.0038462 | 0.0038462 | 0.0 | 0.05 Comm | 0.052007 | 0.052007 | 0.052007 | 0.0 | 0.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.01 Other | | 0.1352 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565595 -2.9794829 -2.9794829 -7.5304618 -0.081507119 0.26416412 -22.774042 -2.9794829 0 1565600 -2.9796574 -2.9796574 2.6922228 4.3728203 5.29327 -1.5894219 -2.9796574 0 1565700 -2.9797442 -2.9797442 -0.77019203 -1.2844964 -0.085402602 -0.94067713 -2.9797442 0 1565800 -2.9797461 -2.9797461 -0.034071861 -0.012557461 -0.061958328 -0.027699793 -2.9797461 0 1565900 -2.9797462 -2.9797462 -0.0024495787 0.022286407 -0.094105124 0.064469981 -2.9797462 0 1566000 -2.9797462 -2.9797462 -0.0090246836 0.001018191 -0.017143298 -0.010948944 -2.9797462 0 1566100 -2.9797462 -2.9797462 0.0035435745 0.0014355092 0.0054729993 0.0037222151 -2.9797462 0 1566200 -2.9797462 -2.9797462 -0.0070535452 -0.0049641556 -0.0097104426 -0.0064860374 -2.9797462 0 1566300 -2.9797462 -2.9797462 -5.4304383e-06 -9.7521191e-06 -3.7124787e-06 -2.8267172e-06 -2.9797462 0 1566301 -2.9797462 -2.9797462 -5.4304383e-06 -9.7521191e-06 -3.7124787e-06 -2.8267172e-06 -2.9797462 0 Loop time of 8.97659 on 1 procs for 706 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97948291654 -2.97974618692 -2.97974618692 Force two-norm initial, final = 0.032339 4.24158e-07 Force max component initial, final = 0.0313019 8.93609e-08 Final line search alpha, max atom move = 0.5 4.46804e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7112 | 8.7112 | 8.7112 | 0.0 | 97.04 Neigh | 0.0038502 | 0.0038502 | 0.0038502 | 0.0 | 0.04 Comm | 0.060833 | 0.060833 | 0.060833 | 0.0 | 0.68 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.01 Other | | 0.1996 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566301 -2.9818685 -2.9818685 -8.0571421 -0.78472021 0.50876845 -23.895475 -2.9818685 0 1566400 -2.9821594 -2.9821594 0.098276633 -0.48262081 0.39947673 0.37797398 -2.9821594 0 1566500 -2.9821645 -2.9821645 0.06477076 0.22288599 -0.31569358 0.28711987 -2.9821645 0 1566600 -2.982167 -2.982167 0.052902487 -0.17255721 0.090232225 0.24103244 -2.982167 0 1566700 -2.9821686 -2.9821686 0.07635491 0.045074705 0.10476755 0.079222479 -2.9821686 0 1566800 -2.9821687 -2.9821687 -0.032791404 -0.040988899 -0.032865516 -0.024519798 -2.9821687 0 1566900 -2.9821687 -2.9821687 0.005918052 0.0080467809 0.0043704359 0.0053369394 -2.9821687 0 1567000 -2.9821687 -2.9821687 -0.0043221134 -0.00093005788 -0.0077643771 -0.0042719053 -2.9821687 0 1567044 -2.9821687 -2.9821687 -0.00012531772 -0.00033298067 0.00011642424 -0.00015939674 -2.9821687 0 Loop time of 7.33576 on 1 procs for 743 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98186850121 -2.98216870188 -2.98216870188 Force two-norm initial, final = 0.0339832 6.38816e-07 Force max component initial, final = 0.032823 4.57041e-07 Final line search alpha, max atom move = 0.5 2.2852e-07 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0947 | 7.0947 | 7.0947 | 0.0 | 96.71 Neigh | 0.006423 | 0.006423 | 0.006423 | 0.0 | 0.09 Comm | 0.055758 | 0.055758 | 0.055758 | 0.0 | 0.76 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.01 Other | | 0.1778 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567044 -2.9843902 -2.9843902 -8.2792499 -1.6620822 0.99425735 -24.169925 -2.9843902 0 1567100 -2.9846794 -2.9846794 0.1655694 1.7173059 -1.0771931 -0.14340451 -2.9846794 0 1567200 -2.9847012 -2.9847012 0.19165909 0.8142047 -0.55661452 0.3173871 -2.9847012 0 1567300 -2.9847043 -2.9847043 0.078617153 -0.10163219 0.079737206 0.25774644 -2.9847043 0 1567400 -2.9847045 -2.9847045 -0.0028122998 -0.082671779 -0.068089496 0.14232438 -2.9847045 0 1567500 -2.9847046 -2.9847046 0.018848002 0.017101161 0.041085078 -0.0016422325 -2.9847046 0 1567600 -2.9847046 -2.9847046 0.00026425464 0.00076043508 -3.3403222e-05 6.5732071e-05 -2.9847046 0 1567700 -2.9847046 -2.9847046 2.9281302e-06 3.118404e-07 6.0270439e-07 7.8698459e-06 -2.9847046 0 1567760 -2.9847046 -2.9847046 6.916669e-09 1.2551838e-08 -9.084187e-09 1.7282356e-08 -2.9847046 0 Loop time of 8.3929 on 1 procs for 716 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98439015884 -2.98470455838 -2.98470455838 Force two-norm initial, final = 0.0344723 8.05184e-10 Force max component initial, final = 0.0331788 1.55582e-10 Final line search alpha, max atom move = 0.5 7.77908e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1081 | 8.1081 | 8.1081 | 0.0 | 96.61 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.22 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.45 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.01 Other | | 0.2277 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567760 -2.9868862 -2.9868862 -8.0461874 -2.8148552 1.6398944 -22.963602 -2.9868862 0 1567800 -2.9871637 -2.9871637 -0.50060157 -1.3105283 -0.11126306 -0.08001341 -2.9871637 0 1567900 -2.9871756 -2.9871756 0.2292097 0.3385267 0.54936669 -0.20026428 -2.9871756 0 1568000 -2.9871758 -2.9871758 -0.02935418 -0.0029538207 -0.034330445 -0.050778274 -2.9871758 0 1568100 -2.9871759 -2.9871759 0.028077113 0.087967909 -0.015602284 0.011865713 -2.9871759 0 1568200 -2.9871759 -2.9871759 -0.0046437694 -0.00054945459 -0.0073786115 -0.0060032421 -2.9871759 0 1568300 -2.9871759 -2.9871759 -0.0021882317 -0.00045029092 -0.0098901456 0.0037757413 -2.9871759 0 1568400 -2.9871759 -2.9871759 0.002262039 0.0010385936 0.003482759 0.0022647645 -2.9871759 0 1568500 -2.9871759 -2.9871759 -0.00010153111 0.00020065507 0.00036260699 -0.00086785538 -2.9871759 0 1568600 -2.9871759 -2.9871759 -7.2504713e-06 -7.1175872e-06 -2.8693639e-05 1.4059812e-05 -2.9871759 0 1568700 -2.9871759 -2.9871759 -4.8008698e-06 -2.2093116e-06 -7.7495066e-07 -1.1418347e-05 -2.9871759 0 1568800 -2.9871759 -2.9871759 -1.1717513e-06 -1.4162062e-06 -2.3205284e-06 2.2148079e-07 -2.9871759 0 1568821 -2.9871759 -2.9871759 4.7574738e-10 2.1485595e-08 4.2331811e-08 -6.2390164e-08 -2.9871759 0 Loop time of 9.29447 on 1 procs for 1061 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98688623809 -2.98717590391 -2.98717590391 Force two-norm initial, final = 0.0329799 1.94346e-10 Force max component initial, final = 0.0315031 8.56011e-11 Final line search alpha, max atom move = 0.5 4.28006e-11 Iterations, force evaluations = 1061 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0454 | 9.0454 | 9.0454 | 0.0 | 97.32 Neigh | 0.013774 | 0.013774 | 0.013774 | 0.0 | 0.15 Comm | 0.05395 | 0.05395 | 0.05395 | 0.0 | 0.58 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.1798 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568821 -2.9891096 -2.9891096 -7.0376704 -4.0833354 2.6805363 -19.710212 -2.9891096 0 1568900 -2.9893091 -2.9893091 -0.83979644 -1.1302079 0.15902148 -1.5482029 -2.9893091 0 1569000 -2.9893219 -2.9893219 0.11613859 -0.4236933 0.17150848 0.6006006 -2.9893219 0 1569100 -2.9893239 -2.9893239 0.073668118 0.24751249 -0.077763856 0.051255719 -2.9893239 0 1569200 -2.9893245 -2.9893245 -0.06379285 -0.075247405 -0.012331352 -0.10379979 -2.9893245 0 1569300 -2.9893245 -2.9893245 -0.0099333231 -0.050979953 -0.0028089536 0.023988937 -2.9893245 0 1569400 -2.9893245 -2.9893245 -0.0086397005 -0.012853185 -0.016483085 0.0034171691 -2.9893245 0 1569500 -2.9893246 -2.9893246 -0.0001238842 0.0004306536 -0.00032485485 -0.00047745135 -2.9893246 0 1569536 -2.9893246 -2.9893246 1.5436861e-06 3.7472903e-05 -4.4131478e-05 1.1289634e-05 -2.9893246 0 Loop time of 8.20598 on 1 procs for 715 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98910960877 -2.98932455007 -2.98932455007 Force two-norm initial, final = 0.028854 1.2664e-07 Force max component initial, final = 0.0270241 6.04716e-08 Final line search alpha, max atom move = 0.5 3.02358e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9767 | 7.9767 | 7.9767 | 0.0 | 97.21 Neigh | 0.0074611 | 0.0074611 | 0.0074611 | 0.0 | 0.09 Comm | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.46 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.016534 | 0.016534 | 0.016534 | 0.0 | 0.20 Other | | 0.1671 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569536 -2.9907541 -2.9907541 -5.3618793 -5.3467684 3.7619508 -14.50082 -2.9907541 0 1569600 -2.9908639 -2.9908639 -0.98385602 -1.5717497 -0.26785736 -1.111961 -2.9908639 0 1569700 -2.9908657 -2.9908657 0.039232622 0.094519219 0.15507448 -0.13189583 -2.9908657 0 1569800 -2.9908658 -2.9908658 -0.0030146083 0.084932375 -0.10109624 0.0071200444 -2.9908658 0 1569900 -2.9908659 -2.9908659 -0.02383128 -0.023636267 -0.021333973 -0.026523598 -2.9908659 0 1570000 -2.9908659 -2.9908659 0.0022473724 0.004172055 0.00043356589 0.0021364962 -2.9908659 0 1570100 -2.9908659 -2.9908659 -0.00013210535 -0.00064706026 0.0003114295 -6.0685278e-05 -2.9908659 0 1570200 -2.9908659 -2.9908659 -1.0866992e-05 6.1931897e-05 -5.4794586e-05 -3.9738288e-05 -2.9908659 0 1570243 -2.9908659 -2.9908659 1.4182048e-07 -3.63081e-07 8.8036663e-07 -9.1824181e-08 -2.9908659 0 Loop time of 6.48813 on 1 procs for 707 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99075411079 -2.99086585632 -2.99086585632 Force two-norm initial, final = 0.0224916 2.86701e-08 Force max component initial, final = 0.0198721 6.31465e-09 Final line search alpha, max atom move = 0.5 3.15733e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3036 | 6.3036 | 6.3036 | 0.0 | 97.16 Neigh | 0.0068123 | 0.0068123 | 0.0068123 | 0.0 | 0.10 Comm | 0.036261 | 0.036261 | 0.036261 | 0.0 | 0.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1406 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570243 -2.9915839 -2.9915839 -2.8309545 -6.3982943 5.1179537 -7.2125227 -2.9915839 0 1570300 -2.9916112 -2.9916112 -0.030483916 0.52256028 -0.42640198 -0.18761005 -2.9916112 0 1570400 -2.9916121 -2.9916121 0.002351464 0.069728998 -0.050861067 -0.011813539 -2.9916121 0 1570500 -2.9916121 -2.9916121 0.0024706366 0.020174914 -0.014826509 0.0020635042 -2.9916121 0 1570600 -2.9916121 -2.9916121 -0.00015268354 -0.00079933587 0.001926151 -0.0015848657 -2.9916121 0 1570700 -2.9916121 -2.9916121 5.9874372e-06 1.002637e-05 6.2415275e-06 1.6944139e-06 -2.9916121 0 1570738 -2.9916121 -2.9916121 4.0033647e-06 4.2159855e-06 3.1711428e-06 4.6229658e-06 -2.9916121 0 Loop time of 4.90791 on 1 procs for 495 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99158390991 -2.99161207252 -2.99161207252 Force two-norm initial, final = 0.0152049 1.01064e-08 Force max component initial, final = 0.00988082 6.33353e-09 Final line search alpha, max atom move = 1 6.33353e-09 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7887 | 4.7887 | 4.7887 | 0.0 | 97.57 Neigh | 0.0035601 | 0.0035601 | 0.0035601 | 0.0 | 0.07 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.01 Other | | 0.08998 | | | 1.83 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: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570738 -2.9915685 -2.9915685 0.15431057 -6.1085324 6.1471373 0.42432683 -2.9915685 0 1570800 -2.9915708 -2.9915708 -0.011442819 -0.016408225 -0.019762149 0.0018419153 -2.9915708 0 1570900 -2.9915708 -2.9915708 0.0030193262 0.0061276141 0.0074027338 -0.0044723692 -2.9915708 0 1571000 -2.9915708 -2.9915708 0.00014816371 -0.00043093487 -0.00016520076 0.0010406268 -2.9915708 0 1571100 -2.9915708 -2.9915708 -0.00038989851 -0.0004242611 -0.00072096357 -2.4470851e-05 -2.9915708 0 1571200 -2.9915708 -2.9915708 5.222271e-05 0.00012213027 -0.00044056023 0.00047509809 -2.9915708 0 1571300 -2.9915708 -2.9915708 0.00013730193 0.00013670938 8.5610774e-05 0.00018958564 -2.9915708 0 1571400 -2.9915708 -2.9915708 3.1983117e-05 7.9628082e-05 3.8576587e-05 -2.2255318e-05 -2.9915708 0 1571444 -2.9915708 -2.9915708 4.2666712e-09 -4.479052e-07 2.6509027e-07 1.9561495e-07 -2.9915708 0 Loop time of 7.44904 on 1 procs for 706 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99156847733 -2.99157083843 -2.99157083843 Force two-norm initial, final = 0.0118856 2.34533e-08 Force max component initial, final = 0.00841989 7.55723e-09 Final line search alpha, max atom move = 0.5 3.77862e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1964 | 7.1964 | 7.1964 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 0.49 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.01 Other | | 0.2155 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571444 -2.9917048 -2.9917048 -0.47802107 -0.085231689 -0.065204684 -1.2836268 -2.9917048 0 1571500 -2.9917056 -2.9917056 0.09149799 0.09591486 0.1256731 0.052906016 -2.9917056 0 1571600 -2.9917056 -2.9917056 0.033915253 0.039645792 0.048443 0.013656968 -2.9917056 0 1571700 -2.9917056 -2.9917056 0.0086465691 0.011829643 0.012284432 0.0018256317 -2.9917056 0 1571800 -2.9917056 -2.9917056 -0.0017171601 0.00021804069 -0.001122585 -0.004246936 -2.9917056 0 1571802 -2.9917056 -2.9917056 -0.00023453742 -0.00068087844 -0.00058183143 0.0005590976 -2.9917056 0 Loop time of 3.2919 on 1 procs for 358 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 = -2.99170479047 -2.99170564046 -2.99170564046 Force two-norm initial, final = 0.0018361 2.16437e-06 Force max component initial, final = 0.00175823 9.32596e-07 Final line search alpha, max atom move = 1 9.32596e-07 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2 | 3.2 | 3.2 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 0.59 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Other | | 0.07205 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571802 -2.991082 -2.991082 2.3874469 -5.4925199 6.5855891 6.0692715 -2.991082 0 1571900 -2.9911012 -2.9911012 0.031288344 0.191224 -0.1655418 0.068182835 -2.9911012 0 1572000 -2.9911014 -2.9911014 -0.026432507 -0.0076376519 -0.050412786 -0.021247084 -2.9911014 0 1572100 -2.9911015 -2.9911015 0.0018508318 0.019707026 -0.0072604244 -0.0068941064 -2.9911015 0 1572200 -2.9911015 -2.9911015 -0.0002746236 0.0010507362 0.0018877291 -0.0037623361 -2.9911015 0 1572300 -2.9911015 -2.9911015 0.00040440313 0.00049720377 0.00048994167 0.00022606394 -2.9911015 0 1572400 -2.9911015 -2.9911015 0.0002316961 0.000249886 -0.00019897192 0.00064417422 -2.9911015 0 1572500 -2.9911015 -2.9911015 -7.0916711e-05 -0.00014748622 -5.6120376e-05 -9.1435347e-06 -2.9911015 0 1572518 -2.9911015 -2.9911015 2.2047495e-06 3.7852749e-06 6.1311814e-06 -3.302208e-06 -2.9911015 0 Loop time of 7.42498 on 1 procs for 716 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99108198401 -2.99110145152 -2.99110145152 Force two-norm initial, final = 0.014581 2.4878e-08 Force max component initial, final = 0.00902028 8.39707e-09 Final line search alpha, max atom move = 0.5 4.19853e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2337 | 7.2337 | 7.2337 | 0.0 | 97.42 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.03 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 0.65 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.01 Other | | 0.1392 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 1572518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572518 -2.9901321 -2.9901321 3.8470104 -4.7511759 6.4803485 9.8118587 -2.9901321 0 1572600 -2.9901752 -2.9901752 0.38983776 0.18650461 0.78297583 0.20003286 -2.9901752 0 1572700 -2.990176 -2.990176 -0.0034753774 0.078486111 -0.1087961 0.019883857 -2.990176 0 1572800 -2.9901761 -2.9901761 0.0044303896 -0.00017254145 0.0074041861 0.0060595242 -2.9901761 0 1572900 -2.9901761 -2.9901761 0.0011304613 0.0015398794 0.0011888088 0.00066269558 -2.9901761 0 1573000 -2.9901761 -2.9901761 0.00045176637 0.00065395408 0.00042291617 0.00027842885 -2.9901761 0 1573020 -2.9901761 -2.9901761 6.351669e-05 0.00014562548 0.00050172862 -0.00045680402 -2.9901761 0 Loop time of 4.86568 on 1 procs for 502 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 = -2.99013206679 -2.99017605581 -2.99017605581 Force two-norm initial, final = 0.0177589 9.56676e-07 Force max component initial, final = 0.0134411 6.87337e-07 Final line search alpha, max atom move = 1 6.87337e-07 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7231 | 4.7231 | 4.7231 | 0.0 | 97.07 Neigh | 0.0063095 | 0.0063095 | 0.0063095 | 0.0 | 0.13 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 0.55 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Other | | 0.109 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573020 -2.9891099 -2.9891099 4.0901583 -4.0198094 5.8112678 10.479016 -2.9891099 0 1573100 -2.9891592 -2.9891592 -0.4405393 -0.082265104 -0.98533468 -0.25401812 -2.9891592 0 1573200 -2.9891612 -2.9891612 -0.3506651 -0.36872674 -0.18337325 -0.49989529 -2.9891612 0 1573300 -2.9891614 -2.9891614 -0.020214295 -0.021925485 -0.040113323 0.0013959232 -2.9891614 0 1573400 -2.9891614 -2.9891614 -0.0033209234 -0.0033075703 -0.0032012536 -0.0034539463 -2.9891614 0 1573500 -2.9891614 -2.9891614 0.00022687073 -0.0023001208 0.0035220383 -0.00054130521 -2.9891614 0 1573600 -2.9891614 -2.9891614 0.00078155313 0.0015563664 -0.00078625597 0.0015745489 -2.9891614 0 1573700 -2.9891614 -2.9891614 -0.00034033003 -0.00026475691 -0.00021694928 -0.00053928391 -2.9891614 0 1573726 -2.9891614 -2.9891614 -1.9357108e-08 8.3442244e-07 -5.5825053e-07 -3.3424324e-07 -2.9891614 0 Loop time of 8.67942 on 1 procs for 706 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98910990651 -2.98916139405 -2.98916139405 Force two-norm initial, final = 0.0177854 3.55421e-08 Force max component initial, final = 0.014358 8.26503e-09 Final line search alpha, max atom move = 0.5 4.13251e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.457 | 8.457 | 8.457 | 0.0 | 97.44 Neigh | 0.0043359 | 0.0043359 | 0.0043359 | 0.0 | 0.05 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.45 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.1781 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573726 -2.9881729 -2.9881729 3.6549283 -3.1643693 4.5010196 9.6281346 -2.9881729 0 1573800 -2.9882152 -2.9882152 -0.29657995 -0.28431775 -0.46342398 -0.14199812 -2.9882152 0 1573900 -2.9882167 -2.9882167 -0.038582453 -0.03217577 -0.095957334 0.012385744 -2.9882167 0 1574000 -2.9882168 -2.9882168 0.00085928723 -0.0099347924 -0.00027755388 0.012790208 -2.9882168 0 1574100 -2.9882168 -2.9882168 0.00071101314 0.00049672564 0.0039995229 -0.0023632092 -2.9882168 0 1574200 -2.9882168 -2.9882168 -0.0016900888 0.006828454 -0.0017341659 -0.010164555 -2.9882168 0 1574300 -2.9882168 -2.9882168 -2.0874908e-05 -1.579328e-05 -1.044762e-05 -3.6383824e-05 -2.9882168 0 1574400 -2.9882168 -2.9882168 -1.3280058e-06 -1.4663279e-06 -6.9686259e-07 -1.8208268e-06 -2.9882168 0 1574432 -2.9882168 -2.9882168 -1.6359699e-10 -9.5447467e-09 6.623934e-09 2.4300218e-09 -2.9882168 0 Loop time of 7.57028 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98817293146 -2.98821677954 -2.98821677954 Force two-norm initial, final = 0.0156558 4.23203e-10 Force max component initial, final = 0.0131952 1.14859e-10 Final line search alpha, max atom move = 0.5 5.74293e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3326 | 7.3326 | 7.3326 | 0.0 | 96.86 Neigh | 0.0045528 | 0.0045528 | 0.0045528 | 0.0 | 0.06 Comm | 0.070135 | 0.070135 | 0.070135 | 0.0 | 0.93 Output | 0.015888 | 0.015888 | 0.015888 | 0.0 | 0.21 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.1463 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574432 -2.9874109 -2.9874109 3.0031575 -2.3124503 3.4032687 7.918654 -2.9874109 0 1574500 -2.98744 -2.98744 0.012874072 -0.055934425 -0.042001863 0.1365585 -2.98744 0 1574600 -2.9874405 -2.9874405 -0.024108775 -0.015362788 -0.035122955 -0.021840583 -2.9874405 0 1574700 -2.9874405 -2.9874405 -0.00086722912 0.020191989 -0.021918242 -0.00087543349 -2.9874405 0 1574800 -2.9874405 -2.9874405 0.0010871665 0.0013974963 0.0027754494 -0.00091144608 -2.9874405 0 1574900 -2.9874405 -2.9874405 5.8583601e-05 3.2099544e-05 5.8883161e-05 8.4768098e-05 -2.9874405 0 1575000 -2.9874405 -2.9874405 3.2696145e-05 7.2151238e-05 -4.7533486e-05 7.3470682e-05 -2.9874405 0 1575100 -2.9874405 -2.9874405 -3.7209068e-06 1.1156127e-06 -1.563139e-05 3.3530567e-06 -2.9874405 0 1575148 -2.9874405 -2.9874405 -8.5023091e-07 -8.9414586e-07 -5.390486e-08 -1.602642e-06 -2.9874405 0 Loop time of 5.73866 on 1 procs for 716 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9874108845 -2.98744046182 -2.98744046182 Force two-norm initial, final = 0.0126126 6.45957e-09 Force max component initial, final = 0.0108547 2.19679e-09 Final line search alpha, max atom move = 0.5 1.09839e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5043 | 5.5043 | 5.5043 | 0.0 | 95.92 Neigh | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.30 Comm | 0.084226 | 0.084226 | 0.084226 | 0.0 | 1.47 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.01 Other | | 0.1317 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575148 -2.9868749 -2.9868749 2.1993806 -1.3680041 2.3065101 5.6596357 -2.9868749 0 1575200 -2.9868894 -2.9868894 0.050320934 -0.01852122 -0.29980009 0.46928412 -2.9868894 0 1575300 -2.9868899 -2.9868899 0.020573668 0.0060384847 0.027781795 0.027900724 -2.9868899 0 1575400 -2.9868899 -2.9868899 0.0046954678 0.00740665 0.0039202572 0.0027594962 -2.9868899 0 1575500 -2.9868899 -2.9868899 -2.6367488e-05 3.5408819e-05 2.140329e-06 -0.00011665161 -2.9868899 0 1575507 -2.9868899 -2.9868899 -4.3779621e-06 -6.2572825e-06 5.3046857e-06 -1.2181289e-05 -2.9868899 0 Loop time of 3.9146 on 1 procs for 359 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98687485089 -2.98688991841 -2.98688991841 Force two-norm initial, final = 0.00885733 2.86159e-07 Force max component initial, final = 0.00775945 5.51015e-08 Final line search alpha, max atom move = 0.5 2.75507e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7945 | 3.7945 | 3.7945 | 0.0 | 96.93 Neigh | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.04 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 0.49 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Other | | 0.09876 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 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 : 1575507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575507 -2.9865884 -2.9865884 1.1086574 -0.89085861 1.1972885 3.0195421 -2.9865884 0 1575600 -2.9865927 -2.9865927 0.047436295 0.15474275 -0.08708318 0.074649314 -2.9865927 0 1575700 -2.9865928 -2.9865928 -0.0014835761 -0.0023611315 0.054707509 -0.056797106 -2.9865928 0 1575800 -2.9865928 -2.9865928 -0.0049788691 -0.01085428 -0.0049930438 0.00091071682 -2.9865928 0 1575900 -2.9865928 -2.9865928 0.0036218144 -0.0053768778 -0.010825486 0.027067807 -2.9865928 0 1576000 -2.9865928 -2.9865928 0.00037530215 0.0018012873 -0.0022058992 0.0015305183 -2.9865928 0 1576100 -2.9865928 -2.9865928 0.00015735292 0.0013861577 -0.00048137866 -0.00043272025 -2.9865928 0 1576200 -2.9865928 -2.9865928 7.651613e-05 0.00024097561 0.00022697299 -0.00023840021 -2.9865928 0 1576213 -2.9865928 -2.9865928 3.3665689e-07 -9.5466629e-07 1.1266673e-06 8.3796969e-07 -2.9865928 0 Loop time of 7.43588 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9865884487 -2.98659283447 -2.98659283447 Force two-norm initial, final = 0.00476326 2.45438e-07 Force max component initial, final = 0.00414039 4.76902e-08 Final line search alpha, max atom move = 0.5 2.38451e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2394 | 7.2394 | 7.2394 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057617 | 0.057617 | 0.057617 | 0.0 | 0.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.01 Other | | 0.1379 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576213 -2.9865603 -2.9865603 0.060784409 -0.2240484 0.10420805 0.30219357 -2.9865603 0 1576300 -2.9865604 -2.9865604 0.00078128057 0.00084177795 0.00084165402 0.00066040974 -2.9865604 0 1576400 -2.9865604 -2.9865604 3.5144704e-05 1.8817808e-05 2.100805e-05 6.5608255e-05 -2.9865604 0 1576500 -2.9865604 -2.9865604 2.6552147e-07 6.5696961e-08 1.3131579e-07 5.9955165e-07 -2.9865604 0 1576504 -2.9865604 -2.9865604 2.3160754e-07 2.8852124e-07 2.679746e-07 1.3832676e-07 -2.9865604 0 Loop time of 2.26144 on 1 procs for 291 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 = -2.98656031465 -2.98656037003 -2.98656037003 Force two-norm initial, final = 0.000552167 5.7539e-10 Force max component initial, final = 0.000414395 3.95651e-10 Final line search alpha, max atom move = 1 3.95651e-10 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1795 | 2.1795 | 2.1795 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 0.69 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.06583 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576504 -2.9867931 -2.9867931 -0.86299391 0.58982147 -0.89019183 -2.2886114 -2.9867931 0 1576600 -2.9867956 -2.9867956 0.0090896286 0.074958143 -0.079275964 0.031586706 -2.9867956 0 1576700 -2.9867956 -2.9867956 -0.00019464179 0.0038558209 -0.0027445412 -0.0016952051 -2.9867956 0 1576800 -2.9867956 -2.9867956 -0.00026420128 -0.0004481065 -0.0013030688 0.0009585715 -2.9867956 0 1576900 -2.9867956 -2.9867956 5.1125677e-05 3.5534963e-05 2.6776305e-05 9.1065764e-05 -2.9867956 0 1576902 -2.9867956 -2.9867956 -2.4779183e-05 4.1824716e-05 6.4081862e-06 -0.00012257045 -2.9867956 0 Loop time of 3.80433 on 1 procs for 398 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98679307038 -2.98679561326 -2.98679561326 Force two-norm initial, final = 0.00357065 2.22378e-07 Force max component initial, final = 0.00313836 1.68082e-07 Final line search alpha, max atom move = 0.5 8.40409e-08 Iterations, force evaluations = 398 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.691 | 3.691 | 3.691 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.01 Other | | 0.09182 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576902 -2.9872782 -2.9872782 -1.7261856 1.4505997 -1.8960161 -4.7331403 -2.9872782 0 1577000 -2.9872894 -2.9872894 -0.025416666 0.03822771 -0.077446389 -0.037031319 -2.9872894 0 1577100 -2.9872894 -2.9872894 0.004671601 0.0025436511 0.0073075789 0.004163573 -2.9872894 0 1577200 -2.9872894 -2.9872894 -0.0001006192 -0.00023965488 -0.00015342502 9.1222303e-05 -2.9872894 0 1577262 -2.9872894 -2.9872894 8.2493096e-07 1.8756633e-05 -2.4577417e-05 8.2955769e-06 -2.9872894 0 Loop time of 3.96347 on 1 procs for 360 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98727824195 -2.98728943987 -2.98728943987 Force two-norm initial, final = 0.00749219 6.93994e-08 Force max component initial, final = 0.00649018 3.36981e-08 Final line search alpha, max atom move = 0.5 1.68491e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8621 | 3.8621 | 3.8621 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 0.79 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Other | | 0.06977 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577262 -2.9879952 -2.9879952 -2.7330851 1.8331489 -2.9444518 -7.0879525 -2.9879952 0 1577300 -2.988018 -2.988018 -0.26099983 -0.52437003 -0.23901611 -0.019613347 -2.988018 0 1577400 -2.98802 -2.98802 -0.013227295 -0.047089823 0.00056484322 0.0068430957 -2.98802 0 1577500 -2.98802 -2.98802 0.0075919997 0.01074836 0.0049983952 0.0070292437 -2.98802 0 1577600 -2.98802 -2.98802 -0.0031432899 -0.0015569822 -0.0024055148 -0.0054673728 -2.98802 0 1577700 -2.98802 -2.98802 -0.0012663708 -0.0012017936 -0.00099416445 -0.0016031543 -2.98802 0 1577800 -2.98802 -2.98802 -0.00013549455 -0.00021809061 -0.00026217746 7.3784412e-05 -2.98802 0 1577900 -2.98802 -2.98802 7.5978946e-06 -1.6081539e-06 3.9096207e-06 2.0492217e-05 -2.98802 0 1577966 -2.98802 -2.98802 -1.1953532e-06 -2.8488491e-06 -2.3422742e-06 1.6050638e-06 -2.98802 0 Loop time of 7.84347 on 1 procs for 704 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98799522935 -2.98802000924 -2.98802000924 Force two-norm initial, final = 0.0111433 9.21091e-09 Force max component initial, final = 0.00971809 3.90506e-09 Final line search alpha, max atom move = 0.5 1.95253e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5816 | 7.5816 | 7.5816 | 0.0 | 96.66 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.02 Comm | 0.036355 | 0.036355 | 0.036355 | 0.0 | 0.46 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.013109 | 0.013109 | 0.013109 | 0.0 | 0.17 Other | | 0.2104 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 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 : 1577966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577966 -2.9889005 -2.9889005 -3.257646 2.6875594 -3.855014 -8.6054835 -2.9889005 0 1578000 -2.9889358 -2.9889358 0.12951775 0.51918499 -0.42931424 0.29868249 -2.9889358 0 1578100 -2.9889389 -2.9889389 -0.10349114 -0.2082939 -0.065924908 -0.036254623 -2.9889389 0 1578200 -2.9889389 -2.9889389 -0.012017221 0.029934856 -0.013102675 -0.052883845 -2.9889389 0 1578300 -2.9889389 -2.9889389 0.0001328129 -0.00065724081 0.0004720312 0.00058364831 -2.9889389 0 1578344 -2.9889389 -2.9889389 -6.4835836e-06 -5.9692093e-05 2.5130725e-05 1.5110617e-05 -2.9889389 0 Loop time of 4.35138 on 1 procs for 378 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98890051189 -2.98893888995 -2.98893888995 Force two-norm initial, final = 0.013845 4.48356e-07 Force max component initial, final = 0.0117967 1.1428e-07 Final line search alpha, max atom move = 0.5 5.71398e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2059 | 4.2059 | 4.2059 | 0.0 | 96.66 Neigh | 0.002564 | 0.002564 | 0.002564 | 0.0 | 0.06 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 0.46 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.01 Other | | 0.1223 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 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 : 1578344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578344 -2.9899123 -2.9899123 -3.5782053 3.4753357 -4.7631596 -9.4467921 -2.9899123 0 1578400 -2.9899588 -2.9899588 -0.37936732 0.315114 -0.90004951 -0.55316644 -2.9899588 0 1578500 -2.9899596 -2.9899596 0.033579175 0.016202628 0.022015247 0.06251965 -2.9899596 0 1578600 -2.9899596 -2.9899596 0.003667929 0.0069409961 -0.0085858967 0.012648688 -2.9899596 0 1578700 -2.9899596 -2.9899596 -0.0010382214 -0.0038003324 -0.00019629974 0.00088196792 -2.9899596 0 1578800 -2.9899596 -2.9899596 0.00045859976 0.0010802926 0.0010484283 -0.00075292164 -2.9899596 0 1578900 -2.9899596 -2.9899596 0.00086790817 0.0013197757 0.0011309181 0.00015303077 -2.9899596 0 1579000 -2.9899596 -2.9899596 0.00019289823 0.00017647309 0.00020876848 0.00019345313 -2.9899596 0 1579050 -2.9899596 -2.9899596 -2.7546711e-08 -1.1220299e-06 1.0932434e-06 -5.3853657e-08 -2.9899596 0 Loop time of 9.67494 on 1 procs for 706 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98991233883 -2.98995960384 -2.98995960384 Force two-norm initial, final = 0.0156972 1.54287e-08 Force max component initial, final = 0.0129474 4.16155e-09 Final line search alpha, max atom move = 0.5 2.08078e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3965 | 9.3965 | 9.3965 | 0.0 | 97.12 Neigh | 0.01429 | 0.01429 | 0.01429 | 0.0 | 0.15 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 0.54 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.01 Other | | 0.2106 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579050 -2.9908943 -2.9908943 -3.5539794 4.2486919 -5.5570695 -9.3535605 -2.9908943 0 1579100 -2.9909372 -2.9909372 0.75690141 1.0408503 0.49453166 0.73532228 -2.9909372 0 1579200 -2.990939 -2.990939 -0.014808959 -0.035874858 -0.035957628 0.027405609 -2.990939 0 1579300 -2.9909391 -2.9909391 -0.00087505781 -0.0026281209 0.0032744087 -0.0032714612 -2.9909391 0 1579400 -2.9909391 -2.9909391 0.0013135724 0.00021104249 0.0020735789 0.0016560959 -2.9909391 0 1579436 -2.9909391 -2.9909391 -3.6544956e-05 -4.0168181e-05 -7.6556129e-05 7.0894433e-06 -2.9909391 0 Loop time of 3.79762 on 1 procs for 386 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99089427623 -2.99093905633 -2.99093905633 Force two-norm initial, final = 0.0163891 4.73403e-07 Force max component initial, final = 0.0128168 1.11906e-07 Final line search alpha, max atom move = 0.5 5.59531e-08 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6772 | 3.6772 | 3.6772 | 0.0 | 96.83 Neigh | 0.0065157 | 0.0065157 | 0.0065157 | 0.0 | 0.17 Comm | 0.04863 | 0.04863 | 0.04863 | 0.0 | 1.28 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.06474 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579436 -2.9916368 -2.9916368 -2.5555949 5.1213226 -6.118936 -6.6691714 -2.9916368 0 1579500 -2.9916614 -2.9916614 -0.023389673 0.084024575 -0.081561754 -0.072631839 -2.9916614 0 1579600 -2.991662 -2.991662 0.040867528 0.04803933 0.071355149 0.0032081035 -2.991662 0 1579700 -2.991662 -2.991662 0.0069562606 0.0056889409 -0.019442061 0.034621902 -2.991662 0 1579800 -2.991662 -2.991662 -0.003011307 -0.0027041689 -0.0031823585 -0.0031473936 -2.991662 0 1579900 -2.991662 -2.991662 0.0005135049 0.0013044442 0.00096290963 -0.00072683914 -2.991662 0 1580000 -2.991662 -2.991662 0.00063457635 0.00025923659 0.00049109871 0.0011533937 -2.991662 0 1580100 -2.991662 -2.991662 -4.4690483e-06 -1.1473065e-05 -7.2843363e-06 5.3502559e-06 -2.991662 0 1580200 -2.991662 -2.991662 -3.7056003e-07 6.855852e-07 -6.3009707e-07 -1.1671682e-06 -2.991662 0 1580300 -2.991662 -2.991662 -2.8082865e-07 -1.295572e-07 -4.4066067e-07 -2.7226809e-07 -2.991662 0 1580355 -2.991662 -2.991662 -2.8550061e-08 -5.7196572e-08 -9.466804e-09 -1.8986806e-08 -2.991662 0 Loop time of 8.32819 on 1 procs for 919 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99163681297 -2.9916620073 -2.9916620073 Force two-norm initial, final = 0.0144865 1.27095e-10 Force max component initial, final = 0.00913651 7.83251e-11 Final line search alpha, max atom move = 0.5 3.91625e-11 Iterations, force evaluations = 919 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0158 | 8.0158 | 8.0158 | 0.0 | 96.25 Neigh | 0.017851 | 0.017851 | 0.017851 | 0.0 | 0.21 Comm | 0.062195 | 0.062195 | 0.062195 | 0.0 | 0.75 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.231 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580355 -2.9918558 -2.9918558 -0.69396673 6.0025037 -6.2430462 -1.8413577 -2.9918558 0 1580400 -2.9918598 -2.9918598 0.10951022 0.2900786 -0.072064968 0.11051704 -2.9918598 0 1580500 -2.9918599 -2.9918599 0.0023754879 0.0044702976 0.0009356286 0.0017205374 -2.9918599 0 1580600 -2.9918599 -2.9918599 6.5682218e-06 4.9493107e-06 5.5386909e-06 9.2166637e-06 -2.9918599 0 1580700 -2.9918599 -2.9918599 1.7416962e-06 -7.3776645e-07 4.1499762e-06 1.8128789e-06 -2.9918599 0 1580708 -2.9918599 -2.9918599 -1.8369604e-07 -6.5835812e-07 4.0915237e-07 -3.0188237e-07 -2.9918599 0 Loop time of 3.92562 on 1 procs for 353 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99185580601 -2.99185985771 -2.99185985771 Force two-norm initial, final = 0.0121499 2.4995e-09 Force max component initial, final = 0.00855145 9.01501e-10 Final line search alpha, max atom move = 0.5 4.50751e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8203 | 3.8203 | 3.8203 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Other | | 0.08683 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580708 -2.991285 -2.991285 2.047762 6.4883778 -5.8405929 5.4955011 -2.991285 0 1580800 -2.9913017 -2.9913017 -0.068839287 -0.053938828 0.0013764194 -0.15395545 -2.9913017 0 1580900 -2.9913019 -2.9913019 0.0083053073 0.012905533 0.015122929 -0.0031125395 -2.9913019 0 1581000 -2.9913019 -2.9913019 0.0035126333 0.0027649803 -0.00084192399 0.0086148435 -2.9913019 0 1581100 -2.9913019 -2.9913019 -0.001353988 -0.0014518331 -0.0021251311 -0.00048499989 -2.9913019 0 1581137 -2.9913019 -2.9913019 -3.7732869e-05 -1.9230454e-05 -6.6511356e-05 -2.7456796e-05 -2.9913019 0 Loop time of 4.57758 on 1 procs for 429 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 = -2.99128495015 -2.99130194404 -2.99130194404 Force two-norm initial, final = 0.0142961 1.15357e-07 Force max component initial, final = 0.00888714 9.11361e-08 Final line search alpha, max atom move = 1 9.11361e-08 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4374 | 4.4374 | 4.4374 | 0.0 | 96.94 Neigh | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.05 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 0.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Other | | 0.1063 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581137 -2.9898265 -2.9898265 5.2852019 6.4446546 -4.8769725 14.287924 -2.9898265 0 1581200 -2.9899184 -2.9899184 -0.16233055 -0.13865738 -0.10643518 -0.24189909 -2.9899184 0 1581300 -2.9899201 -2.9899201 -0.2117974 -0.25836528 -0.043544802 -0.33348212 -2.9899201 0 1581400 -2.989921 -2.989921 -0.21148263 -0.28013778 -0.066397272 -0.28791283 -2.989921 0 1581500 -2.9899219 -2.9899219 0.098918376 0.061610033 0.20916918 0.025975914 -2.9899219 0 1581600 -2.9899225 -2.9899225 0.044871957 0.05447367 0.051927868 0.028214335 -2.9899225 0 1581700 -2.9899225 -2.9899225 0.0097784143 0.027567132 -0.0019383969 0.0037065078 -2.9899225 0 1581800 -2.9899225 -2.9899225 0.0010866752 0.0024467691 -0.0004395777 0.0012528342 -2.9899225 0 1581841 -2.9899225 -2.9899225 1.6762123e-05 7.5002518e-05 -2.6859087e-05 2.1429377e-06 -2.9899225 0 Loop time of 8.25554 on 1 procs for 704 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98982646387 -2.98992253954 -2.98992253954 Force two-norm initial, final = 0.0231832 2.48044e-07 Force max component initial, final = 0.0195724 1.02758e-07 Final line search alpha, max atom move = 0.5 5.13792e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0316 | 8.0316 | 8.0316 | 0.0 | 97.29 Neigh | 0.0064809 | 0.0064809 | 0.0064809 | 0.0 | 0.08 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.47 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.01 Other | | 0.1777 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581841 -2.9876507 -2.9876507 8.2507285 5.5877138 -3.6531001 22.817572 -2.9876507 0 1581900 -2.9878693 -2.9878693 0.082785126 -0.055055676 0.31798517 -0.01457412 -2.9878693 0 1582000 -2.9878724 -2.9878724 -0.11042106 -0.1971018 0.062543479 -0.19670486 -2.9878724 0 1582100 -2.9878724 -2.9878724 0.00039267677 0.00084393406 0.00076310141 -0.00042900516 -2.9878724 0 1582194 -2.9878724 -2.9878724 3.6911157e-05 -5.6267018e-05 7.3593695e-07 0.00016626455 -2.9878724 0 Loop time of 2.73967 on 1 procs for 353 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98765065345 -2.98787244043 -2.98787244043 Force two-norm initial, final = 0.0337427 2.7781e-07 Force max component initial, final = 0.0312657 2.27795e-07 Final line search alpha, max atom move = 0.5 1.13897e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6475 | 2.6475 | 2.6475 | 0.0 | 96.63 Neigh | 0.0054228 | 0.0054228 | 0.0054228 | 0.0 | 0.20 Comm | 0.03476 | 0.03476 | 0.03476 | 0.0 | 1.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Other | | 0.05154 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582194 -2.9851002 -2.9851002 9.9544593 4.1673166 -2.4931977 28.189259 -2.9851002 0 1582200 -2.9853242 -2.9853242 -0.68084113 0.82132839 -0.90539332 -1.9584585 -2.9853242 0 1582300 -2.9854284 -2.9854284 0.15674943 0.26163554 0.04481075 0.16380199 -2.9854284 0 1582400 -2.9854285 -2.9854285 -0.0080980561 -0.0061863285 -0.009465639 -0.0086422007 -2.9854285 0 1582500 -2.9854285 -2.9854285 -1.4627342e-05 0.00025562817 -0.00015144066 -0.00014806954 -2.9854285 0 1582547 -2.9854285 -2.9854285 1.8351533e-06 2.5459513e-07 4.6500527e-06 6.0081223e-07 -2.9854285 0 Loop time of 3.32845 on 1 procs for 353 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98510021872 -2.98542854939 -2.98542854939 Force two-norm initial, final = 0.0406915 3.34436e-08 Force max component initial, final = 0.0386437 8.22294e-09 Final line search alpha, max atom move = 0.5 4.11147e-09 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1992 | 3.1992 | 3.1992 | 0.0 | 96.12 Neigh | 0.031406 | 0.031406 | 0.031406 | 0.0 | 0.94 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.58 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.01 Other | | 0.07799 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582547 -2.9824923 -2.9824923 10.762212 2.8042704 -1.5222012 31.004568 -2.9824923 0 1582600 -2.9828582 -2.9828582 0.68931219 0.6691294 1.0803293 0.31847788 -2.9828582 0 1582700 -2.9828668 -2.9828668 -0.16689087 -0.0195291 -0.24497308 -0.23617042 -2.9828668 0 1582800 -2.9828681 -2.9828681 -0.27411684 -0.21925437 -0.26225317 -0.34084298 -2.9828681 0 1582900 -2.9828684 -2.9828684 0.0063461307 -0.0067363653 -0.040738049 0.066512806 -2.9828684 0 1583000 -2.9828684 -2.9828684 -0.0022462739 -0.0034895471 -0.0011799596 -0.002069315 -2.9828684 0 1583100 -2.9828684 -2.9828684 0.0027336934 0.0021876709 0.0041488006 0.0018646085 -2.9828684 0 1583200 -2.9828684 -2.9828684 -4.1652511e-05 -6.1974618e-06 -0.00010695784 -1.180223e-05 -2.9828684 0 1583251 -2.9828684 -2.9828684 2.1929454e-07 1.6103983e-06 -1.051529e-06 9.9014321e-08 -2.9828684 0 Loop time of 6.66162 on 1 procs for 704 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98249229094 -2.98286841592 -2.98286841592 Force two-norm initial, final = 0.0443252 3.8239e-09 Force max component initial, final = 0.0425272 2.21052e-09 Final line search alpha, max atom move = 0.5 1.10526e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4151 | 6.4151 | 6.4151 | 0.0 | 96.30 Neigh | 0.0090389 | 0.0090389 | 0.0090389 | 0.0 | 0.14 Comm | 0.053583 | 0.053583 | 0.053583 | 0.0 | 0.80 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.1829 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 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 : 1583251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583251 -2.9800203 -2.9800203 10.457738 1.3152178 -0.88745892 30.945455 -2.9800203 0 1583300 -2.9803743 -2.9803743 0.1263447 0.91911387 0.16968565 -0.70976541 -2.9803743 0 1583400 -2.9803848 -2.9803848 -0.27062179 -0.57111421 -0.10688609 -0.13386508 -2.9803848 0 1583500 -2.9803863 -2.9803863 0.23456912 0.20274287 0.05854019 0.4424243 -2.9803863 0 1583600 -2.980387 -2.980387 0.046568399 -0.027195759 -0.0015621616 0.16846312 -2.980387 0 1583700 -2.9803874 -2.9803874 -0.0045399163 -0.0046852145 -0.0031476094 -0.005786925 -2.9803874 0 1583800 -2.9803874 -2.9803874 -6.8227369e-05 -0.00017110711 -0.00012932891 9.5753907e-05 -2.9803874 0 1583900 -2.9803874 -2.9803874 1.3072397e-05 1.5246513e-05 3.6316038e-06 2.0339073e-05 -2.9803874 0 1583957 -2.9803874 -2.9803874 1.0304073e-10 -8.9883204e-09 5.6116649e-09 3.6857778e-09 -2.9803874 0 Loop time of 7.97587 on 1 procs for 706 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98002029017 -2.9803873746 -2.9803873746 Force two-norm initial, final = 0.0440629 2.75118e-10 Force max component initial, final = 0.0424728 4.94418e-11 Final line search alpha, max atom move = 0.5 2.47209e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7794 | 7.7794 | 7.7794 | 0.0 | 97.54 Neigh | 0.012822 | 0.012822 | 0.012822 | 0.0 | 0.16 Comm | 0.046302 | 0.046302 | 0.046302 | 0.0 | 0.58 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.01 Other | | 0.1363 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583957 -2.9777778 -2.9777778 9.7823049 0.34201384 -0.32927451 29.334175 -2.9777778 0 1584000 -2.9780773 -2.9780773 -0.43177428 1.147804 -1.218576 -1.2245508 -2.9780773 0 1584100 -2.9781008 -2.9781008 -0.13075347 0.24974292 -0.38376356 -0.25823976 -2.9781008 0 1584200 -2.9781025 -2.9781025 0.067072168 0.18529405 0.0096766273 0.006245826 -2.9781025 0 1584300 -2.9781027 -2.9781027 0.036602805 0.098131365 0.077027869 -0.065350819 -2.9781027 0 1584400 -2.9781027 -2.9781027 -0.0044946087 0.0067609472 -0.01820027 -0.0020445032 -2.9781027 0 1584500 -2.9781027 -2.9781027 0.0016349073 0.0012603637 0.0015937219 0.0020506364 -2.9781027 0 1584600 -2.9781027 -2.9781027 -7.3567956e-05 4.9044475e-07 0.0001131818 -0.00033437612 -2.9781027 0 1584667 -2.9781027 -2.9781027 -6.6015961e-08 -4.9569356e-07 -1.1407934e-07 4.1172501e-07 -2.9781027 0 Loop time of 7.22145 on 1 procs for 710 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97777775359 -2.97810270396 -2.97810270396 Force two-norm initial, final = 0.0416969 4.36141e-08 Force max component initial, final = 0.040287 1.02638e-08 Final line search alpha, max atom move = 0.5 5.13192e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9507 | 6.9507 | 6.9507 | 0.0 | 96.25 Neigh | 0.0061247 | 0.0061247 | 0.0061247 | 0.0 | 0.08 Comm | 0.081259 | 0.081259 | 0.081259 | 0.0 | 1.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.1824 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584667 -2.9758063 -2.9758063 8.6887038 -0.46205284 -0.21478495 26.742949 -2.9758063 0 1584700 -2.9760584 -2.9760584 0.36053736 -1.2968399 1.3028463 1.0756057 -2.9760584 0 1584800 -2.9760737 -2.9760737 -0.10701109 -0.1152512 -0.076905447 -0.12887663 -2.9760737 0 1584900 -2.9760738 -2.9760738 0.004747517 -0.0046668561 0.0066314617 0.012277946 -2.9760738 0 1585000 -2.9760738 -2.9760738 -0.00067138386 0.0021381031 -0.0053079124 0.0011556577 -2.9760738 0 1585100 -2.9760738 -2.9760738 0.00020287784 0.00018371402 0.000183066 0.00024185349 -2.9760738 0 1585116 -2.9760738 -2.9760738 -6.5368608e-05 -6.8743723e-05 -6.9301401e-05 -5.8060701e-05 -2.9760738 0 Loop time of 4.11726 on 1 procs for 449 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 = -2.9758063168 -2.97607383494 -2.97607383494 Force two-norm initial, final = 0.0379902 1.86248e-07 Force max component initial, final = 0.0367513 9.52862e-08 Final line search alpha, max atom move = 1 9.52862e-08 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.004 | 4.004 | 4.004 | 0.0 | 97.25 Neigh | 0.007421 | 0.007421 | 0.007421 | 0.0 | 0.18 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.92 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.01 Other | | 0.06721 | | | 1.63 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: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 1585116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585116 -2.9741085 -2.9741085 7.5816499 -0.74352606 -0.069248108 23.557724 -2.9741085 0 1585200 -2.9743134 -2.9743134 -0.88006724 0.1336443 -0.84500315 -1.9288429 -2.9743134 0 1585300 -2.9743169 -2.9743169 0.043414732 0.15678423 -0.14534509 0.11880506 -2.9743169 0 1585400 -2.974317 -2.974317 -0.013915606 -0.015587422 0.02097266 -0.047132058 -2.974317 0 1585500 -2.974317 -2.974317 -0.021542111 -0.03405214 -0.0087298825 -0.021844311 -2.974317 0 1585600 -2.9743171 -2.9743171 -0.012690243 -0.0029257881 -0.033230094 -0.0019148474 -2.9743171 0 1585700 -2.9743171 -2.9743171 0.013076125 0.011209349 0.0067176261 0.0213014 -2.9743171 0 1585800 -2.9743171 -2.9743171 0.00070449321 0.004105482 -0.0023891487 0.00039714634 -2.9743171 0 1585900 -2.9743171 -2.9743171 -0.0011143006 -0.0022683959 -0.00087102206 -0.0002034839 -2.9743171 0 1585985 -2.9743171 -2.9743171 -0.00056459632 -0.00080657208 -0.0008726457 -1.4571169e-05 -2.9743171 0 Loop time of 10.3615 on 1 procs for 869 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 = -2.97410848289 -2.97431705618 -2.97431705618 Force two-norm initial, final = 0.0334653 1.6542e-06 Force max component initial, final = 0.0323929 1.20049e-06 Final line search alpha, max atom move = 1 1.20049e-06 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 97.48 Neigh | 0.0083933 | 0.0083933 | 0.0083933 | 0.0 | 0.08 Comm | 0.095404 | 0.095404 | 0.095404 | 0.0 | 0.92 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.01 Other | | 0.1563 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585985 -2.9726732 -2.9726732 6.3769442 -1.0220007 0.008064648 20.144768 -2.9726732 0 1586000 -2.9728064 -2.9728064 3.1148308 2.0183969 1.7195199 5.6065757 -2.9728064 0 1586100 -2.9728264 -2.9728264 0.059923718 -0.065551626 0.018000893 0.22732189 -2.9728264 0 1586200 -2.9728271 -2.9728271 -0.055234452 -0.072773736 -0.21193952 0.1190099 -2.9728271 0 1586300 -2.9728274 -2.9728274 -0.18145902 -0.15640937 -0.23384919 -0.1541185 -2.9728274 0 1586400 -2.9728275 -2.9728275 -0.00031890838 0.0006816465 0.001290606 -0.0029289776 -2.9728275 0 1586500 -2.9728275 -2.9728275 -0.0053543024 -0.0048899791 -0.0059477742 -0.005225154 -2.9728275 0 1586600 -2.9728275 -2.9728275 -3.3005319e-06 -1.1803713e-05 -5.9106826e-06 7.8128004e-06 -2.9728275 0 1586691 -2.9728275 -2.9728275 1.9406089e-10 -2.4233921e-08 3.7201041e-08 -1.2384938e-08 -2.9728275 0 Loop time of 6.60774 on 1 procs for 706 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97267319052 -2.97282746879 -2.97282746879 Force two-norm initial, final = 0.0286349 3.41308e-10 Force max component initial, final = 0.0277146 7.17791e-11 Final line search alpha, max atom move = 0.5 3.58896e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3823 | 6.3823 | 6.3823 | 0.0 | 96.59 Neigh | 0.0071137 | 0.0071137 | 0.0071137 | 0.0 | 0.11 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 0.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.01 Other | | 0.1737 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586691 -2.9714854 -2.9714854 5.2676496 -1.0551695 0.04634081 16.811777 -2.9714854 0 1586700 -2.9715708 -2.9715708 0.31990008 5.3643608 -4.1753502 -0.22931042 -2.9715708 0 1586800 -2.9715918 -2.9715918 0.63278657 0.35889204 1.0109545 0.52851317 -2.9715918 0 1586900 -2.9715938 -2.9715938 0.061807234 -0.021342033 0.039736625 0.16702711 -2.9715938 0 1587000 -2.9715939 -2.9715939 -0.0046158397 -0.02654142 -0.012785316 0.025479217 -2.9715939 0 1587100 -2.9715939 -2.9715939 -0.0037113902 -0.0097395646 0.00037878886 -0.0017733949 -2.9715939 0 1587200 -2.9715939 -2.9715939 -0.0001899533 -0.00092989836 -0.00041572495 0.00077576342 -2.9715939 0 1587300 -2.9715939 -2.9715939 -5.2838552e-05 -6.6704734e-05 -7.7821832e-05 -1.3989092e-05 -2.9715939 0 1587398 -2.9715939 -2.9715939 2.6204872e-07 3.5972137e-07 2.0115038e-07 2.2527441e-07 -2.9715939 0 Loop time of 6.61752 on 1 procs for 707 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9714853884 -2.97159393643 -2.97159393643 Force two-norm initial, final = 0.023907 1.59973e-08 Force max component initial, final = 0.0231399 3.85544e-09 Final line search alpha, max atom move = 0.5 1.92772e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4044 | 6.4044 | 6.4044 | 0.0 | 96.78 Neigh | 0.0066128 | 0.0066128 | 0.0066128 | 0.0 | 0.10 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.57 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.01 Other | | 0.1675 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587398 -2.9705309 -2.9705309 4.2143079 -0.97601452 0.059760747 13.559177 -2.9705309 0 1587400 -2.9705356 -2.9705356 0.38790389 1.5526973 1.4499253 -1.838911 -2.9705356 0 1587500 -2.9706019 -2.9706019 0.045323523 -0.032247608 0.3313403 -0.16312212 -2.9706019 0 1587600 -2.9706023 -2.9706023 -0.035422678 -0.038197845 -0.03054192 -0.037528269 -2.9706023 0 1587700 -2.9706024 -2.9706024 -0.0039700398 0.0031097601 -0.060060515 0.045040635 -2.9706024 0 1587800 -2.9706024 -2.9706024 0.0051319182 0.0026876343 0.0067668284 0.0059412921 -2.9706024 0 1587900 -2.9706024 -2.9706024 -0.0009035856 -0.0010647031 -0.000802315 -0.00084373872 -2.9706024 0 1588000 -2.9706024 -2.9706024 4.0525875e-05 0.00011455481 0.00013099243 -0.00012396961 -2.9706024 0 1588100 -2.9706024 -2.9706024 1.5537169e-07 5.8896429e-07 7.5072031e-07 -8.7356953e-07 -2.9706024 0 1588200 -2.9706024 -2.9706024 -5.9788628e-08 1.6891665e-08 -1.1495864e-07 -8.1298912e-08 -2.9706024 0 1588300 -2.9706024 -2.9706024 -7.0289857e-08 -1.5016278e-07 -4.3101367e-08 -1.7605424e-08 -2.9706024 0 1588303 -2.9706024 -2.9706024 7.1653157e-09 1.0274612e-08 1.0370952e-08 8.503826e-10 -2.9706024 0 Loop time of 8.76815 on 1 procs for 905 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 = -2.97053088416 -2.97060237436 -2.97060237436 Force two-norm initial, final = 0.0192896 2.7413e-11 Force max component initial, final = 0.0186704 1.42845e-11 Final line search alpha, max atom move = 1 1.42845e-11 Iterations, force evaluations = 905 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.549 | 8.549 | 8.549 | 0.0 | 97.50 Neigh | 0.004236 | 0.004236 | 0.004236 | 0.0 | 0.05 Comm | 0.047204 | 0.047204 | 0.047204 | 0.0 | 0.54 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.1665 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588303 -2.9697982 -2.9697982 3.1815825 -0.92473385 0.092498366 10.376983 -2.9697982 0 1588400 -2.9698408 -2.9698408 0.004081738 -0.026927136 -0.072663263 0.11183561 -2.9698408 0 1588500 -2.9698409 -2.9698409 0.0096090667 0.0091712394 0.009571306 0.010084655 -2.9698409 0 1588600 -2.9698409 -2.9698409 0.0028199924 0.0024999028 0.0073814174 -0.001421343 -2.9698409 0 1588657 -2.9698409 -2.9698409 1.2129317e-05 0.00017970441 -3.9036691e-05 -0.00010427977 -2.9698409 0 Loop time of 3.22421 on 1 procs for 354 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96979824305 -2.96984090535 -2.96984090535 Force two-norm initial, final = 0.0147832 3.35165e-07 Force max component initial, final = 0.0142933 2.47595e-07 Final line search alpha, max atom move = 0.5 1.23797e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1289 | 3.1289 | 3.1289 | 0.0 | 97.04 Neigh | 0.0042963 | 0.0042963 | 0.0042963 | 0.0 | 0.13 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 1.08 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Other | | 0.05568 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588657 -2.9692765 -2.9692765 2.2768586 -0.55951121 -0.020717122 7.4108042 -2.9692765 0 1588700 -2.9692975 -2.9692975 -0.084859497 -0.13313868 0.11772778 -0.23916759 -2.9692975 0 1588800 -2.9692984 -2.9692984 0.0013757842 -0.0035979384 0.0028096325 0.0049156584 -2.9692984 0 1588900 -2.9692985 -2.9692985 -0.0008576348 0.00013850366 -0.0014240818 -0.0012873262 -2.9692985 0 1589000 -2.9692985 -2.9692985 3.5152942e-05 2.9155463e-05 5.7629855e-05 1.8673509e-05 -2.9692985 0 1589012 -2.9692985 -2.9692985 -4.9483409e-08 1.9436853e-07 -5.6826924e-08 -2.8599183e-07 -2.9692985 0 Loop time of 4.31439 on 1 procs for 355 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96927647212 -2.96929845297 -2.96929845297 Force two-norm initial, final = 0.0105428 2.06026e-08 Force max component initial, final = 0.0102103 4.61307e-09 Final line search alpha, max atom move = 0.5 2.30654e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2159 | 4.2159 | 4.2159 | 0.0 | 97.72 Neigh | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.04 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 0.42 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.016119 | 0.016119 | 0.016119 | 0.0 | 0.37 Other | | 0.0622 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589012 -2.9689563 -2.9689563 1.36673 -0.44588729 0.031651254 4.514426 -2.9689563 0 1589100 -2.9689646 -2.9689646 -0.010389527 -0.0035681089 -0.017867097 -0.0097333746 -2.9689646 0 1589200 -2.9689646 -2.9689646 0.00027327721 -0.0060086715 0.0076995572 -0.00087105406 -2.9689646 0 1589300 -2.9689646 -2.9689646 -0.00067602602 -0.0040224215 -0.0034798674 0.0054742108 -2.9689646 0 1589400 -2.9689646 -2.9689646 -0.0048471859 -0.0035859458 -0.003910653 -0.0070449589 -2.9689646 0 1589500 -2.9689646 -2.9689646 -0.00027082433 -5.841915e-05 -0.00026233927 -0.00049171458 -2.9689646 0 1589600 -2.9689646 -2.9689646 -2.2406801e-05 -3.9700294e-05 1.7814044e-05 -4.5334152e-05 -2.9689646 0 1589700 -2.9689646 -2.9689646 -1.3820632e-07 -1.0269636e-06 1.043541e-06 -4.3119635e-07 -2.9689646 0 1589716 -2.9689646 -2.9689646 1.2308766e-07 2.3051373e-07 -1.0218451e-08 1.4896772e-07 -2.9689646 0 Loop time of 6.98995 on 1 procs for 704 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.96895627771 -2.96896456261 -2.96896456261 Force two-norm initial, final = 0.00643397 8.90214e-10 Force max component initial, final = 0.00622094 3.1769e-10 Final line search alpha, max atom move = 0.5 1.58845e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7855 | 6.7855 | 6.7855 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037129 | 0.037129 | 0.037129 | 0.0 | 0.53 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.01 Other | | 0.1663 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589716 -2.9688366 -2.9688366 0.48834803 -0.13474541 -0.0044986664 1.6042882 -2.9688366 0 1589800 -2.9688377 -2.9688377 -0.014120092 0.0072677544 0.046562155 -0.096190185 -2.9688377 0 1589900 -2.9688378 -2.9688378 -0.018379598 -0.037863362 -0.021794746 0.004519315 -2.9688378 0 1590000 -2.9688378 -2.9688378 0.0018289327 0.0019878419 0.0011172723 0.0023816837 -2.9688378 0 1590100 -2.9688378 -2.9688378 -2.1946213e-05 -0.00056465105 0.0007989176 -0.00030010519 -2.9688378 0 1590200 -2.9688378 -2.9688378 -0.0010213609 -0.00050346994 -0.0011660632 -0.0013945495 -2.9688378 0 1590300 -2.9688378 -2.9688378 -0.00011367272 -7.4468926e-05 -9.2722039e-05 -0.00017382719 -2.9688378 0 1590371 -2.9688378 -2.9688378 4.9305676e-05 1.1349085e-05 9.6456339e-05 4.0111604e-05 -2.9688378 0 Loop time of 6.73293 on 1 procs for 655 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.96883660773 -2.96883778425 -2.96883778425 Force two-norm initial, final = 0.00229252 1.62762e-07 Force max component initial, final = 0.00221098 1.32938e-07 Final line search alpha, max atom move = 1 1.32938e-07 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048918 | 0.048918 | 0.048918 | 0.0 | 0.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.01 Other | | 0.1565 | | | 2.32 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: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590371 -2.9689108 -2.9689108 -0.30074316 0.082564954 0.00094408307 -0.98573851 -2.9689108 0 1590400 -2.9689111 -2.9689111 -0.021180348 -0.1300893 0.039263912 0.027284345 -2.9689111 0 1590500 -2.9689112 -2.9689112 -0.021348412 -0.020717541 -0.022362277 -0.020965417 -2.9689112 0 1590600 -2.9689112 -2.9689112 -0.00090185259 0.0030291292 -0.0021135562 -0.0036211308 -2.9689112 0 1590700 -2.9689112 -2.9689112 0.001061145 -0.00046287989 0.0039355838 -0.00028926903 -2.9689112 0 1590800 -2.9689112 -2.9689112 -0.0026972873 -0.0010024393 -0.0017511436 -0.0053382791 -2.9689112 0 1590900 -2.9689112 -2.9689112 -2.7691119e-06 5.9396831e-07 3.4659855e-06 -1.2367289e-05 -2.9689112 0 1590943 -2.9689112 -2.9689112 3.3592021e-06 3.8319484e-06 -5.0427842e-06 1.1288442e-05 -2.9689112 0 Loop time of 4.49756 on 1 procs for 572 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 = -2.96891079383 -2.96891120402 -2.96891120402 Force two-norm initial, final = 0.00140315 1.82654e-08 Force max component initial, final = 0.00135857 1.5558e-08 Final line search alpha, max atom move = 1 1.5558e-08 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3247 | 4.3247 | 4.3247 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091994 | 0.091994 | 0.091994 | 0.0 | 2.05 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.01 Other | | 0.08018 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590943 -2.9691823 -2.9691823 -1.0564135 0.40387698 -0.063259135 -3.5098584 -2.9691823 0 1591000 -2.9691875 -2.9691875 0.26314611 0.1385485 0.20779762 0.4430922 -2.9691875 0 1591100 -2.9691878 -2.9691878 0.05923515 0.12963157 0.046880721 0.001193162 -2.9691878 0 1591200 -2.9691878 -2.9691878 0.01209972 1.067376e-06 0.018521319 0.017776773 -2.9691878 0 1591300 -2.9691878 -2.9691878 -0.005189268 0.015241806 -0.01139726 -0.01941235 -2.9691878 0 1591400 -2.9691878 -2.9691878 -0.0014393124 -0.004686064 -0.0053064869 0.0056746136 -2.9691878 0 1591500 -2.9691878 -2.9691878 -0.00054119477 -0.0012231624 0.0019064786 -0.0023069005 -2.9691878 0 1591600 -2.9691878 -2.9691878 -0.00035533781 -0.00051230728 -0.00039414094 -0.00015956521 -2.9691878 0 1591633 -2.9691878 -2.9691878 0.00030264339 0.00067895124 0.00018151961 4.7459304e-05 -2.9691878 0 Loop time of 9.24115 on 1 procs for 690 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 = -2.96918229153 -2.96918782859 -2.96918782859 Force two-norm initial, final = 0.00501979 1.1025e-06 Force max component initial, final = 0.00483726 9.3563e-07 Final line search alpha, max atom move = 1 9.3563e-07 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9137 | 8.9137 | 8.9137 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098781 | 0.098781 | 0.098781 | 0.0 | 1.07 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.01 Other | | 0.2276 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591633 -2.9696558 -2.9696558 -1.9111839 0.45077778 0.032094635 -6.2164242 -2.9696558 0 1591700 -2.9696724 -2.9696724 -0.071630059 0.18768021 -0.20116187 -0.20140852 -2.9696724 0 1591800 -2.9696728 -2.9696728 0.017970695 0.022270439 0.0085211562 0.02312049 -2.9696728 0 1591900 -2.9696728 -2.9696728 -0.011926125 -0.0067813139 -0.03858436 0.0095872977 -2.9696728 0 1592000 -2.9696728 -2.9696728 -0.0019040077 -0.0048151306 -0.0047033058 0.0038064133 -2.9696728 0 1592100 -2.9696728 -2.9696728 0.0013917141 -0.00098810103 0.0010866354 0.004076608 -2.9696728 0 1592200 -2.9696728 -2.9696728 0.00092135762 0.0010551844 0.0008697213 0.00083916714 -2.9696728 0 1592263 -2.9696728 -2.9696728 1.5155011e-05 1.7035306e-05 3.4110923e-05 -5.6811948e-06 -2.9696728 0 Loop time of 7.34032 on 1 procs for 630 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 = -2.96965577466 -2.96967277766 -2.96967277766 Force two-norm initial, final = 0.00884126 5.32654e-08 Force max component initial, final = 0.00856664 4.69999e-08 Final line search alpha, max atom move = 1 4.69999e-08 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0938 | 7.0938 | 7.0938 | 0.0 | 96.64 Neigh | 0.002497 | 0.002497 | 0.002497 | 0.0 | 0.03 Comm | 0.086694 | 0.086694 | 0.086694 | 0.0 | 1.18 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.01 Other | | 0.1564 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592263 -2.9703401 -2.9703401 -2.7127147 0.66132353 -0.028410977 -8.7710567 -2.9703401 0 1592300 -2.9703733 -2.9703733 0.25630116 0.28576353 0.16530637 0.31783359 -2.9703733 0 1592400 -2.9703745 -2.9703745 0.032768415 0.062668604 0.056425559 -0.020788917 -2.9703745 0 1592500 -2.9703745 -2.9703745 -0.003331045 -0.0037012429 -0.003688066 -0.002603826 -2.9703745 0 1592600 -2.9703745 -2.9703745 3.244516e-05 1.1682918e-05 3.1187383e-05 5.4465179e-05 -2.9703745 0 1592618 -2.9703745 -2.9703745 -1.3611447e-08 3.8407792e-07 -1.3344981e-07 -2.9146246e-07 -2.9703745 0 Loop time of 2.94572 on 1 procs for 355 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9703401402 -2.9703745255 -2.9703745255 Force two-norm initial, final = 0.0124779 2.14808e-08 Force max component initial, final = 0.012085 5.02439e-09 Final line search alpha, max atom move = 0.5 2.5122e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8581 | 2.8581 | 2.8581 | 0.0 | 97.03 Neigh | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.06 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 0.63 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Other | | 0.06683 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592618 -2.9712439 -2.9712439 -3.4430418 0.90530237 0.00774234 -11.24217 -2.9712439 0 1592700 -2.9713016 -2.9713016 -0.079074375 0.028067694 -0.18293916 -0.082351663 -2.9713016 0 1592800 -2.9713018 -2.9713018 -0.016193202 0.033294206 -0.07189074 -0.0099830728 -2.9713018 0 1592900 -2.9713018 -2.9713018 -0.0079199933 -0.03351727 0.016578699 -0.006821409 -2.9713018 0 1593000 -2.9713018 -2.9713018 0.0082565289 0.0039244486 0.007235305 0.013609833 -2.9713018 0 1593100 -2.9713018 -2.9713018 -0.0080382451 -0.0075217649 -0.01005605 -0.0065369203 -2.9713018 0 1593200 -2.9713018 -2.9713018 -0.0027494789 -0.0018327038 -0.0041037305 -0.0023120025 -2.9713018 0 1593300 -2.9713018 -2.9713018 -0.001101949 -0.00070386204 -0.0027520849 0.00015009975 -2.9713018 0 1593313 -2.9713018 -2.9713018 0.0002520854 0.00032135035 0.00055327895 -0.0001183731 -2.9713018 0 Loop time of 5.15781 on 1 procs for 695 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 = -2.97124386222 -2.97130182511 -2.97130182511 Force two-norm initial, final = 0.0160039 9.92358e-07 Force max component initial, final = 0.0154861 7.61931e-07 Final line search alpha, max atom move = 1 7.61931e-07 Iterations, force evaluations = 695 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9976 | 4.9976 | 4.9976 | 0.0 | 96.89 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.03 Comm | 0.035188 | 0.035188 | 0.035188 | 0.0 | 0.68 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.01 Other | | 0.1221 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593313 -2.9723804 -2.9723804 -4.2912571 0.90994613 -0.022227545 -13.76149 -2.9723804 0 1593400 -2.9724678 -2.9724678 0.21729185 0.79822826 0.65114186 -0.79749456 -2.9724678 0 1593500 -2.9724688 -2.9724688 0.085401562 0.1625916 -0.11133415 0.20494723 -2.9724688 0 1593600 -2.9724689 -2.9724689 0.011602708 -0.010069387 0.018580613 0.026296899 -2.9724689 0 1593700 -2.972469 -2.972469 -0.0061087476 -0.018876165 -0.0012190219 0.0017689438 -2.972469 0 1593800 -2.972469 -2.972469 0.0014970886 0.0012192442 0.001613319 0.0016587026 -2.972469 0 1593900 -2.972469 -2.972469 -1.112657e-05 -1.5272066e-05 -5.8534021e-06 -1.2254243e-05 -2.972469 0 1594000 -2.972469 -2.972469 1.1340274e-07 -5.9415833e-08 2.5540753e-08 3.7408329e-07 -2.972469 0 1594019 -2.972469 -2.972469 4.1755797e-10 2.463993e-10 8.885582e-10 1.1771642e-10 -2.972469 0 Loop time of 5.38053 on 1 procs for 706 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97238041296 -2.97246895226 -2.97246895226 Force two-norm initial, final = 0.019571 1.15097e-11 Force max component initial, final = 0.0189506 2.76497e-12 Final line search alpha, max atom move = 0.5 1.38248e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2229 | 5.2229 | 5.2229 | 0.0 | 97.07 Neigh | 0.004271 | 0.004271 | 0.004271 | 0.0 | 0.08 Comm | 0.036861 | 0.036861 | 0.036861 | 0.0 | 0.69 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.01 Other | | 0.1155 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594019 -2.9737626 -2.9737626 -5.145061 0.82986911 -0.033885878 -16.231166 -2.9737626 0 1594100 -2.9738858 -2.9738858 0.40301613 0.3554623 -0.34670312 1.2002892 -2.9738858 0 1594200 -2.9738883 -2.9738883 0.010032208 0.032600473 0.057496246 -0.060000095 -2.9738883 0 1594300 -2.9738884 -2.9738884 -0.018176701 -0.080522723 -0.03050176 0.056494379 -2.9738884 0 1594400 -2.9738884 -2.9738884 0.0016578983 0.0020234518 -0.0015224281 0.0044726712 -2.9738884 0 1594500 -2.9738884 -2.9738884 0.00014182205 0.00025314557 0.00022215588 -4.9835312e-05 -2.9738884 0 1594600 -2.9738884 -2.9738884 -3.7206808e-05 2.7241478e-05 -1.8569317e-05 -0.00012029258 -2.9738884 0 1594700 -2.9738884 -2.9738884 -1.0713524e-06 -1.3776638e-06 -1.1101117e-06 -7.2628181e-07 -2.9738884 0 1594800 -2.9738884 -2.9738884 -1.0525101e-08 4.0649895e-08 1.4630753e-08 -8.6855951e-08 -2.9738884 0 1594825 -2.9738884 -2.9738884 1.2048873e-07 2.1895638e-07 8.6951965e-08 5.5557842e-08 -2.9738884 0 Loop time of 8.78888 on 1 procs for 806 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.97376261831 -2.97388842452 -2.97388842452 Force two-norm initial, final = 0.0230664 3.42665e-10 Force max component initial, final = 0.0223431 3.01257e-10 Final line search alpha, max atom move = 1 3.01257e-10 Iterations, force evaluations = 806 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4703 | 8.4703 | 8.4703 | 0.0 | 96.37 Neigh | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.02 Comm | 0.042378 | 0.042378 | 0.042378 | 0.0 | 0.48 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.2734 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594825 -2.9754035 -2.9754035 -5.9612416 0.68926309 0.015227868 -18.588216 -2.9754035 0 1594900 -2.9755715 -2.9755715 0.11064397 0.76983883 0.3452692 -0.78317611 -2.9755715 0 1595000 -2.9755724 -2.9755724 -0.12610704 -0.12431276 -0.065358894 -0.18864947 -2.9755724 0 1595100 -2.9755725 -2.9755725 -0.0036432929 -0.0088115541 -0.0089725304 0.0068542057 -2.9755725 0 1595200 -2.9755725 -2.9755725 -0.002711228 -0.0052204742 0.002807859 -0.0057210689 -2.9755725 0 1595300 -2.9755725 -2.9755725 -0.0015319446 -0.0037430625 -0.00081213587 -4.0635341e-05 -2.9755725 0 1595400 -2.9755725 -2.9755725 1.0231453e-05 1.8993968e-05 1.3400124e-06 1.0360379e-05 -2.9755725 0 1595500 -2.9755725 -2.9755725 -6.7159615e-06 -1.1982541e-05 -4.7549357e-07 -7.6898502e-06 -2.9755725 0 1595533 -2.9755725 -2.9755725 -2.58939e-08 -1.5045719e-07 -1.25556e-07 1.983315e-07 -2.9755725 0 Loop time of 7.33714 on 1 procs for 708 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97540349988 -2.97557246216 -2.97557246216 Force two-norm initial, final = 0.0264064 4.59628e-10 Force max component initial, final = 0.0255763 2.72895e-10 Final line search alpha, max atom move = 0.5 1.36447e-10 Iterations, force evaluations = 708 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1521 | 7.1521 | 7.1521 | 0.0 | 97.48 Neigh | 0.0038679 | 0.0038679 | 0.0038679 | 0.0 | 0.05 Comm | 0.037107 | 0.037107 | 0.037107 | 0.0 | 0.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.143 | | | 1.95 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: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595533 -2.9773098 -2.9773098 -6.7524929 0.40480268 0.10938957 -20.771671 -2.9773098 0 1595600 -2.9775223 -2.9775223 -0.59142555 -1.3804299 -0.20320161 -0.19064516 -2.9775223 0 1595700 -2.9775259 -2.9775259 -0.062051593 0.13651859 -0.15486344 -0.16780993 -2.9775259 0 1595800 -2.977526 -2.977526 -0.00017814181 -0.0043139235 0.013643515 -0.0098640166 -2.977526 0 1595900 -2.977526 -2.977526 0.00040807833 0.0010218282 -0.00017898001 0.00038138678 -2.977526 0 1596000 -2.977526 -2.977526 0.0001218895 9.6008528e-06 0.00021622033 0.00013984731 -2.977526 0 1596100 -2.977526 -2.977526 -1.8325189e-09 -1.602764e-07 9.3398089e-08 6.1380759e-08 -2.977526 0 1596102 -2.977526 -2.977526 -5.8266125e-09 -1.4279785e-07 7.6269707e-08 4.9048309e-08 -2.977526 0 Loop time of 6.04135 on 1 procs for 569 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.97730976569 -2.97752601245 -2.97752601245 Force two-norm initial, final = 0.0295032 3.31407e-09 Force max component initial, final = 0.0285661 8.06757e-10 Final line search alpha, max atom move = 0.5 4.03378e-10 Iterations, force evaluations = 569 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8542 | 5.8542 | 5.8542 | 0.0 | 96.90 Neigh | 0.0087752 | 0.0087752 | 0.0087752 | 0.0 | 0.15 Comm | 0.063175 | 0.063175 | 0.063175 | 0.0 | 1.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.1143 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 1596102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596102 -2.9794751 -2.9794751 -7.5460675 -0.093829787 0.27637203 -22.820745 -2.9794751 0 1596200 -2.9797347 -2.9797347 -0.27740426 -1.0598564 0.13581372 0.091829859 -2.9797347 0 1596300 -2.9797392 -2.9797392 -0.085537838 -0.27962242 0.19458634 -0.17157743 -2.9797392 0 1596400 -2.9797395 -2.9797395 0.091495178 0.028883191 0.13054643 0.11505591 -2.9797395 0 1596500 -2.9797395 -2.9797395 -0.024237225 0.038846261 -0.064049975 -0.047507962 -2.9797395 0 1596600 -2.9797396 -2.9797396 0.00091435551 0.0026934993 0.00037308886 -0.00032352165 -2.9797396 0 1596700 -2.9797396 -2.9797396 -7.7772203e-07 3.2908958e-06 -5.3397087e-06 -2.8435325e-07 -2.9797396 0 1596800 -2.9797396 -2.9797396 -2.6643188e-08 -1.3681029e-07 -2.4769424e-07 3.0457496e-07 -2.9797396 0 1596900 -2.9797396 -2.9797396 2.2121933e-07 -4.0236466e-08 2.8254856e-07 4.2134589e-07 -2.9797396 0 1597000 -2.9797396 -2.9797396 1.4603343e-08 4.3127631e-08 2.3295531e-08 -2.2613134e-08 -2.9797396 0 Loop time of 10.0376 on 1 procs for 898 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 = -2.97947513657 -2.97973955509 -2.97973955509 Force two-norm initial, final = 0.0324055 1.72e-10 Force max component initial, final = 0.0313662 5.92347e-11 Final line search alpha, max atom move = 1 5.92347e-11 Iterations, force evaluations = 898 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7395 | 9.7395 | 9.7395 | 0.0 | 97.03 Neigh | 0.0042529 | 0.0042529 | 0.0042529 | 0.0 | 0.04 Comm | 0.050164 | 0.050164 | 0.050164 | 0.0 | 0.50 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.01 Other | | 0.2421 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597000 -2.9818671 -2.9818671 -8.150901 -0.85633721 0.3894818 -23.985848 -2.9818671 0 1597100 -2.9821594 -2.9821594 0.50909212 1.3176716 0.68669009 -0.4770853 -2.9821594 0 1597200 -2.9821676 -2.9821676 -0.37666356 -0.16263767 -0.6634508 -0.30390221 -2.9821676 0 1597300 -2.9821688 -2.9821688 0.068945443 -0.1986552 0.10344822 0.30204331 -2.9821688 0 1597400 -2.9821694 -2.9821694 -0.020070623 -0.089298388 -0.0836188 0.11270532 -2.9821694 0 1597500 -2.9821694 -2.9821694 0.0030964295 -0.0024828551 -0.0018238662 0.01359601 -2.9821694 0 1597600 -2.9821694 -2.9821694 7.0780291e-05 -3.9586277e-05 -3.3627903e-05 0.00028555505 -2.9821694 0 1597700 -2.9821694 -2.9821694 2.6379521e-05 7.4651232e-06 9.8358932e-06 6.1837548e-05 -2.9821694 0 1597704 -2.9821694 -2.9821694 -1.8238953e-07 -2.1672435e-07 3.0728947e-07 -6.377337e-07 -2.9821694 0 Loop time of 7.26537 on 1 procs for 704 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98186710727 -2.98216942041 -2.98216942041 Force two-norm initial, final = 0.0341103 5.08083e-09 Force max component initial, final = 0.0329473 1.2316e-09 Final line search alpha, max atom move = 0.5 6.15798e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0351 | 7.0351 | 7.0351 | 0.0 | 96.83 Neigh | 0.005085 | 0.005085 | 0.005085 | 0.0 | 0.07 Comm | 0.052554 | 0.052554 | 0.052554 | 0.0 | 0.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.1715 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597704 -2.9843993 -2.9843993 -8.3108889 -1.6843311 1.0102779 -24.258613 -2.9843993 0 1597800 -2.9847117 -2.9847117 0.80160308 0.45405885 0.73328184 1.2174685 -2.9847117 0 1597900 -2.984716 -2.984716 -0.054777105 -0.13040819 -0.053031978 0.019108855 -2.984716 0 1598000 -2.9847161 -2.9847161 -0.0068597367 0.004682222 0.030019716 -0.055281149 -2.9847161 0 1598100 -2.9847162 -2.9847162 0.078890172 0.094602915 0.080615374 0.061452225 -2.9847162 0 1598200 -2.9847162 -2.9847162 0.01160636 0.039369943 -0.0049923125 0.00044144962 -2.9847162 0 1598300 -2.9847162 -2.9847162 0.00060431898 -8.2236507e-05 0.003899642 -0.0020044485 -2.9847162 0 1598400 -2.9847162 -2.9847162 -4.3892712e-05 -9.1366066e-05 3.5529929e-05 -7.5841999e-05 -2.9847162 0 1598414 -2.9847162 -2.9847162 4.2106151e-08 -1.6268224e-07 3.8135948e-07 -9.2358791e-08 -2.9847162 0 Loop time of 6.43878 on 1 procs for 710 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98439926825 -2.98471616855 -2.98471616855 Force two-norm initial, final = 0.0346009 5.15235e-08 Force max component initial, final = 0.0333005 1.23109e-08 Final line search alpha, max atom move = 0.5 6.15544e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2743 | 6.2743 | 6.2743 | 0.0 | 97.45 Neigh | 0.005717 | 0.005717 | 0.005717 | 0.0 | 0.09 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 0.58 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.1204 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598414 -2.9869103 -2.9869103 -8.0736815 -2.8450178 1.7106701 -23.086697 -2.9869103 0 1598500 -2.987193 -2.987193 0.63488136 1.4319559 0.7110978 -0.23840957 -2.987193 0 1598600 -2.9872025 -2.9872025 -0.19441211 0.02285971 -0.16979859 -0.43629745 -2.9872025 0 1598700 -2.9872026 -2.9872026 -0.035402247 -0.054339827 -0.076359899 0.024492984 -2.9872026 0 1598800 -2.9872026 -2.9872026 -0.0004699567 -0.00053525944 -0.00010770513 -0.00076690552 -2.9872026 0 1598900 -2.9872026 -2.9872026 -0.00076762733 -0.00050981693 -0.00093529115 -0.00085777391 -2.9872026 0 1599000 -2.9872026 -2.9872026 -1.3470852e-05 -2.5627806e-05 -1.2888477e-05 -1.8962723e-06 -2.9872026 0 1599100 -2.9872026 -2.9872026 -1.824887e-06 -1.5190107e-06 -7.5796599e-06 3.6240097e-06 -2.9872026 0 1599200 -2.9872026 -2.9872026 -3.0813298e-07 -3.0445225e-07 -3.8115432e-07 -2.3879238e-07 -2.9872026 0 1599300 -2.9872026 -2.9872026 1.0750242e-07 7.7000455e-08 8.4415229e-08 1.6109158e-07 -2.9872026 0 1599338 -2.9872026 -2.9872026 3.2879163e-08 3.0007883e-08 3.7151673e-08 3.1477934e-08 -2.9872026 0 Loop time of 8.37357 on 1 procs for 924 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 = -2.98691033984 -2.98720263077 -2.98720263077 Force two-norm initial, final = 0.033165 8.25518e-11 Force max component initial, final = 0.0316719 5.09358e-11 Final line search alpha, max atom move = 1 5.09358e-11 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1139 | 8.1139 | 8.1139 | 0.0 | 96.90 Neigh | 0.0099502 | 0.0099502 | 0.0099502 | 0.0 | 0.12 Comm | 0.068041 | 0.068041 | 0.068041 | 0.0 | 0.81 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.01 Other | | 0.1803 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599338 -2.9891542 -2.9891542 -7.1021327 -4.1263039 2.7079834 -19.888078 -2.9891542 0 1599400 -2.9893549 -2.9893549 -0.97463755 -0.13237211 -1.3696577 -1.4218828 -2.9893549 0 1599500 -2.9893697 -2.9893697 -0.57849851 -0.70224179 -0.1720973 -0.86115645 -2.9893697 0 1599600 -2.9893726 -2.9893726 0.03296647 0.022162194 -0.17105337 0.24779059 -2.9893726 0 1599700 -2.9893733 -2.9893733 0.11510231 0.36607615 0.26881128 -0.28958049 -2.9893733 0 1599800 -2.9893734 -2.9893734 -0.042833528 -0.082501882 -0.03885774 -0.0071409624 -2.9893734 0 1599900 -2.9893734 -2.9893734 0.0013425819 0.0021311284 0.0012769855 0.00061963178 -2.9893734 0 1600000 -2.9893734 -2.9893734 -4.9198304e-05 -0.00011143046 -5.1004629e-05 1.4840181e-05 -2.9893734 0 1600045 -2.9893734 -2.9893734 1.5486357e-07 -9.0415198e-08 7.1292708e-07 -1.5792116e-07 -2.9893734 0 Loop time of 6.5149 on 1 procs for 707 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98915421771 -2.98937343153 -2.98937343153 Force two-norm initial, final = 0.0291167 1.73292e-08 Force max component initial, final = 0.0272678 3.98776e-09 Final line search alpha, max atom move = 0.5 1.99388e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3301 | 6.3301 | 6.3301 | 0.0 | 97.16 Neigh | 0.0085988 | 0.0085988 | 0.0085988 | 0.0 | 0.13 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.58 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.1376 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600045 -2.9908261 -2.9908261 -5.4976197 -5.4181048 3.8239035 -14.898658 -2.9908261 0 1600100 -2.9909397 -2.9909397 -0.83424692 -0.92785117 -0.58002115 -0.99486846 -2.9909397 0 1600200 -2.9909422 -2.9909422 0.00043372996 0.071461046 0.014682143 -0.084842 -2.9909422 0 1600300 -2.9909423 -2.9909423 0.057663322 0.05115921 0.068969913 0.052860845 -2.9909423 0 1600400 -2.9909423 -2.9909423 0.021663341 -0.013169412 0.052018715 0.02614072 -2.9909423 0 1600500 -2.9909423 -2.9909423 -0.0056372794 0.0092018718 0.00079422418 -0.026907934 -2.9909423 0 1600600 -2.9909423 -2.9909423 0.011978081 0.018740399 0.014317101 0.0028767445 -2.9909423 0 1600700 -2.9909423 -2.9909423 0.0019982249 -0.00058760132 0.0011208186 0.0054614575 -2.9909423 0 1600800 -2.9909423 -2.9909423 0.00015622107 0.00033929222 -3.5540884e-05 0.00016491188 -2.9909423 0 1600900 -2.9909423 -2.9909423 3.1196696e-05 0.00013139558 0.00012080509 -0.00015861058 -2.9909423 0 1601000 -2.9909423 -2.9909423 -5.9943542e-06 -1.2642022e-05 1.3983547e-06 -6.7393955e-06 -2.9909423 0 1601100 -2.9909423 -2.9909423 2.7796171e-08 -7.3378955e-07 1.0230858e-06 -2.0590775e-07 -2.9909423 0 1601102 -2.9909423 -2.9909423 -5.3273524e-10 3.1402157e-09 -4.8950839e-09 1.5666241e-10 -2.9909423 0 Loop time of 11.8405 on 1 procs for 1057 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99082611014 -2.9909423233 -2.9909423233 Force two-norm initial, final = 0.0230473 3.93247e-10 Force max component initial, final = 0.0204171 8.78397e-11 Final line search alpha, max atom move = 0.5 4.39199e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 97.06 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.19 Comm | 0.091679 | 0.091679 | 0.091679 | 0.0 | 0.77 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.2329 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 1601102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601102 -2.9916875 -2.9916875 -2.8876201 -6.4645027 5.2014331 -7.3997905 -2.9916875 0 1601200 -2.9917175 -2.9917175 -0.027503102 0.0081923533 -0.071832696 -0.018868964 -2.9917175 0 1601300 -2.9917176 -2.9917176 -0.0076783337 -0.018867516 -0.01026317 0.0060956853 -2.9917176 0 1601400 -2.9917176 -2.9917176 0.0056801903 0.0034743372 0.018779711 -0.0052134775 -2.9917176 0 1601500 -2.9917176 -2.9917176 1.1974092e-05 -3.6740069e-05 -8.0778266e-05 0.00015344061 -2.9917176 0 1601506 -2.9917176 -2.9917176 3.4610164e-05 6.4127415e-05 0.00018432713 -0.00014462405 -2.9917176 0 Loop time of 4.19793 on 1 procs for 404 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99168749288 -2.99171756913 -2.99171756913 Force two-norm initial, final = 0.0154951 3.68643e-07 Force max component initial, final = 0.0101372 2.52403e-07 Final line search alpha, max atom move = 0.5 1.26202e-07 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1112 | 4.1112 | 4.1112 | 0.0 | 97.93 Neigh | 0.0035019 | 0.0035019 | 0.0035019 | 0.0 | 0.08 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.51 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.01 Other | | 0.06115 | | | 1.46 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: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601506 -2.9916992 -2.9916992 0.067478065 -6.1817496 6.2119132 0.17227059 -2.9916992 0 1601600 -2.9917015 -2.9917015 -0.00015967189 -0.00022973503 -0.00040136493 0.00015208431 -2.9917015 0 1601700 -2.9917015 -2.9917015 -0.00013919114 -0.00017990874 -3.8706002e-05 -0.00019895867 -2.9917015 0 1601772 -2.9917015 -2.9917015 -1.8167631e-06 -2.8713201e-06 -6.0345899e-07 -1.97551e-06 -2.9917015 0 Loop time of 2.65201 on 1 procs for 266 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 = -2.99169919044 -2.99170153211 -2.99170153211 Force two-norm initial, final = 0.0120061 4.96332e-09 Force max component initial, final = 0.00850843 3.93393e-09 Final line search alpha, max atom move = 1 3.93393e-09 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5656 | 2.5656 | 2.5656 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046392 | 0.046392 | 0.046392 | 0.0 | 1.75 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.0397 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 3:04:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (5.18028 2.99084 141.636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90704 5.98167 7.32602 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 1 1 22 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) = 4.442 | 4.442 | 4.442 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.9346058 -2.9346058 192.87878 -15.222717 -15.222717 609.08178 -2.9346058 0 100 -2.9798954 -2.9798954 4.1010509 3.1417981 11.664083 -2.5027289 -2.9798954 0 200 -2.9801819 -2.9801819 1.2174332 3.8343486 -1.5170483 1.3349992 -2.9801819 0 300 -2.9802435 -2.9802435 -0.52966778 -1.3844917 1.3771377 -1.5816494 -2.9802435 0 400 -2.98027 -2.98027 0.14851051 0.15666259 0.14936772 0.13950122 -2.98027 0 500 -2.9802728 -2.9802728 -0.24503462 -0.096160417 -0.51288412 -0.12605933 -2.9802728 0 600 -2.9802734 -2.9802734 -0.051247343 -0.069378379 -0.042485961 -0.041877689 -2.9802734 0 700 -2.9864612 -2.9864612 -7.2134445 -3.815264 -22.733395 4.9083257 -2.9864612 0 800 -2.9891181 -2.9891181 0.19677728 -1.8054153 -1.1899832 3.5857304 -2.9891181 0 900 -2.9902833 -2.9902833 4.2531316 2.2610572 10.743314 -0.24497661 -2.9902833 0 1000 -2.9906426 -2.9906426 -1.125532 -1.1401127 -1.317762 -0.91872115 -2.9906426 0 1100 -2.9908074 -2.9908074 1.4341017 1.4380637 1.1114881 1.7527532 -2.9908074 0 1200 -2.9909594 -2.9909594 -0.45739377 -1.9389346 -3.2586409 3.8253942 -2.9909594 0 1300 -2.9910789 -2.9910789 -2.2232989 -1.0868078 -1.6637611 -3.9193278 -2.9910789 0 1400 -2.9911132 -2.9911132 0.10108965 -0.63798651 0.10794806 0.8333074 -2.9911132 0 1500 -2.9911205 -2.9911205 -0.025803087 -0.0086836665 -0.015094713 -0.053630882 -2.9911205 0 1600 -2.991121 -2.991121 -0.0076191693 -0.019581497 -0.016968727 0.013692716 -2.991121 0 1700 -2.991121 -2.991121 0.0032017947 0.00023934114 0.0021616063 0.0072044367 -2.991121 0 1800 -2.991121 -2.991121 0.0005204172 0.00021210846 0.00036250507 0.00098663808 -2.991121 0 1900 -2.991121 -2.991121 -0.001216997 -0.0045748913 -0.0029362298 0.00386013 -2.991121 0 2000 -2.991121 -2.991121 -0.00032994946 -0.00036699035 -0.00034813787 -0.00027472015 -2.991121 0 2100 -2.991121 -2.991121 2.2783676e-06 4.8370543e-05 2.2178193e-05 -6.3713632e-05 -2.991121 0 2200 -2.991121 -2.991121 8.0584256e-05 0.00010600775 8.2212011e-05 5.353301e-05 -2.991121 0 2300 -2.991121 -2.991121 3.7480066e-05 5.9654164e-05 3.5128048e-05 1.7657986e-05 -2.991121 0 2400 -2.991121 -2.991121 9.6605161e-06 1.0421633e-05 1.3826161e-05 4.7337543e-06 -2.991121 0 2461 -2.991121 -2.991121 -2.0746421e-09 -7.1040841e-08 6.883307e-08 -4.0161559e-09 -2.991121 0 Loop time of 24.8498 on 1 procs for 2461 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93460577276 -2.99112100401 -2.99112100401 Force two-norm initial, final = 0.901842 7.46718e-09 Force max component initial, final = 0.83423 1.58819e-09 Final line search alpha, max atom move = 0.5 7.94097e-10 Iterations, force evaluations = 2461 4895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.655 | 23.655 | 23.655 | 0.0 | 95.19 Neigh | 0.36598 | 0.36598 | 0.36598 | 0.0 | 1.47 Comm | 0.24236 | 0.24236 | 0.24236 | 0.0 | 0.98 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5863 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 198 Dangerous builds = 111 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -2.9342734 -2.9342734 191.9135 40.071634 -68.857733 604.5266 -2.9342734 0 2500 -2.9781648 -2.9781648 -4.8221627 -7.358261 -4.2853189 -2.8229082 -2.9781648 0 2600 -2.9791315 -2.9791315 2.6434312 4.1583206 3.1248075 0.64716553 -2.9791315 0 2700 -2.9800312 -2.9800312 19.882437 35.13521 12.02794 12.484162 -2.9800312 0 2800 -2.9828597 -2.9828597 9.4130447 3.2729311 15.367165 9.5990377 -2.9828597 0 2900 -2.9900131 -2.9900131 3.9871616 6.6966474 14.498279 -9.2334419 -2.9900131 0 3000 -2.9909253 -2.9909253 -0.87874709 -0.49059533 -1.8187707 -0.32687526 -2.9909253 0 3100 -2.9912526 -2.9912526 -7.0867141 1.359734 -12.845484 -9.7743929 -2.9912526 0 3200 -2.9915902 -2.9915902 -3.1679823 -9.4002336 4.0644915 -4.1682047 -2.9915902 0 3300 -2.9916924 -2.9916924 0.47009193 0.9947778 0.51192969 -0.096431693 -2.9916924 0 3400 -2.9917158 -2.9917158 1.2005615 1.7276424 0.58957984 1.2844623 -2.9917158 0 3500 -2.9917687 -2.9917687 0.31385381 -0.1148351 0.14599091 0.91040561 -2.9917687 0 3600 -2.9917846 -2.9917846 -0.28296218 -0.4398894 -0.4751023 0.066105169 -2.9917846 0 3700 -2.9917881 -2.9917881 0.17213054 0.3268792 0.58964965 -0.40013722 -2.9917881 0 3800 -2.9917929 -2.9917929 0.45851001 0.23818979 0.37217333 0.7651669 -2.9917929 0 3900 -2.9917967 -2.9917967 -0.074632268 -0.15159238 -0.2572291 0.18492468 -2.9917967 0 4000 -2.9917981 -2.9917981 -0.16657287 -0.34807386 -0.14210697 -0.0095377822 -2.9917981 0 4100 -2.9917989 -2.9917989 -0.054993949 0.079143956 -0.04506909 -0.19905671 -2.9917989 0 4200 -2.9917993 -2.9917993 -0.034879882 0.042611684 0.011117563 -0.15836889 -2.9917993 0 4300 -2.9917998 -2.9917998 -0.10804717 -0.022095247 -0.24776552 -0.054280728 -2.9917998 0 4400 -2.9917999 -2.9917999 -0.0041137576 0.079276083 -0.10787901 0.016261654 -2.9917999 0 4500 -2.9917999 -2.9917999 0.023415601 0.053524373 -0.012012405 0.028734834 -2.9917999 0 4600 -2.9917999 -2.9917999 0.001865219 0.012131106 -0.0030586329 -0.0034768155 -2.9917999 0 4700 -2.9917999 -2.9917999 -0.009378829 -0.0028654817 -0.0011705955 -0.02410041 -2.9917999 0 4800 -2.9917999 -2.9917999 0.0013813834 0.00068626121 -0.00038938807 0.003847277 -2.9917999 0 4900 -2.9917999 -2.9917999 -0.00093167685 -0.0011639645 -0.0020238131 0.00039274701 -2.9917999 0 4920 -2.9917999 -2.9917999 1.8811361e-05 4.5056523e-05 2.0017235e-05 -8.6396755e-06 -2.9917999 0 Loop time of 24.6248 on 1 procs for 2459 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93427340384 -2.99179991418 -2.99179991418 Force two-norm initial, final = 0.900498 2.28486e-07 Force max component initial, final = 0.828106 6.15745e-08 Final line search alpha, max atom move = 0.5 3.07872e-08 Iterations, force evaluations = 2459 4900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.587 | 23.587 | 23.587 | 0.0 | 95.78 Neigh | 0.30711 | 0.30711 | 0.30711 | 0.0 | 1.25 Comm | 0.24381 | 0.24381 | 0.24381 | 0.0 | 0.99 Output | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4866 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561 ave 7561 max 7561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 193 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 : 4920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4920 -2.9917903 -2.9917903 0.034543197 -1.015285 1.0272326 0.091681933 -2.9917903 0 5000 -2.9917903 -2.9917903 0.00021795585 0.00075028691 0.00101814 -0.0011145594 -2.9917903 0 5100 -2.9917903 -2.9917903 0.00032437089 0.00040665658 0.00061727352 -5.081744e-05 -2.9917903 0 5200 -2.9917903 -2.9917903 1.9435262e-05 1.8971161e-05 2.8047311e-05 1.1287313e-05 -2.9917903 0 5275 -2.9917903 -2.9917903 1.4919727e-09 -1.4829961e-09 3.3250818e-09 2.6338324e-09 -2.9917903 0 Loop time of 3.67362 on 1 procs for 355 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9917902706 -2.99179033816 -2.99179033816 Force two-norm initial, final = 0.00198254 2.99358e-10 Force max component initial, final = 0.00140697 7.38579e-11 Final line search alpha, max atom move = 0.5 3.6929e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5276 | 3.5276 | 3.5276 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039847 | 0.039847 | 0.039847 | 0.0 | 1.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.02 Other | | 0.1054 | | | 2.87 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: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5275 -2.9917622 -2.9917622 0.10085024 -1.0034475 1.0383874 0.26761088 -2.9917622 0 5300 -2.9917623 -2.9917623 0.017384582 0.022021084 0.011249757 0.018882904 -2.9917623 0 5400 -2.9917623 -2.9917623 0.00013927145 0.00019073562 0.00021567623 1.1402498e-05 -2.9917623 0 5500 -2.9917623 -2.9917623 -6.3857674e-07 -6.7899824e-06 5.6456892e-05 -5.1582639e-05 -2.9917623 0 5600 -2.9917623 -2.9917623 -3.6604296e-07 -1.6092241e-07 -4.0490809e-07 -5.3229839e-07 -2.9917623 0 5700 -2.9917623 -2.9917623 1.2007152e-09 1.0909165e-09 5.4680461e-09 -2.956817e-09 -2.9917623 0 5761 -2.9917623 -2.9917623 7.2706943e-13 -1.2298274e-09 6.2310548e-09 -4.9990462e-09 -2.9917623 0 Loop time of 4.53958 on 1 procs for 486 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 = -2.99176217338 -2.99176227274 -2.99176227274 Force two-norm initial, final = 0.0020143 1.11892e-11 Force max component initial, final = 0.00142225 8.5342e-12 Final line search alpha, max atom move = 1 8.5342e-12 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3674 | 4.3674 | 4.3674 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050898 | 0.050898 | 0.050898 | 0.0 | 1.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.1202 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5761 -2.9917166 -2.9917166 0.1635934 -0.9895859 1.046759 0.43360707 -2.9917166 0 5800 -2.9917168 -2.9917168 -0.011777729 -0.01405728 -0.011300772 -0.0099751361 -2.9917168 0 5900 -2.9917168 -2.9917168 -0.00045020665 -0.00057942017 -0.0005143121 -0.00025688766 -2.9917168 0 6000 -2.9917168 -2.9917168 -8.4222454e-06 -9.5615682e-05 -3.1836563e-05 0.00010218551 -2.9917168 0 6100 -2.9917168 -2.9917168 6.1626208e-08 2.913379e-08 4.7571582e-08 1.0817325e-07 -2.9917168 0 6116 -2.9917168 -2.9917168 -1.6028073e-10 4.4700136e-09 -4.4052749e-09 -5.4558088e-10 -2.9917168 0 Loop time of 3.83385 on 1 procs for 355 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9917166161 -2.99171677372 -2.99171677372 Force two-norm initial, final = 0.00206761 2.62584e-11 Force max component initial, final = 0.00143373 6.12284e-12 Final line search alpha, max atom move = 0.5 3.06142e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7269 | 3.7269 | 3.7269 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 0.52 Output | 0.016336 | 0.016336 | 0.016336 | 0.0 | 0.43 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.02 Other | | 0.06997 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6116 -2.9916547 -2.9916547 0.22249691 -0.97394221 1.052337 0.58909589 -2.9916547 0 6200 -2.991655 -2.991655 0.0053944743 0.007451517 0.0096288067 -0.00089690078 -2.991655 0 6300 -2.991655 -2.991655 0.00048851152 0.00050947316 0.00048356771 0.00047249369 -2.991655 0 6378 -2.991655 -2.991655 1.1652783e-05 1.8416405e-05 1.470266e-05 1.839283e-06 -2.991655 0 Loop time of 3.16923 on 1 procs for 262 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 = -2.99165472813 -2.99165496496 -2.99165496496 Force two-norm initial, final = 0.00213605 3.24102e-08 Force max component initial, final = 0.00144138 2.52264e-08 Final line search alpha, max atom move = 1 2.52264e-08 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.066 | 3.066 | 3.066 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030473 | 0.030473 | 0.030473 | 0.0 | 0.96 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Other | | 0.0722 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6378 -2.9915777 -2.9915777 0.27737587 -0.95669824 1.0551783 0.73364752 -2.9915777 0 6400 -2.991578 -2.991578 0.064037385 0.0091850628 -0.073391991 0.25631908 -2.991578 0 6500 -2.991578 -2.991578 -0.00047540476 -0.00087792112 -0.0010980087 0.00054971553 -2.991578 0 6600 -2.991578 -2.991578 -0.0013447712 -0.001734171 -0.0012787663 -0.0010213763 -2.991578 0 6700 -2.991578 -2.991578 -1.5420483e-06 4.5644632e-07 -8.3042065e-07 -4.2521705e-06 -2.991578 0 6753 -2.991578 -2.991578 3.7772431e-07 2.3762713e-06 -5.8557733e-07 -6.5752103e-07 -2.991578 0 Loop time of 4.2469 on 1 procs for 375 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 = -2.99157768887 -2.9915780205 -2.9915780205 Force two-norm initial, final = 0.00221366 3.50499e-09 Force max component initial, final = 0.00144529 3.25501e-09 Final line search alpha, max atom move = 1 3.25501e-09 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1489 | 4.1489 | 4.1489 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.01 Other | | 0.07611 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6753 -2.9914867 -2.9914867 0.32805748 -0.93810291 1.0553062 0.86696913 -2.9914867 0 6800 -2.9914871 -2.9914871 -0.0058897131 0.013096682 -0.00058308219 -0.03018274 -2.9914871 0 6900 -2.9914871 -2.9914871 3.3892633e-05 -0.0030220314 -0.003001397 0.0061251063 -2.9914871 0 7000 -2.9914871 -2.9914871 0.0012635119 0.0036239394 0.0079756151 -0.007809019 -2.9914871 0 7100 -2.9914871 -2.9914871 -1.6873042e-05 -6.9896939e-05 -3.0614829e-05 4.9892643e-05 -2.9914871 0 7200 -2.9914871 -2.9914871 -7.3907761e-07 5.3142467e-08 -6.8357935e-07 -1.586796e-06 -2.9914871 0 7300 -2.9914871 -2.9914871 7.7809083e-08 4.9121316e-08 9.5031549e-08 8.9274382e-08 -2.9914871 0 7333 -2.9914871 -2.9914871 1.153439e-08 6.5126178e-08 8.7312233e-08 -1.1783524e-07 -2.9914871 0 Loop time of 5.51408 on 1 procs for 580 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 = -2.99148671057 -2.99148714746 -2.99148714746 Force two-norm initial, final = 0.00229534 2.20721e-10 Force max component initial, final = 0.00144549 1.61402e-10 Final line search alpha, max atom move = 1 1.61402e-10 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.347 | 5.347 | 5.347 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063172 | 0.063172 | 0.063172 | 0.0 | 1.15 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.02 Other | | 0.1028 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7333 -2.991383 -2.991383 0.37449237 -0.91829693 1.0528572 0.98891688 -2.991383 0 7400 -2.9913836 -2.9913836 -0.0093419225 -0.0092290668 -0.0017394549 -0.017057246 -2.9913836 0 7500 -2.9913836 -2.9913836 -0.00032453272 -0.00023530685 -0.0024540359 0.0017157446 -2.9913836 0 7600 -2.9913836 -2.9913836 0.00024900356 0.00034554749 0.00018576614 0.00021569703 -2.9913836 0 7700 -2.9913836 -2.9913836 1.517079e-07 9.5457764e-07 -1.0928736e-06 5.9341965e-07 -2.9913836 0 7800 -2.9913836 -2.9913836 -4.5450739e-08 -1.8813093e-07 1.2119238e-07 -6.9413669e-08 -2.9913836 0 7900 -2.9913836 -2.9913836 3.797685e-09 1.7254376e-08 -1.2118165e-08 6.2568438e-09 -2.9913836 0 8000 -2.9913836 -2.9913836 -1.3807082e-09 -5.8458902e-09 2.5823525e-09 -8.7858695e-10 -2.9913836 0 8037 -2.9913836 -2.9913836 -1.3239896e-10 1.3660357e-11 -2.591472e-10 -1.5171004e-10 -2.9913836 0 Loop time of 6.55085 on 1 procs for 704 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99138302229 -2.99138357019 -2.99138357019 Force two-norm initial, final = 0.00237698 6.53414e-13 Force max component initial, final = 0.00144216 3.54964e-13 Final line search alpha, max atom move = 0.5 1.77482e-13 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3997 | 6.3997 | 6.3997 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04037 | 0.04037 | 0.04037 | 0.0 | 0.62 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.02 Other | | 0.1093 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8037 -2.9912679 -2.9912679 0.45306466 -0.81220796 1.0664298 1.1049722 -2.9912679 0 8100 -2.9912686 -2.9912686 -0.051868963 -0.059081008 -0.10407885 0.0075529663 -2.9912686 0 8200 -2.9912686 -2.9912686 0.0017505056 0.0023389044 0.0047516197 -0.0018390074 -2.9912686 0 8300 -2.9912686 -2.9912686 -5.5475822e-05 -0.0018428858 -0.0027983037 0.004474762 -2.9912686 0 8395 -2.9912686 -2.9912686 3.9829931e-07 2.1399915e-05 2.9276636e-05 -4.9481653e-05 -2.9912686 0 Loop time of 3.35701 on 1 procs for 358 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99126792359 -2.99126858613 -2.99126858613 Force two-norm initial, final = 0.0024194 2.86512e-07 Force max component initial, final = 0.00151358 6.77791e-08 Final line search alpha, max atom move = 0.5 3.38895e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2134 | 3.2134 | 3.2134 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070264 | 0.070264 | 0.070264 | 0.0 | 2.09 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Other | | 0.07258 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8395 -2.9911427 -2.9911427 0.56373789 -0.70274448 1.0465873 1.3473708 -2.9911427 0 8400 -2.9911433 -2.9911433 -0.037484129 -0.15359544 0.14279255 -0.10164949 -2.9911433 0 8500 -2.9911436 -2.9911436 -0.00061726533 -0.0042521613 0.0050706444 -0.0026702791 -2.9911436 0 8600 -2.9911436 -2.9911436 0.00039803975 6.8736858e-05 0.0022739718 -0.0011485894 -2.9911436 0 8700 -2.9911436 -2.9911436 1.7035254e-05 2.7118984e-05 2.8134153e-05 -4.1473765e-06 -2.9911436 0 8709 -2.9911436 -2.9911436 1.885806e-06 6.4834168e-06 8.6514411e-07 -1.691143e-06 -2.9911436 0 Loop time of 3.11803 on 1 procs for 314 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99114273495 -2.99114356149 -2.99114356149 Force two-norm initial, final = 0.00257276 1.12726e-08 Force max component initial, final = 0.00184566 8.88175e-09 Final line search alpha, max atom move = 0.5 4.44087e-09 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0241 | 3.0241 | 3.0241 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 0.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.01 Other | | 0.06336 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8709 -2.9910091 -2.9910091 0.48689486 -0.85439403 1.0302692 1.2848094 -2.9910091 0 8800 -2.99101 -2.99101 0.012844281 0.01151623 0.011436919 0.015579694 -2.99101 0 8900 -2.99101 -2.99101 -0.0017584737 -0.00031119341 -0.0032383647 -0.001725863 -2.99101 0 9000 -2.99101 -2.99101 0.0006397863 0.0018053937 0.00052097281 -0.00040700763 -2.99101 0 9064 -2.99101 -2.99101 -6.4604988e-08 -1.6204274e-07 6.2473169e-08 -9.4245394e-08 -2.99101 0 Loop time of 4.11545 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99100909042 -2.99100996543 -2.99100996543 Force two-norm initial, final = 0.00259174 1.26038e-08 Force max component initial, final = 0.00176002 2.80941e-09 Final line search alpha, max atom move = 0.5 1.40471e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0024 | 4.0024 | 4.0024 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033916 | 0.033916 | 0.033916 | 0.0 | 0.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.02 Other | | 0.07842 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9064 -2.9908675 -2.9908675 0.51639336 -0.83148297 1.0186793 1.3619838 -2.9908675 0 9100 -2.9908684 -2.9908684 -0.03343427 -0.04082075 -0.14780356 0.088321497 -2.9908684 0 9200 -2.9908685 -2.9908685 0.015731672 0.0010200215 -0.005187536 0.051362531 -2.9908685 0 9300 -2.9908685 -2.9908685 -0.0011983823 -0.00049899385 -0.001983516 -0.0011126369 -2.9908685 0 9400 -2.9908685 -2.9908685 -0.00030294172 -0.00012400695 -0.0025538681 0.0017690498 -2.9908685 0 9500 -2.9908685 -2.9908685 0.0003593422 0.00065291291 0.00082151188 -0.00039639819 -2.9908685 0 9600 -2.9908685 -2.9908685 -8.6781103e-05 -4.1611167e-05 -0.00011976194 -9.8970198e-05 -2.9908685 0 9700 -2.9908685 -2.9908685 -2.8542315e-07 -8.6797617e-07 -2.1046285e-06 2.1163353e-06 -2.9908685 0 9790 -2.9908685 -2.9908685 -1.3894686e-09 -4.5963008e-09 -3.9725277e-10 8.2514773e-10 -2.9908685 0 Loop time of 7.65481 on 1 procs for 726 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99086749564 -2.990868468 -2.990868468 Force two-norm initial, final = 0.0026486 4.00821e-11 Force max component initial, final = 0.00186579 7.63164e-12 Final line search alpha, max atom move = 0.5 3.81582e-12 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4006 | 7.4006 | 7.4006 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040383 | 0.040383 | 0.040383 | 0.0 | 0.53 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.02 Other | | 0.2124 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9790 -2.9907194 -2.9907194 0.61455686 -0.73661555 1.1076745 1.4726116 -2.9907194 0 9800 -2.9907203 -2.9907203 -0.15257739 -0.37802182 -0.11596912 0.036258778 -2.9907203 0 9900 -2.9907205 -2.9907205 -0.0013995813 -0.00038039926 -0.0021078506 -0.0017104941 -2.9907205 0 10000 -2.9907205 -2.9907205 -0.00044981333 0.00023035654 -7.0713666e-05 -0.0015090829 -2.9907205 0 10100 -2.9907205 -2.9907205 -5.3689717e-07 -1.5661434e-06 9.0947572e-07 -9.5402378e-07 -2.9907205 0 10144 -2.9907205 -2.9907205 2.1037143e-08 6.3917974e-07 -3.0599886e-07 -2.7006944e-07 -2.9907205 0 Loop time of 3.55223 on 1 procs for 354 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99071938444 -2.9907204778 -2.9907204778 Force two-norm initial, final = 0.00277727 1.11851e-09 Force max component initial, final = 0.0020174 8.75704e-10 Final line search alpha, max atom move = 0.5 4.37852e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4654 | 3.4654 | 3.4654 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.56 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.02 Other | | 0.06628 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10144 -2.9905659 -2.9905659 0.6721339 -0.70408723 1.0874828 1.6330061 -2.9905659 0 10200 -2.9905671 -2.9905671 -0.064960672 -0.094304388 -0.039099035 -0.061478593 -2.9905671 0 10300 -2.9905672 -2.9905672 0.00020772556 -0.0088297635 0.010163391 -0.00071045053 -2.9905672 0 10400 -2.9905672 -2.9905672 0.0021957025 0.0011571859 0.0035344441 0.0018954775 -2.9905672 0 10500 -2.9905672 -2.9905672 1.4745017e-05 -2.3178052e-05 0.00011537207 -4.7958966e-05 -2.9905672 0 10526 -2.9905672 -2.9905672 -1.9135483e-06 -3.0399531e-06 8.0226399e-07 -3.5029558e-06 -2.9905672 0 Loop time of 4.36926 on 1 procs for 382 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99056594993 -2.99056716505 -2.99056716505 Force two-norm initial, final = 0.00291633 8.4381e-09 Force max component initial, final = 0.00223721 4.79899e-09 Final line search alpha, max atom move = 0.5 2.3995e-09 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2303 | 4.2303 | 4.2303 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 0.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.02 Other | | 0.1026 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10526 -2.9904082 -2.9904082 0.72596874 -0.68373172 0.97906768 1.8825703 -2.9904082 0 10600 -2.9904095 -2.9904095 0.040111265 -0.0627487 -1.2901576e-05 0.1830954 -2.9904095 0 10700 -2.9904095 -2.9904095 0.012336472 0.011346258 0.014303508 0.01135965 -2.9904095 0 10800 -2.9904095 -2.9904095 0.00054096906 0.0016525968 0.0022964124 -0.002326102 -2.9904095 0 10821 -2.9904095 -2.9904095 -0.00046688893 -0.00048026575 -0.0006854506 -0.00023495044 -2.9904095 0 Loop time of 3.16757 on 1 procs for 295 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99040818724 -2.99040953623 -2.99040953623 Force two-norm initial, final = 0.0031149 1.20626e-06 Force max component initial, final = 0.00257921 9.39117e-07 Final line search alpha, max atom move = 1 9.39117e-07 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0253 | 3.0253 | 3.0253 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059703 | 0.059703 | 0.059703 | 0.0 | 1.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.02 Other | | 0.08197 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10821 -2.9902472 -2.9902472 0.59285787 -0.73584741 0.95078732 1.5636337 -2.9902472 0 10900 -2.9902485 -2.9902485 0.019342187 0.074549123 0.030935957 -0.04745852 -2.9902485 0 11000 -2.9902485 -2.9902485 0.0012776297 0.0013115934 0.0025727961 -5.1500452e-05 -2.9902485 0 11100 -2.9902485 -2.9902485 3.9504274e-05 4.2536742e-05 0.00011124583 -3.5269746e-05 -2.9902485 0 11200 -2.9902485 -2.9902485 -5.5359885e-07 -7.6593763e-07 -1.1350292e-07 -7.81356e-07 -2.9902485 0 11300 -2.9902485 -2.9902485 -6.6349157e-08 -1.3955105e-07 -3.4776068e-08 -2.4720349e-08 -2.9902485 0 11400 -2.9902485 -2.9902485 3.7223325e-12 2.4954835e-11 3.1011515e-11 -4.4799353e-11 -2.9902485 0 11430 -2.9902485 -2.9902485 -2.5500152e-11 -4.4293745e-11 1.8843367e-11 -5.1050079e-11 -2.9902485 0 Loop time of 6.7302 on 1 procs for 609 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99024724631 -2.990248496 -2.990248496 Force two-norm initial, final = 0.00277166 1.2193e-13 Force max component initial, final = 0.00214234 6.99432e-14 Final line search alpha, max atom move = 0.5 3.49716e-14 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5108 | 6.5108 | 6.5108 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03647 | 0.03647 | 0.03647 | 0.0 | 0.54 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.02 Other | | 0.1816 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11430 -2.9900834 -2.9900834 0.60427309 -0.71137964 0.93172586 1.5924731 -2.9900834 0 11500 -2.9900847 -2.9900847 0.013404861 -0.018111985 0.06367726 -0.0053506907 -2.9900847 0 11600 -2.9900847 -2.9900847 0.0055069123 0.016291498 -0.026756273 0.026985512 -2.9900847 0 11700 -2.9900847 -2.9900847 -0.0036200883 -0.0036249968 -0.0013990768 -0.0058361912 -2.9900847 0 11800 -2.9900847 -2.9900847 -0.00061459451 -0.0019701374 -0.0016392042 0.001765558 -2.9900847 0 11900 -2.9900847 -2.9900847 -0.0013525499 -0.0015849415 -0.0016169558 -0.00085575227 -2.9900847 0 12000 -2.9900847 -2.9900847 -0.00039819275 -0.00019777924 -0.00019825917 -0.00079853985 -2.9900847 0 12100 -2.9900847 -2.9900847 -1.125354e-05 8.1748656e-05 6.6870508e-05 -0.00018237979 -2.9900847 0 12137 -2.9900847 -2.9900847 -4.6576295e-06 -1.4120129e-05 8.0796306e-06 -7.9323902e-06 -2.9900847 0 Loop time of 7.09499 on 1 procs for 707 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99008341126 -2.99008470064 -2.99008470064 Force two-norm initial, final = 0.00278079 3.09076e-08 Force max component initial, final = 0.00218193 1.9348e-08 Final line search alpha, max atom move = 0.5 9.67399e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8833 | 6.8833 | 6.8833 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057434 | 0.057434 | 0.057434 | 0.0 | 0.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.02 Other | | 0.1527 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12137 -2.9899177 -2.9899177 0.61203155 -0.68742144 0.91076723 1.6127489 -2.9899177 0 12200 -2.989919 -2.989919 0.0035367175 0.0035758264 -0.00507918 0.012113506 -2.989919 0 12300 -2.989919 -2.989919 0.00058194352 0.0015213801 -0.00035778408 0.0005822345 -2.989919 0 12400 -2.989919 -2.989919 -0.0010464919 -0.0026302855 -0.00094402983 0.00043483947 -2.989919 0 12493 -2.989919 -2.989919 3.2400905e-08 4.2139975e-07 -6.4415985e-08 -2.5978105e-07 -2.989919 0 Loop time of 2.83072 on 1 procs for 356 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98991770369 -2.98991901997 -2.98991901997 Force two-norm initial, final = 0.00278011 1.44253e-08 Force max component initial, final = 0.00220978 2.38741e-09 Final line search alpha, max atom move = 0.5 1.19371e-09 Iterations, force evaluations = 356 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7576 | 2.7576 | 2.7576 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.68 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.02 Other | | 0.05304 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12493 -2.9897511 -2.9897511 0.6895961 -0.63752153 1.0366894 1.6696204 -2.9897511 0 12500 -2.9897521 -2.9897521 -0.079759474 -0.014688952 -0.23994634 0.015356868 -2.9897521 0 12600 -2.9897525 -2.9897525 -0.020486854 -0.039462782 -0.014065012 -0.0079327664 -2.9897525 0 12700 -2.9897525 -2.9897525 0.00047471958 0.0011323676 0.0025354126 -0.0022436215 -2.9897525 0 12800 -2.9897525 -2.9897525 0.00087793971 0.0014438011 -0.0033340713 0.0045240893 -2.9897525 0 12900 -2.9897525 -2.9897525 -0.0013708213 -0.0017261148 -0.0015464296 -0.00083991945 -2.9897525 0 13000 -2.9897525 -2.9897525 -0.00016514732 -0.00013787185 -6.2981131e-05 -0.000294589 -2.9897525 0 13100 -2.9897525 -2.9897525 -9.1212202e-05 0.00010084563 0.00018471035 -0.00055919258 -2.9897525 0 13189 -2.9897525 -2.9897525 -4.9875663e-05 -3.7672753e-05 3.6298934e-05 -0.00014825317 -2.9897525 0 Loop time of 6.37254 on 1 procs for 696 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9897510988 -2.98975247038 -2.98975247038 Force two-norm initial, final = 0.00290296 2.16071e-07 Force max component initial, final = 0.00228779 2.03142e-07 Final line search alpha, max atom move = 1 2.03142e-07 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1781 | 6.1781 | 6.1781 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03863 | 0.03863 | 0.03863 | 0.0 | 0.61 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.02 Other | | 0.1544 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13189 -2.9895843 -2.9895843 0.6183292 -0.63950124 0.86486975 1.6296191 -2.9895843 0 13200 -2.9895854 -2.9895854 -0.0067652252 -0.20505439 -0.085511394 0.27027011 -2.9895854 0 13300 -2.9895856 -2.9895856 0.00026544912 0.0011811361 0.00018166909 -0.0005664578 -2.9895856 0 13400 -2.9895856 -2.9895856 -0.0024012322 -0.0026493313 -0.0017968236 -0.0027575418 -2.9895856 0 13500 -2.9895856 -2.9895856 -6.2418823e-07 -2.2851153e-06 -1.9405431e-06 2.3530937e-06 -2.9895856 0 13544 -2.9895856 -2.9895856 9.343594e-10 -3.6513338e-08 2.1865628e-08 1.7450787e-08 -2.9895856 0 Loop time of 3.66619 on 1 procs for 355 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98958427659 -2.9895856105 -2.9895856105 Force two-norm initial, final = 0.00275082 6.03141e-10 Force max component initial, final = 0.00223307 1.6449e-10 Final line search alpha, max atom move = 0.5 8.22449e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036748 | 0.036748 | 0.036748 | 0.0 | 1.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.02 Other | | 0.1016 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13544 -2.9894179 -2.9894179 0.72713554 -0.59207196 0.99557034 1.7779082 -2.9894179 0 13600 -2.9894193 -2.9894193 0.048806973 0.056157279 0.047282437 0.042981202 -2.9894193 0 13700 -2.9894193 -2.9894193 -0.0028042492 -0.006099511 -0.0040624435 0.0017492069 -2.9894193 0 13800 -2.9894193 -2.9894193 -0.00052335506 0.0040219522 0.0096495641 -0.015241582 -2.9894193 0 13899 -2.9894193 -2.9894193 -1.4635747e-08 2.3806912e-07 -3.7748865e-07 9.5512282e-08 -2.9894193 0 Loop time of 4.52639 on 1 procs for 355 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98941789386 -2.98941930977 -2.98941930977 Force two-norm initial, final = 0.00297826 7.93418e-08 Force max component initial, final = 0.00243636 1.47086e-08 Final line search alpha, max atom move = 0.5 7.35431e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4029 | 4.4029 | 4.4029 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033412 | 0.033412 | 0.033412 | 0.0 | 0.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.08926 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13899 -2.9892529 -2.9892529 0.61401433 -0.59191019 0.81537263 1.6185806 -2.9892529 0 13900 -2.9892529 -2.9892529 -0.39470335 -0.65845685 -0.24323846 -0.28241474 -2.9892529 0 14000 -2.9892542 -2.9892542 -0.008197526 0.010247894 -0.055532788 0.020692317 -2.9892542 0 14100 -2.9892542 -2.9892542 0.0029354694 0.0024601911 0.0037814128 0.0025648043 -2.9892542 0 14200 -2.9892542 -2.9892542 -0.00010002973 0.00014290981 -0.00042008344 -2.2915557e-05 -2.9892542 0 14252 -2.9892542 -2.9892542 -1.2615027e-05 -1.5524286e-05 -9.4826232e-06 -1.2838173e-05 -2.9892542 0 Loop time of 3.23968 on 1 procs for 353 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98925286225 -2.98925417007 -2.98925417007 Force two-norm initial, final = 0.00268837 3.67269e-08 Force max component initial, final = 0.00221812 2.12759e-08 Final line search alpha, max atom move = 0.5 1.06379e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1599 | 3.1599 | 3.1599 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 0.77 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.02 Other | | 0.05417 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14252 -2.9890894 -2.9890894 0.60861747 -0.56871092 0.79009281 1.6044705 -2.9890894 0 14300 -2.9890907 -2.9890907 -0.0056610858 -0.061861571 -0.0018739461 0.04675226 -2.9890907 0 14400 -2.9890907 -2.9890907 -0.018111331 -0.017255063 -0.028868403 -0.0082105272 -2.9890907 0 14500 -2.9890907 -2.9890907 -0.0020147591 -0.0019852561 0.00012773192 -0.0041867533 -2.9890907 0 14600 -2.9890907 -2.9890907 4.2999382e-05 0.00088871657 0.00080397714 -0.0015636956 -2.9890907 0 14632 -2.9890907 -2.9890907 -0.00075867651 -0.0007745447 -0.00068334044 -0.00081814438 -2.9890907 0 Loop time of 3.04978 on 1 procs for 380 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 = -2.98908940075 -2.98909068205 -2.98909068205 Force two-norm initial, final = 0.00264722 1.93336e-06 Force max component initial, final = 0.00219886 1.12122e-06 Final line search alpha, max atom move = 1 1.12122e-06 Iterations, force evaluations = 380 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9633 | 2.9633 | 2.9633 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 0.69 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.02 Other | | 0.06454 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14632 -2.9889282 -2.9889282 0.60038136 -0.54648027 0.76357779 1.5840466 -2.9889282 0 14700 -2.9889294 -2.9889294 -0.011014057 -0.017820862 -0.010421933 -0.0047993772 -2.9889294 0 14800 -2.9889294 -2.9889294 -0.001986269 -0.0022508224 -0.0013672243 -0.0023407602 -2.9889294 0 14900 -2.9889294 -2.9889294 -0.001069372 -0.00082131575 -5.8634744e-05 -0.0023281656 -2.9889294 0 15000 -2.9889294 -2.9889294 6.0925034e-05 0.00015919969 4.2653678e-05 -1.9078262e-05 -2.9889294 0 15038 -2.9889294 -2.9889294 6.964803e-05 1.9679052e-05 7.2910012e-05 0.00011635503 -2.9889294 0 Loop time of 4.01699 on 1 procs for 406 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 = -2.98892815571 -2.98892940193 -2.98892940193 Force two-norm initial, final = 0.00259843 1.91144e-07 Force max component initial, final = 0.00217095 1.59464e-07 Final line search alpha, max atom move = 1 1.59464e-07 Iterations, force evaluations = 406 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.882 | 3.882 | 3.882 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03941 | 0.03941 | 0.03941 | 0.0 | 0.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09477 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15038 -2.9887696 -2.9887696 0.59178026 -0.52294164 0.73801225 1.5602702 -2.9887696 0 15100 -2.9887708 -2.9887708 0.017454166 -0.008831103 0.010041757 0.051151845 -2.9887708 0 15200 -2.9887708 -2.9887708 0.00087823634 0.005950667 -0.0090137973 0.0056978393 -2.9887708 0 15300 -2.9887708 -2.9887708 -0.0027000497 -0.0014490685 -0.0043738438 -0.0022772366 -2.9887708 0 15400 -2.9887708 -2.9887708 -9.0197019e-05 -8.5913658e-05 -0.0010835888 0.00089891138 -2.9887708 0 15500 -2.9887708 -2.9887708 -2.9427174e-06 0.00014345976 -9.6760804e-05 -5.5527108e-05 -2.9887708 0 15600 -2.9887708 -2.9887708 2.0954334e-06 3.2201365e-06 8.0837156e-06 -5.0175519e-06 -2.9887708 0 15700 -2.9887708 -2.9887708 2.2737889e-08 -3.0537161e-08 6.3925402e-08 3.4825425e-08 -2.9887708 0 15744 -2.9887708 -2.9887708 -4.7727611e-11 -5.0803827e-12 -1.9575792e-10 5.7655468e-11 -2.9887708 0 Loop time of 8.75285 on 1 procs for 706 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98876963521 -2.98877084046 -2.98877084046 Force two-norm initial, final = 0.0025455 3.00509e-11 Force max component initial, final = 0.00213844 6.63736e-12 Final line search alpha, max atom move = 0.5 3.31868e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.475 | 8.475 | 8.475 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.49 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.02 Other | | 0.2337 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15744 -2.9886143 -2.9886143 0.58048744 -0.50046461 0.71120043 1.5307265 -2.9886143 0 15800 -2.9886154 -2.9886154 -0.027013825 -0.0037425275 -0.12595874 0.048659792 -2.9886154 0 15900 -2.9886155 -2.9886155 -0.0057856663 -0.012616325 0.0085348887 -0.013275563 -2.9886155 0 16000 -2.9886155 -2.9886155 0.0050207301 0.010231609 0.0016938531 0.0031367281 -2.9886155 0 16100 -2.9886155 -2.9886155 -0.0012984165 -0.00074998895 -0.0022194417 -0.00092581892 -2.9886155 0 16200 -2.9886155 -2.9886155 -0.00015171754 -8.1393149e-05 -0.00027807406 -9.5685411e-05 -2.9886155 0 16300 -2.9886155 -2.9886155 0.00014512267 -0.00037310704 0.00051234757 0.00029612748 -2.9886155 0 16400 -2.9886155 -2.9886155 1.9947416e-06 8.3651822e-06 -7.6243101e-07 -1.6185263e-06 -2.9886155 0 16500 -2.9886155 -2.9886155 -1.0066236e-08 -2.1133626e-06 -1.2792925e-07 2.2110931e-06 -2.9886155 0 16600 -2.9886155 -2.9886155 -4.1255296e-07 -1.2200049e-06 -6.2083447e-07 6.0318047e-07 -2.9886155 0 16700 -2.9886155 -2.9886155 -1.6575569e-07 -2.0892288e-07 -2.1355267e-07 -7.4791526e-08 -2.9886155 0 16769 -2.9886155 -2.9886155 7.7103313e-09 6.245312e-09 1.7325776e-10 1.6712424e-08 -2.9886155 0 Loop time of 12.8889 on 1 procs for 1025 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 = -2.98861430815 -2.98861546573 -2.98861546573 Force two-norm initial, final = 0.00248549 2.96575e-11 Force max component initial, final = 0.00209802 2.29059e-11 Final line search alpha, max atom move = 1 2.29059e-11 Iterations, force evaluations = 1025 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090673 | 0.090673 | 0.090673 | 0.0 | 0.70 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.02 Other | | 0.2651 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16769 -2.9884626 -2.9884626 0.56761654 -0.47822314 0.68411325 1.4969595 -2.9884626 0 16800 -2.9884637 -2.9884637 -0.012185249 -0.0057241422 0.033778738 -0.064610342 -2.9884637 0 16900 -2.9884637 -2.9884637 -0.00084568317 -0.0022572633 0.00086155984 -0.001141346 -2.9884637 0 17000 -2.9884637 -2.9884637 -0.00027068459 0.00028895232 -0.00013558164 -0.00096542445 -2.9884637 0 17100 -2.9884637 -2.9884637 -6.4345965e-06 7.1150972e-06 -2.3112345e-05 -3.3065416e-06 -2.9884637 0 17181 -2.9884637 -2.9884637 2.872599e-07 -5.3170163e-07 5.302389e-07 8.6324244e-07 -2.9884637 0 Loop time of 4.16103 on 1 procs for 412 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98846260081 -2.98846370555 -2.98846370555 Force two-norm initial, final = 0.00242031 2.55369e-09 Force max component initial, final = 0.00205181 1.1832e-09 Final line search alpha, max atom move = 0.5 5.91598e-10 Iterations, force evaluations = 412 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0302 | 4.0302 | 4.0302 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.60 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.02 Other | | 0.105 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17181 -2.9883149 -2.9883149 0.55323391 -0.4562399 0.65673747 1.4592042 -2.9883149 0 17200 -2.9883159 -2.9883159 -0.042776542 9.0483357e-05 0.0053876257 -0.13380774 -2.9883159 0 17300 -2.9883159 -2.9883159 0.0012940234 0.0027031022 0.0025586218 -0.0013796537 -2.9883159 0 17400 -2.988316 -2.988316 0.00019774849 0.00021551253 0.0001157768 0.00026195613 -2.988316 0 17407 -2.988316 -2.988316 0.00010925584 3.2560143e-05 0.00011674463 0.00017846276 -2.988316 0 Loop time of 2.48555 on 1 procs for 226 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 = -2.98831490243 -2.98831595011 -2.98831595011 Force two-norm initial, final = 0.00235021 3.60164e-07 Force max component initial, final = 0.00200013 2.44617e-07 Final line search alpha, max atom move = 1 2.44617e-07 Iterations, force evaluations = 226 451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3928 | 2.3928 | 2.3928 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 0.57 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.02 Other | | 0.07797 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17407 -2.9881716 -2.9881716 0.5375783 -0.43448311 0.62924487 1.4179731 -2.9881716 0 17500 -2.9881726 -2.9881726 -0.01693905 -0.03439006 -0.047513404 0.031086313 -2.9881726 0 17600 -2.9881726 -2.9881726 -0.00031393516 0.00060014639 0.0013457665 -0.0028877183 -2.9881726 0 17700 -2.9881726 -2.9881726 6.9096231e-05 -0.00019903575 -0.00021736481 0.00062368925 -2.9881726 0 17760 -2.9881726 -2.9881726 2.621277e-06 7.8883987e-06 7.3445945e-06 -7.3691622e-06 -2.9881726 0 Loop time of 3.895 on 1 procs for 353 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98817156632 -2.98817255449 -2.98817255449 Force two-norm initial, final = 0.00227586 3.18294e-08 Force max component initial, final = 0.00194368 1.08135e-08 Final line search alpha, max atom move = 0.5 5.40674e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7542 | 3.7542 | 3.7542 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03361 | 0.03361 | 0.03361 | 0.0 | 0.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.02 Other | | 0.1065 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17760 -2.9880329 -2.9880329 0.52043567 -0.41303343 0.60132875 1.3730117 -2.9880329 0 17800 -2.9880338 -2.9880338 0.03477539 0.034706372 0.0071117839 0.062508013 -2.9880338 0 17900 -2.9880338 -2.9880338 -0.0010967763 -0.00088828493 -0.00012570001 -0.0022763438 -2.9880338 0 18000 -2.9880338 -2.9880338 4.9557514e-05 7.3785759e-05 3.9281647e-05 3.5605135e-05 -2.9880338 0 18100 -2.9880338 -2.9880338 -4.3213919e-07 -1.6876239e-06 -2.5192351e-06 2.9104414e-06 -2.9880338 0 18123 -2.9880338 -2.9880338 -7.2081935e-10 -2.2780527e-09 5.7558785e-08 -5.744319e-08 -2.9880338 0 Loop time of 3.74853 on 1 procs for 363 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9880329167 -2.98803384116 -2.98803384116 Force two-norm initial, final = 0.00219681 2.96786e-10 Force max component initial, final = 0.00188211 7.89027e-11 Final line search alpha, max atom move = 0.5 3.94513e-11 Iterations, force evaluations = 363 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.619 | 3.619 | 3.619 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036678 | 0.036678 | 0.036678 | 0.0 | 0.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.02 Other | | 0.09209 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18123 -2.9878992 -2.9878992 0.50224556 -0.39181978 0.57336955 1.3251869 -2.9878992 0 18200 -2.9879001 -2.9879001 -0.0084117889 -0.036199982 0.0018078882 0.0091567271 -2.9879001 0 18300 -2.9879001 -2.9879001 -0.00083188498 0.00072430085 2.091357e-06 -0.0032220472 -2.9879001 0 18400 -2.9879001 -2.9879001 -0.00019289493 -0.00021198426 -0.00061500307 0.00024830253 -2.9879001 0 18478 -2.9879001 -2.9879001 -1.7059019e-08 -8.1200216e-07 4.9218452e-07 2.6864058e-07 -2.9879001 0 Loop time of 4.19041 on 1 procs for 355 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98789924248 -2.98790010234 -2.98790010234 Force two-norm initial, final = 0.00211426 7.17071e-08 Force max component initial, final = 0.00181661 1.66018e-08 Final line search alpha, max atom move = 0.5 8.3009e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0352 | 4.0352 | 4.0352 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049133 | 0.049133 | 0.049133 | 0.0 | 1.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.1052 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18478 -2.9877708 -2.9877708 0.48300803 -0.37084386 0.54530592 1.274562 -2.9877708 0 18500 -2.9877716 -2.9877716 -0.13800798 -0.080485128 -0.20734878 -0.12619003 -2.9877716 0 18600 -2.9877716 -2.9877716 0.0003697531 0.00034048035 0.0013250879 -0.00055630891 -2.9877716 0 18700 -2.9877716 -2.9877716 -6.1124937e-06 -4.9054809e-06 -1.7184138e-05 3.7521376e-06 -2.9877716 0 18722 -2.9877716 -2.9877716 5.7690899e-07 5.2350902e-07 -6.899699e-07 1.8971878e-06 -2.9877716 0 Loop time of 3.47359 on 1 procs for 244 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98777080781 -2.98777160234 -2.98777160234 Force two-norm initial, final = 0.00202824 3.4666e-09 Force max component initial, final = 0.00174726 2.60079e-09 Final line search alpha, max atom move = 0.5 1.30039e-09 Iterations, force evaluations = 244 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3589 | 3.3589 | 3.3589 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 0.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.01 Other | | 0.08314 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18722 -2.9876479 -2.9876479 0.46281543 -0.3501016 0.51715719 1.2213907 -2.9876479 0 18800 -2.9876486 -2.9876486 -0.0071391627 0.019923139 -0.010747156 -0.030593471 -2.9876486 0 18900 -2.9876486 -2.9876486 -0.0021671784 -0.00024853683 -0.0043851193 -0.001867879 -2.9876486 0 19000 -2.9876486 -2.9876486 0.0010224859 -0.00024759324 0.0022949732 0.0010200778 -2.9876486 0 19078 -2.9876486 -2.9876486 -1.3922668e-05 -9.3277169e-06 -1.5920614e-05 -1.6519673e-05 -2.9876486 0 Loop time of 4.33073 on 1 procs for 356 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98764785113 -2.98764857971 -2.98764857971 Force two-norm initial, final = 0.00193907 3.66104e-07 Force max component initial, final = 0.00167442 1.00984e-07 Final line search alpha, max atom move = 0.5 5.04918e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2124 | 4.2124 | 4.2124 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.51 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.09538 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19078 -2.9875306 -2.9875306 0.44174528 -0.32960131 0.48894278 1.1658944 -2.9875306 0 19100 -2.9875312 -2.9875312 -0.0060653998 -0.0062291605 -0.004197263 -0.007769776 -2.9875312 0 19200 -2.9875312 -2.9875312 -0.0030994528 -0.0014568086 -0.0022418621 -0.0055996877 -2.9875312 0 19300 -2.9875312 -2.9875312 5.6596372e-05 -0.0016006865 0.00076554039 0.0010049352 -2.9875312 0 19358 -2.9875312 -2.9875312 1.9800843e-05 2.2434174e-05 -2.7990407e-05 6.4958761e-05 -2.9875312 0 Loop time of 2.65418 on 1 procs for 280 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98753058551 -2.98753124933 -2.98753124933 Force two-norm initial, final = 0.00184702 1.55732e-07 Force max component initial, final = 0.00159838 8.90548e-08 Final line search alpha, max atom move = 1 8.90548e-08 Iterations, force evaluations = 280 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5372 | 2.5372 | 2.5372 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 0.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.02 Other | | 0.0996 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19358 -2.9874192 -2.9874192 0.41993623 -0.30927454 0.46069324 1.10839 -2.9874192 0 19400 -2.9874198 -2.9874198 0.0086783415 0.010186473 0.0013489528 0.014499599 -2.9874198 0 19500 -2.9874198 -2.9874198 0.0093171426 0.018425924 0.012385199 -0.0028596953 -2.9874198 0 19600 -2.9874198 -2.9874198 0.0040365057 0.0057008846 0.0071485181 -0.00073988551 -2.9874198 0 19700 -2.9874198 -2.9874198 0.0002075923 8.0157135e-05 0.00047758264 6.5037129e-05 -2.9874198 0 19728 -2.9874198 -2.9874198 3.353508e-06 4.6868768e-05 -0.00011977801 8.2969765e-05 -2.9874198 0 Loop time of 4.38191 on 1 procs for 370 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98741920566 -2.98741980428 -2.98741980428 Force two-norm initial, final = 0.00175248 5.14111e-07 Force max component initial, final = 0.00151959 1.64217e-07 Final line search alpha, max atom move = 0.5 8.21087e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2551 | 4.2551 | 4.2551 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.51 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.02 Other | | 0.1035 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19728 -2.9873139 -2.9873139 0.39737134 -0.28916444 0.43235118 1.0489273 -2.9873139 0 19800 -2.9873144 -2.9873144 0.0013716131 0.0089266511 -0.00071142019 -0.0041003915 -2.9873144 0 19900 -2.9873144 -2.9873144 -0.00046486625 -0.00070964205 -0.00019530867 -0.00048964803 -2.9873144 0 20000 -2.9873144 -2.9873144 -1.7748745e-05 -5.2383577e-06 -0.00020564425 0.00015763637 -2.9873144 0 20088 -2.9873144 -2.9873144 2.7406932e-07 2.8630158e-07 7.8552896e-07 -2.4962259e-07 -2.9873144 0 Loop time of 4.61675 on 1 procs for 360 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98731388274 -2.98731441777 -2.98731441777 Force two-norm initial, final = 0.00165551 2.70714e-09 Force max component initial, final = 0.0014381 1.077e-09 Final line search alpha, max atom move = 0.5 5.38499e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4524 | 4.4524 | 4.4524 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 0.91 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1218 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20088 -2.9872151 -2.9872151 0.44662476 -0.11334204 0.42057525 1.0326411 -2.9872151 0 20100 -2.9872156 -2.9872156 -0.0065689873 -0.018188569 0.02194214 -0.023460532 -2.9872156 0 20200 -2.9872156 -2.9872156 0.004993178 0.0035761997 0.0098923968 0.0015109374 -2.9872156 0 20300 -2.9872156 -2.9872156 0.00014998153 0.00012746047 0.00015166779 0.00017081631 -2.9872156 0 20400 -2.9872156 -2.9872156 1.0210291e-05 1.4246754e-05 -1.4857581e-05 3.1241699e-05 -2.9872156 0 20441 -2.9872156 -2.9872156 4.4413101e-07 9.2858271e-07 1.061959e-06 -6.5814872e-07 -2.9872156 0 Loop time of 4.34201 on 1 procs for 353 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98721514794 -2.98721564426 -2.98721564426 Force two-norm initial, final = 0.00158424 7.33622e-09 Force max component initial, final = 0.00141581 1.73211e-09 Final line search alpha, max atom move = 0.5 8.66053e-10 Iterations, force evaluations = 353 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2532 | 4.2532 | 4.2532 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.53 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.06475 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20441 -2.9871228 -2.9871228 0.34979277 -0.25064805 0.37573646 0.92428989 -2.9871228 0 20500 -2.9871232 -2.9871232 -0.0011469143 0.0039863227 -0.0044151099 -0.0030119557 -2.9871232 0 20600 -2.9871232 -2.9871232 -0.0040450661 -0.0068207118 -0.0022648146 -0.0030496718 -2.9871232 0 20700 -2.9871232 -2.9871232 0.00076093351 -0.00091473101 0.0022245238 0.00097300777 -2.9871232 0 20731 -2.9871232 -2.9871232 -0.00090904425 -0.0011678736 -0.00069596522 -0.00086329391 -2.9871232 0 Loop time of 3.22642 on 1 procs for 290 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 = -2.98712282373 -2.98712323961 -2.98712323961 Force two-norm initial, final = 0.00145489 2.21705e-06 Force max component initial, final = 0.00126729 1.60131e-06 Final line search alpha, max atom move = 1 1.60131e-06 Iterations, force evaluations = 290 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1272 | 3.1272 | 3.1272 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.57 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.02 Other | | 0.08017 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20731 -2.9870369 -2.9870369 0.32463322 -0.2322914 0.34684502 0.85934603 -2.9870369 0 20800 -2.9870373 -2.9870373 -0.0027492968 0.0050816395 -0.015971421 0.0026418913 -2.9870373 0 20900 -2.9870373 -2.9870373 0.0011191425 0.0017095261 -0.00034770737 0.0019956088 -2.9870373 0 21000 -2.9870373 -2.9870373 -2.5004975e-06 0.00019978761 2.2055568e-05 -0.00022934467 -2.9870373 0 21100 -2.9870373 -2.9870373 -2.1735196e-07 9.375562e-08 1.0502065e-06 -1.796018e-06 -2.9870373 0 21200 -2.9870373 -2.9870373 -2.9552995e-07 -4.2334997e-08 -1.3683176e-06 5.2406276e-07 -2.9870373 0 21300 -2.9870373 -2.9870373 1.541722e-08 1.8096317e-08 3.458329e-08 -6.427947e-09 -2.9870373 0 21400 -2.9870373 -2.9870373 -4.8481194e-09 -8.36474e-09 -4.1218872e-09 -2.0577311e-09 -2.9870373 0 21442 -2.9870373 -2.9870373 4.9107482e-10 3.4752676e-10 5.7977941e-10 5.4591828e-10 -2.9870373 0 Loop time of 8.1317 on 1 procs for 711 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98703694434 -2.98703730404 -2.98703730404 Force two-norm initial, final = 0.00135129 1.31856e-12 Force max component initial, final = 0.00117827 7.94962e-13 Final line search alpha, max atom move = 0.5 3.97481e-13 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8946 | 7.8946 | 7.8946 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059616 | 0.059616 | 0.059616 | 0.0 | 0.73 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.02 Other | | 0.1758 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21442 -2.9869576 -2.9869576 0.30084206 -0.21176491 0.31938378 0.79490732 -2.9869576 0 21500 -2.9869579 -2.9869579 -0.045338609 0.013122232 -0.066661632 -0.082476428 -2.9869579 0 21600 -2.9869579 -2.9869579 0.0013943901 0.0033487199 -0.0015869318 0.0024213823 -2.9869579 0 21700 -2.9869579 -2.9869579 -3.6001612e-06 8.0569271e-06 -6.2981996e-06 -1.2559211e-05 -2.9869579 0 21740 -2.9869579 -2.9869579 -1.7682249e-06 -3.085719e-06 5.0035283e-07 -2.7193086e-06 -2.9869579 0 Loop time of 3.80469 on 1 procs for 298 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 = -2.98695763901 -2.98695794641 -2.98695794641 Force two-norm initial, final = 0.00124819 7.47066e-09 Force max component initial, final = 0.00108994 4.23109e-09 Final line search alpha, max atom move = 1 4.23109e-09 Iterations, force evaluations = 298 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7066 | 3.7066 | 3.7066 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 0.65 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.02 Other | | 0.07236 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21740 -2.986885 -2.986885 0.27573813 -0.19256112 0.29126523 0.72851027 -2.986885 0 21800 -2.9868853 -2.9868853 -0.015048069 -0.002899192 -0.014799111 -0.027445902 -2.9868853 0 21900 -2.9868853 -2.9868853 -0.00045682251 -0.003902359 0.0025430017 -1.1110262e-05 -2.9868853 0 22000 -2.9868853 -2.9868853 7.1465795e-05 8.9204735e-05 8.8208965e-05 3.6983684e-05 -2.9868853 0 22094 -2.9868853 -2.9868853 6.3825297e-08 -4.9444865e-07 -1.2030832e-06 1.8890078e-06 -2.9868853 0 Loop time of 4.33863 on 1 procs for 354 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98688500459 -2.98688526276 -2.98688526276 Force two-norm initial, final = 0.00114276 3.52022e-09 Force max component initial, final = 0.000998915 2.59015e-09 Final line search alpha, max atom move = 0.5 1.29508e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2145 | 4.2145 | 4.2145 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 0.61 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.0967 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22094 -2.9868191 -2.9868191 0.25028549 -0.1734926 0.26318828 0.66116077 -2.9868191 0 22100 -2.9868193 -2.9868193 0.0024606091 -0.047188607 -0.023276521 0.077846956 -2.9868193 0 22200 -2.9868193 -2.9868193 0.015695216 0.02607476 0.0052888927 0.015721994 -2.9868193 0 22300 -2.9868193 -2.9868193 0.0029520514 -0.0071389916 0.0031415868 0.012853559 -2.9868193 0 22400 -2.9868193 -2.9868193 -0.0010050037 -0.0015407929 -0.00060251995 -0.0008716984 -2.9868193 0 22500 -2.9868193 -2.9868193 0.0021824527 0.0018848565 0.0023292342 0.0023332675 -2.9868193 0 22600 -2.9868193 -2.9868193 3.4970552e-05 1.6009094e-05 5.4700707e-05 3.4201853e-05 -2.9868193 0 22700 -2.9868193 -2.9868193 1.0900085e-06 2.4971471e-06 1.6713005e-07 6.0574838e-07 -2.9868193 0 22752 -2.9868193 -2.9868193 3.3584564e-08 2.3706853e-08 4.5488124e-08 3.1558714e-08 -2.9868193 0 Loop time of 7.57846 on 1 procs for 658 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 = -2.98681912471 -2.98681933738 -2.98681933738 Force two-norm initial, final = 0.00103618 8.97656e-11 Force max component initial, final = 0.000906583 6.23741e-11 Final line search alpha, max atom move = 1 6.23741e-11 Iterations, force evaluations = 658 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3614 | 7.3614 | 7.3614 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067145 | 0.067145 | 0.067145 | 0.0 | 0.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.1483 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22752 -2.9867602 -2.9867602 0.1878644 -0.25652319 0.23308379 0.58703259 -2.9867602 0 22800 -2.9867604 -2.9867604 -0.019494617 -0.019766777 -0.022998262 -0.015718812 -2.9867604 0 22900 -2.9867604 -2.9867604 -0.00010548974 5.0071989e-05 -0.00029835836 -6.8182837e-05 -2.9867604 0 23000 -2.9867604 -2.9867604 2.5576875e-06 -3.767824e-06 8.8149309e-06 2.6259557e-06 -2.9867604 0 23100 -2.9867604 -2.9867604 3.8119965e-07 3.2854294e-07 4.5377594e-07 3.6128008e-07 -2.9867604 0 23200 -2.9867604 -2.9867604 1.279962e-08 -7.9871479e-09 2.4201114e-08 2.2184894e-08 -2.9867604 0 23300 -2.9867604 -2.9867604 9.4943171e-10 5.7964805e-10 2.8694327e-09 -6.0078558e-10 -2.9867604 0 23345 -2.9867604 -2.9867604 -1.4593314e-10 -2.7728157e-11 -7.0879707e-11 -3.3919156e-10 -2.9867604 0 Loop time of 6.69 on 1 procs for 593 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98676018952 -2.98676035809 -2.98676035809 Force two-norm initial, final = 0.000961782 4.87416e-13 Force max component initial, final = 0.000804951 4.65104e-13 Final line search alpha, max atom move = 1 4.65104e-13 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4352 | 6.4352 | 6.4352 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056798 | 0.056798 | 0.056798 | 0.0 | 0.85 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.1964 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23345 -2.9867083 -2.9867083 0.19816769 -0.1366594 0.20716585 0.52399661 -2.9867083 0 23400 -2.9867084 -2.9867084 -0.047037295 -0.0308372 -0.039486901 -0.070787784 -2.9867084 0 23500 -2.9867084 -2.9867084 0.00560731 0.024996478 -0.01270238 0.0045278316 -2.9867084 0 23600 -2.9867084 -2.9867084 0.0018986372 0.0032612213 0.00011928592 0.0023154043 -2.9867084 0 23700 -2.9867084 -2.9867084 -2.1861203e-05 9.9308645e-06 -3.8643271e-05 -3.6871204e-05 -2.9867084 0 23710 -2.9867084 -2.9867084 -1.6774247e-05 6.4928539e-06 -2.8898301e-05 -2.7917294e-05 -2.9867084 0 Loop time of 2.77531 on 1 procs for 365 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98670825474 -2.98670838842 -2.98670838842 Force two-norm initial, final = 0.000820303 3.79635e-07 Force max component initial, final = 0.000718523 8.43264e-08 Final line search alpha, max atom move = 0.5 4.21632e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.658 | 2.658 | 2.658 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041085 | 0.041085 | 0.041085 | 0.0 | 1.48 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.02 Other | | 0.07547 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23710 -2.9866633 -2.9866633 0.17189336 -0.11794533 0.17919931 0.4544261 -2.9866633 0 23800 -2.9866634 -2.9866634 0.014787773 -0.0069328295 0.042987506 0.0083086439 -2.9866634 0 23900 -2.9866634 -2.9866634 -9.0158551e-05 0.00045017861 0.0022756403 -0.0029962946 -2.9866634 0 24000 -2.9866634 -2.9866634 -0.00034872813 0.00097840677 -0.0011331589 -0.00089143231 -2.9866634 0 24100 -2.9866634 -2.9866634 2.4303721e-06 6.4287501e-06 1.6880927e-06 -8.2572654e-07 -2.9866634 0 24104 -2.9866634 -2.9866634 -4.3676839e-09 -4.1476068e-07 1.2803895e-06 -8.7873184e-07 -2.9866634 0 Loop time of 4.5332 on 1 procs for 394 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98666327041 -2.98666337113 -2.98666337113 Force two-norm initial, final = 0.000711039 2.56934e-09 Force max component initial, final = 0.000623133 1.75575e-09 Final line search alpha, max atom move = 0.5 8.77877e-10 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3913 | 4.3913 | 4.3913 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 0.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.02 Other | | 0.09792 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24104 -2.9866253 -2.9866253 0.14546322 -0.099337014 0.1513363 0.38439035 -2.9866253 0 24200 -2.9866254 -2.9866254 0.0058680266 0.0048135658 0.0064917381 0.0062987757 -2.9866254 0 24300 -2.9866254 -2.9866254 -9.5605745e-05 1.9556194e-05 0.00017264452 -0.00047901795 -2.9866254 0 24400 -2.9866254 -2.9866254 -1.7988251e-06 -4.8788222e-06 6.182087e-07 -1.1358619e-06 -2.9866254 0 24464 -2.9866254 -2.9866254 3.8343587e-10 -1.0957227e-07 6.9792268e-08 4.0930306e-08 -2.9866254 0 Loop time of 4.24511 on 1 procs for 360 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9866252799 -2.98662535201 -2.98662535201 Force two-norm initial, final = 0.000601226 1.99175e-10 Force max component initial, final = 0.000527102 1.50255e-10 Final line search alpha, max atom move = 0.5 7.51273e-11 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1045 | 4.1045 | 4.1045 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051062 | 0.051062 | 0.051062 | 0.0 | 1.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.08875 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24464 -2.9865943 -2.9865943 0.11886262 -0.080802146 0.12348463 0.31390537 -2.9865943 0 24500 -2.9865944 -2.9865944 0.016274487 0.016951993 0.0059450747 0.025926395 -2.9865944 0 24600 -2.9865944 -2.9865944 0.00039584182 0.00054016313 0.0015023123 -0.00085494996 -2.9865944 0 24700 -2.9865944 -2.9865944 -5.928499e-07 -2.6270114e-06 -8.7016271e-07 1.7186244e-06 -2.9865944 0 24800 -2.9865944 -2.9865944 -4.2484848e-08 8.4060191e-09 -1.250878e-07 -1.0772763e-08 -2.9865944 0 24819 -2.9865944 -2.9865944 -1.1009123e-10 2.8169001e-10 -2.9179127e-10 -3.2017244e-10 -2.9865944 0 Loop time of 4.43856 on 1 procs for 355 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9865943207 -2.9865943689 -2.9865943689 Force two-norm initial, final = 0.000490877 4.54298e-11 Force max component initial, final = 0.000430452 9.21661e-12 Final line search alpha, max atom move = 0.5 4.60831e-12 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.316 | 4.316 | 4.316 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.57 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.02 Other | | 0.09614 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24819 -2.9865704 -2.9865704 0.092141559 -0.062335816 0.095673354 0.24308714 -2.9865704 0 24900 -2.9865705 -2.9865705 -0.00041390687 -0.0011118371 -0.00074542788 0.0006155444 -2.9865705 0 25000 -2.9865705 -2.9865705 -0.00011261182 -4.1960317e-05 -0.00037310659 7.7231447e-05 -2.9865705 0 25100 -2.9865705 -2.9865705 -3.7627251e-06 -8.2977065e-06 -1.0336925e-06 -1.9567763e-06 -2.9865705 0 25200 -2.9865705 -2.9865705 1.2628707e-08 1.5374419e-08 1.0311887e-08 1.2199814e-08 -2.9865705 0 25300 -2.9865705 -2.9865705 1.4133438e-09 2.0107665e-09 4.329643e-09 -2.1003781e-09 -2.9865705 0 25388 -2.9865705 -2.9865705 7.5192305e-11 2.8087554e-11 7.8427454e-11 1.1906191e-10 -2.9865705 0 Loop time of 6.31173 on 1 procs for 569 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 = -2.98657042308 -2.98657045208 -2.98657045208 Force two-norm initial, final = 0.000380139 2.47305e-13 Force max component initial, final = 0.000333343 1.63268e-13 Final line search alpha, max atom move = 1 1.63268e-13 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1432 | 6.1432 | 6.1432 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058488 | 0.058488 | 0.058488 | 0.0 | 0.93 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.02 Other | | 0.1087 | | | 1.72 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25388 -2.9865536 -2.9865536 0.065332118 -0.043925775 0.067897576 0.17202455 -2.9865536 0 25400 -2.9865536 -2.9865536 -0.0033231562 -0.024002108 -0.00098040942 0.015013049 -2.9865536 0 25500 -2.9865536 -2.9865536 -0.00022188778 7.3063741e-05 -0.001159882 0.00042115493 -2.9865536 0 25600 -2.9865536 -2.9865536 -0.00018818114 -0.00020640879 -0.00037510096 1.6966331e-05 -2.9865536 0 25700 -2.9865536 -2.9865536 -3.6240249e-06 -7.9215597e-06 -1.3688028e-06 -1.5817123e-06 -2.9865536 0 25743 -2.9865536 -2.9865536 -9.955161e-10 4.5611917e-10 -1.4487379e-09 -1.9939296e-09 -2.9865536 0 Loop time of 3.5974 on 1 procs for 355 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98655361008 -2.98655362469 -2.98655362469 Force two-norm initial, final = 0.00026912 1.75077e-10 Force max component initial, final = 0.000235897 3.50627e-11 Final line search alpha, max atom move = 0.5 1.75314e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4805 | 3.4805 | 3.4805 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051313 | 0.051313 | 0.051313 | 0.0 | 1.43 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.0647 | | | 1.80 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25743 -2.9865439 -2.9865439 0.038465296 -0.025559745 0.040152888 0.10080274 -2.9865439 0 25800 -2.9865439 -2.9865439 -0.0015119412 -0.0037163729 -0.0012129334 0.00039348284 -2.9865439 0 25900 -2.9865439 -2.9865439 -0.00019304193 3.5128027e-05 -0.00015763961 -0.00045661422 -2.9865439 0 26000 -2.9865439 -2.9865439 -0.00014827803 -2.6676336e-05 -0.00041424573 -3.9120168e-06 -2.9865439 0 26100 -2.9865439 -2.9865439 -0.00016999124 -0.00022565433 -0.00015671903 -0.00012760034 -2.9865439 0 26115 -2.9865439 -2.9865439 -5.7424232e-06 -1.1259933e-05 6.2218802e-06 -1.2189216e-05 -2.9865439 0 Loop time of 2.85816 on 1 procs for 372 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654389792 -2.98654390302 -2.98654390302 Force two-norm initial, final = 0.000157926 2.66413e-08 Force max component initial, final = 0.000138231 1.67151e-08 Final line search alpha, max atom move = 0.5 8.35755e-09 Iterations, force evaluations = 372 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7743 | 2.7743 | 2.7743 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.02 Other | | 0.06076 | | | 2.13 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26115 -2.9865413 -2.9865413 0.011565589 -0.0072368115 0.012440833 0.029492744 -2.9865413 0 26200 -2.9865413 -2.9865413 -7.3563879e-05 0.0006543737 -0.00067198112 -0.00020308422 -2.9865413 0 26300 -2.9865413 -2.9865413 -6.0499299e-06 0.0002554208 0.00013783865 -0.00041140924 -2.9865413 0 26400 -2.9865413 -2.9865413 2.7080454e-05 -0.0001260154 0.00026966836 -6.2411597e-05 -2.9865413 0 26403 -2.9865413 -2.9865413 0.00019105178 -4.0112804e-06 0.00031537632 0.00026179029 -2.9865413 0 Loop time of 3.20683 on 1 procs for 288 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 = -2.98654129619 -2.98654129667 -2.98654129667 Force two-norm initial, final = 4.66673e-05 6.12576e-07 Force max component initial, final = 4.04436e-05 4.32478e-07 Final line search alpha, max atom move = 1 4.32478e-07 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1065 | 3.1065 | 3.1065 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.55 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.02 Other | | 0.082 | | | 2.56 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26403 -2.9865458 -2.9865458 -0.015128986 0.011084987 -0.0149468 -0.041525144 -2.9865458 0 26500 -2.9865458 -2.9865458 -0.00011961469 -0.00020885092 -0.0002655923 0.00011559916 -2.9865458 0 26600 -2.9865458 -2.9865458 -1.2514854e-05 -2.4386691e-05 -1.2869962e-05 -2.8790767e-07 -2.9865458 0 26700 -2.9865458 -2.9865458 -2.0031915e-08 -4.3934041e-08 1.7388677e-09 -1.7900573e-08 -2.9865458 0 26763 -2.9865458 -2.9865458 6.5381275e-10 7.5147235e-10 4.1382392e-10 7.9614197e-10 -2.9865458 0 Loop time of 4.63155 on 1 procs for 360 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654580795 -2.98654580872 -2.98654580872 Force two-norm initial, final = 6.41719e-05 2.23513e-12 Force max component initial, final = 5.69437e-05 1.09176e-12 Final line search alpha, max atom move = 0.5 5.45878e-13 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4741 | 4.4741 | 4.4741 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05244 | 0.05244 | 0.05244 | 0.0 | 1.13 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.104 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26763 -2.9865575 -2.9865575 -0.11529658 -0.10691045 -0.080185522 -0.15879376 -2.9865575 0 26800 -2.9865575 -2.9865575 -0.0069246617 0.008542495 0.0010932119 -0.030409692 -2.9865575 0 26900 -2.9865575 -2.9865575 -0.0022512835 -0.0019288353 -0.001614486 -0.0032105293 -2.9865575 0 27000 -2.9865575 -2.9865575 -0.00019199187 -0.00027434327 -0.00029648927 -5.1430907e-06 -2.9865575 0 27100 -2.9865575 -2.9865575 -1.9907298e-06 -3.0629172e-05 -1.3951067e-05 3.860805e-05 -2.9865575 0 27116 -2.9865575 -2.9865575 4.5312687e-06 1.8119193e-06 1.648089e-06 1.0133798e-05 -2.9865575 0 Loop time of 4.23952 on 1 procs for 353 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98655752874 -2.98655753795 -2.98655753795 Force two-norm initial, final = 0.000288451 2.9247e-08 Force max component initial, final = 0.000217755 1.38965e-08 Final line search alpha, max atom move = 0.5 6.94825e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.069 | 4.069 | 4.069 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041239 | 0.041239 | 0.041239 | 0.0 | 0.97 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.02 Other | | 0.1281 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27116 -2.9865766 -2.9865766 -0.06953603 0.046906402 -0.071001125 -0.18451337 -2.9865766 0 27200 -2.9865767 -2.9865767 -0.0012068261 -0.0028833455 -0.0027654974 0.0020283644 -2.9865767 0 27300 -2.9865767 -2.9865767 -2.4371435e-05 -2.9711557e-05 2.9966198e-06 -4.6399366e-05 -2.9865767 0 27400 -2.9865767 -2.9865767 -3.7653398e-08 -4.9538516e-08 -6.6167707e-08 2.7460294e-09 -2.9865767 0 27471 -2.9865767 -2.9865767 5.3435314e-11 -2.8900956e-11 2.0034677e-10 -1.1139867e-11 -2.9865767 0 Loop time of 4.08306 on 1 procs for 355 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657663529 -2.98657665141 -2.98657665141 Force two-norm initial, final = 0.00028717 5.81673e-12 Force max component initial, final = 0.000253023 1.23739e-12 Final line search alpha, max atom move = 0.5 6.18693e-13 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9401 | 3.9401 | 3.9401 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035698 | 0.035698 | 0.035698 | 0.0 | 0.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.1066 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27471 -2.9866028 -2.9866028 -0.09625636 0.065234075 -0.098676094 -0.25532706 -2.9866028 0 27500 -2.9866029 -2.9866029 -0.027956613 -0.036582718 -0.037907953 -0.0093791678 -2.9866029 0 27600 -2.9866029 -2.9866029 0.00097678707 0.00071749719 0.00047596357 0.0017369004 -2.9866029 0 27700 -2.9866029 -2.9866029 1.2708359e-05 1.9395271e-05 2.4078672e-05 -5.3488655e-06 -2.9866029 0 27800 -2.9866029 -2.9866029 4.6452972e-09 8.9629276e-08 8.3961804e-08 -1.5965519e-07 -2.9866029 0 27836 -2.9866029 -2.9866029 1.6483236e-07 3.605242e-07 2.2347437e-07 -8.9501496e-08 -2.9866029 0 Loop time of 4.02378 on 1 procs for 365 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98660282686 -2.98660285796 -2.98660285796 Force two-norm initial, final = 0.000397792 6.42474e-10 Force max component initial, final = 0.000350128 4.9438e-10 Final line search alpha, max atom move = 0.5 2.4719e-10 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8602 | 3.8602 | 3.8602 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045138 | 0.045138 | 0.045138 | 0.0 | 1.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.02 Other | | 0.1174 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27836 -2.9866361 -2.9866361 -0.12284978 0.083593352 -0.12634736 -0.32579534 -2.9866361 0 27900 -2.9866361 -2.9866361 -0.014241103 -0.024352853 -0.016193833 -0.0021766228 -2.9866361 0 27992 -2.9866361 -2.9866361 0.00061951724 0.0012615355 0.00010932285 0.00048769341 -2.9866361 0 Loop time of 1.28374 on 1 procs for 156 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 = -2.98663608329 -2.98663613413 -2.98663613413 Force two-norm initial, final = 0.000507975 1.89413e-06 Force max component initial, final = 0.000446758 1.7299e-06 Final line search alpha, max atom move = 1 1.7299e-06 Iterations, force evaluations = 156 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096679 | 0.0096679 | 0.0096679 | 0.0 | 0.75 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Other | | 0.02621 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27992 -2.9866764 -2.9866764 -0.14866993 0.10325502 -0.15391174 -0.39535306 -2.9866764 0 28000 -2.9866764 -2.9866764 -0.055797923 -0.085111498 -0.022369876 -0.059912394 -2.9866764 0 28100 -2.9866764 -2.9866764 0.0035649026 0.0033518357 0.010126273 -0.0027834013 -2.9866764 0 28200 -2.9866764 -2.9866764 -0.00042869873 0.00049700738 -0.0021870202 0.00040391658 -2.9866764 0 28300 -2.9866764 -2.9866764 -8.9191053e-07 3.0391662e-05 -2.5723198e-05 -7.3441949e-06 -2.9866764 0 28353 -2.9866764 -2.9866764 6.2706278e-08 -2.3087692e-07 1.2061771e-07 2.9837804e-07 -2.9866764 0 Loop time of 3.59035 on 1 procs for 361 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98667637391 -2.9866764493 -2.9866764493 Force two-norm initial, final = 0.000617394 2.77966e-09 Force max component initial, final = 0.000542137 5.24614e-10 Final line search alpha, max atom move = 0.5 2.62307e-10 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4438 | 3.4438 | 3.4438 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033643 | 0.033643 | 0.033643 | 0.0 | 0.94 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.1119 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28353 -2.9867237 -2.9867237 -0.1755428 0.12044828 -0.18170097 -0.46537572 -2.9867237 0 28400 -2.9867238 -2.9867238 0.031468975 0.0091474834 0.029444353 0.055815089 -2.9867238 0 28500 -2.9867238 -2.9867238 -0.0063237811 -0.0068619328 -0.0059685331 -0.0061408775 -2.9867238 0 28570 -2.9867238 -2.9867238 -6.8575549e-05 0.00084104504 -0.00072555881 -0.00032121288 -2.9867238 0 Loop time of 2.40868 on 1 procs for 217 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 = -2.98672366088 -2.98672376517 -2.98672376517 Force two-norm initial, final = 0.000726636 1.66513e-06 Force max component initial, final = 0.000638151 1.15327e-06 Final line search alpha, max atom move = 1 1.15327e-06 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3249 | 2.3249 | 2.3249 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 1.15 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.02 Other | | 0.05541 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28570 -2.9867779 -2.9867779 -0.20164334 0.13981082 -0.21011494 -0.53462589 -2.9867779 0 28600 -2.986778 -2.986778 -0.10183094 -0.13250154 -0.054314791 -0.11867649 -2.986778 0 28700 -2.986778 -2.986778 -0.0052624333 -0.0080122406 -0.0022629932 -0.005512066 -2.986778 0 28800 -2.986778 -2.986778 -0.00016056335 -0.00031800581 -0.00011956814 -4.4116079e-05 -2.986778 0 28900 -2.986778 -2.986778 -7.4799409e-06 -2.096989e-05 -1.5279677e-05 1.3809745e-05 -2.986778 0 28924 -2.986778 -2.986778 -5.585525e-08 -5.9014658e-07 2.1428671e-06 -1.7202863e-06 -2.986778 0 Loop time of 4.65186 on 1 procs for 354 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98677789767 -2.98677803557 -2.98677803557 Force two-norm initial, final = 0.000835882 4.37855e-09 Force max component initial, final = 0.000733103 2.93836e-09 Final line search alpha, max atom move = 0.5 1.46918e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4977 | 4.4977 | 4.4977 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052312 | 0.052312 | 0.052312 | 0.0 | 1.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.02 Other | | 0.101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28924 -2.9868392 -2.9868392 -0.19105119 0.25855814 -0.23503779 -0.59667391 -2.9868392 0 29000 -2.9868393 -2.9868393 -0.0085836459 0.011409697 -0.062774357 0.025613722 -2.9868393 0 29096 -2.9868393 -2.9868393 0.00044934342 -0.0004391612 0.0012383085 0.0005488829 -2.9868393 0 Loop time of 1.73417 on 1 procs for 172 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 = -2.98683916004 -2.98683933301 -2.98683933301 Force two-norm initial, final = 0.000975106 2.0995e-06 Force max component initial, final = 0.000818176 1.69799e-06 Final line search alpha, max atom move = 1 1.69799e-06 Iterations, force evaluations = 172 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6786 | 1.6786 | 1.6786 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.02 Other | | 0.04481 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29096 -2.9869073 -2.9869073 -0.25269999 0.174915 -0.26357095 -0.66944401 -2.9869073 0 29100 -2.9869075 -2.9869075 -0.3600751 -0.3379426 -0.25971825 -0.48256444 -2.9869075 0 29200 -2.9869076 -2.9869076 -0.0026083279 -0.0014233283 -0.0039118973 -0.0024897581 -2.9869076 0 29300 -2.9869076 -2.9869076 0.00041842479 0.0013240454 -0.00086459213 0.00079582115 -2.9869076 0 29400 -2.9869076 -2.9869076 5.0527194e-06 3.0321876e-05 1.3256867e-06 -1.6489404e-05 -2.9869076 0 29449 -2.9869076 -2.9869076 -1.6057831e-07 8.4562886e-08 -4.9538054e-07 -7.0917288e-08 -2.9869076 0 Loop time of 3.91141 on 1 procs for 353 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98690734412 -2.98690756162 -2.98690756162 Force two-norm initial, final = 0.00104702 8.51126e-10 Force max component initial, final = 0.000917949 6.79262e-10 Final line search alpha, max atom move = 0.5 3.39631e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7747 | 3.7747 | 3.7747 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036848 | 0.036848 | 0.036848 | 0.0 | 0.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.01 Other | | 0.09911 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29449 -2.9869823 -2.9869823 -0.27828869 0.19415825 -0.29253201 -0.73649231 -2.9869823 0 29500 -2.9869825 -2.9869825 -0.0032340697 0.004412107 -0.026426903 0.012312587 -2.9869825 0 29600 -2.9869825 -2.9869825 3.9331011e-05 0.00013286629 -0.000694555 0.00067968175 -2.9869825 0 29700 -2.9869825 -2.9869825 -1.0926249e-06 -1.6124821e-05 -1.6280191e-06 1.4474965e-05 -2.9869825 0 29748 -2.9869825 -2.9869825 -1.6513359e-07 -2.5261885e-07 1.1474829e-07 -3.5753022e-07 -2.9869825 0 Loop time of 3.50952 on 1 procs for 299 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 = -2.98698228562 -2.98698254884 -2.98698254884 Force two-norm initial, final = 0.00115365 7.98242e-10 Force max component initial, final = 0.00100987 4.90243e-10 Final line search alpha, max atom move = 1 4.90243e-10 Iterations, force evaluations = 299 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3617 | 3.3617 | 3.3617 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 0.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.02 Other | | 0.1268 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29748 -2.9870639 -2.9870639 -0.30304834 0.21307863 -0.32026472 -0.80195892 -2.9870639 0 29800 -2.9870642 -2.9870642 0.027052122 0.042300642 0.018817676 0.020038047 -2.9870642 0 29900 -2.9870642 -2.9870642 -0.0029023526 -0.0040799148 -0.0035422547 -0.0010848883 -2.9870642 0 30000 -2.9870642 -2.9870642 9.1350585e-05 0.0016652931 -0.0010795488 -0.00031169261 -2.9870642 0 30100 -2.9870642 -2.9870642 -2.0652453e-05 1.6849226e-05 6.6010465e-06 -8.5407632e-05 -2.9870642 0 30127 -2.9870642 -2.9870642 8.5615572e-06 5.333895e-06 1.6712415e-05 3.6383619e-06 -2.9870642 0 Loop time of 3.64947 on 1 procs for 379 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98706389707 -2.98706420969 -2.98706420969 Force two-norm initial, final = 0.00125759 1.23865e-07 Force max component initial, final = 0.00109962 2.29151e-08 Final line search alpha, max atom move = 0.5 1.14576e-08 Iterations, force evaluations = 379 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5322 | 3.5322 | 3.5322 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 0.66 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.09231 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30127 -2.9871522 -2.9871522 -0.29108924 0.31840044 -0.34799027 -0.84367789 -2.9871522 0 30200 -2.9871526 -2.9871526 -0.0032322934 0.00278646 0.01860011 -0.031083451 -2.9871526 0 30300 -2.9871526 -2.9871526 -0.012535392 -0.023756628 -0.0071098437 -0.0067397055 -2.9871526 0 30400 -2.9871526 -2.9871526 -0.00053251604 -0.0012306562 -0.001597307 0.0012304151 -2.9871526 0 30500 -2.9871526 -2.9871526 0.0014959232 0.0015601189 0.0009707462 0.0019569044 -2.9871526 0 30600 -2.9871526 -2.9871526 0.00030758542 -0.00056067143 -5.3053084e-05 0.0015364808 -2.9871526 0 30700 -2.9871526 -2.9871526 8.2805457e-05 -0.00015783187 -8.3433783e-05 0.00048968202 -2.9871526 0 30800 -2.9871526 -2.9871526 0.00013040894 6.6576218e-05 0.00013258277 0.00019206783 -2.9871526 0 30833 -2.9871526 -2.9871526 -1.7297325e-07 1.2530285e-06 -2.98381e-06 1.2118618e-06 -2.9871526 0 Loop time of 8.42451 on 1 procs for 706 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9871522239 -2.98715258041 -2.98715258041 Force two-norm initial, final = 0.00136567 1.12395e-07 Force max component initial, final = 0.0011568 3.22689e-08 Final line search alpha, max atom move = 0.5 1.61345e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1257 | 8.1257 | 8.1257 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081141 | 0.081141 | 0.081141 | 0.0 | 0.96 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.02 Other | | 0.2158 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30833 -2.9872471 -2.9872471 -0.35151124 0.25062562 -0.37570973 -0.92944962 -2.9872471 0 30900 -2.9872475 -2.9872475 -0.003897661 -0.0020225241 -0.0070379568 -0.0026325019 -2.9872475 0 31000 -2.9872475 -2.9872475 0.00041261077 1.8807364e-05 0.00030864396 0.00091038097 -2.9872475 0 31100 -2.9872475 -2.9872475 3.7950771e-05 8.7991497e-05 0.00010129424 -7.543343e-05 -2.9872475 0 31109 -2.9872475 -2.9872475 -5.0534051e-05 -8.0895276e-05 -2.4491051e-05 -4.6215824e-05 -2.9872475 0 Loop time of 2.59277 on 1 procs for 276 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 = -2.98724706339 -2.9872474845 -2.9872474845 Force two-norm initial, final = 0.00146096 1.3813e-07 Force max component initial, final = 0.00127438 1.10913e-07 Final line search alpha, max atom move = 1 1.10913e-07 Iterations, force evaluations = 276 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5179 | 2.5179 | 2.5179 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 0.63 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.02 Other | | 0.05783 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31109 -2.9873482 -2.9873482 -0.37488301 0.26989228 -0.40347099 -0.99107032 -2.9873482 0 31200 -2.9873487 -2.9873487 0.00039807249 -0.00057313797 -0.00076098838 0.0025283438 -2.9873487 0 31300 -2.9873487 -2.9873487 -0.0023038098 -0.0028830503 -0.0024585696 -0.0015698095 -2.9873487 0 31400 -2.9873487 -2.9873487 -1.5760317e-06 7.8652014e-06 5.0357846e-06 -1.7629081e-05 -2.9873487 0 31462 -2.9873487 -2.9873487 -7.0603701e-08 3.6318713e-08 -1.0279011e-08 -2.3785081e-07 -2.9873487 0 Loop time of 3.13162 on 1 procs for 353 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98734824947 -2.98734872921 -2.98734872921 Force two-norm initial, final = 0.0015601 7.95664e-10 Force max component initial, final = 0.00135884 3.26115e-10 Final line search alpha, max atom move = 0.5 1.63057e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0383 | 3.0383 | 3.0383 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.67 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.02 Other | | 0.07165 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31462 -2.9874556 -2.9874556 -0.39756528 0.28948875 -0.4311755 -1.0510091 -2.9874556 0 31500 -2.9874562 -2.9874562 -0.027967217 0.09589324 -0.052042392 -0.1277525 -2.9874562 0 31600 -2.9874562 -2.9874562 0.0069752925 0.0068619329 0.0044259164 0.0096380283 -2.9874562 0 31700 -2.9874562 -2.9874562 -0.00036819531 -0.00064121173 -0.00011734354 -0.00034603065 -2.9874562 0 31800 -2.9874562 -2.9874562 6.854836e-07 -1.9610823e-06 5.2206878e-06 -1.2031547e-06 -2.9874562 0 31821 -2.9874562 -2.9874562 -1.7200385e-09 2.050917e-08 -1.4618987e-08 -1.1050298e-08 -2.9874562 0 Loop time of 3.91969 on 1 procs for 359 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98745563458 -2.98745617521 -2.98745617521 Force two-norm initial, final = 0.00165719 1.40705e-09 Force max component initial, final = 0.00144099 3.16495e-10 Final line search alpha, max atom move = 0.5 1.58247e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8176 | 3.8176 | 3.8176 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042413 | 0.042413 | 0.042413 | 0.0 | 1.08 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.02 Other | | 0.05895 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52244 ave 52244 max 52244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52244 Ave neighs/atom = 450.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31821 -2.9875694 -2.9875694 -0.5295857 0.18786906 -0.51491848 -1.2617077 -2.9875694 0 31900 -2.98757 -2.98757 -0.0039758226 -0.044552232 -0.023257217 0.055881981 -2.98757 0 32000 -2.98757 -2.98757 0.0018271677 0.0018131709 0.0015256835 0.0021426487 -2.98757 0 32100 -2.98757 -2.98757 0.001222101 0.0030402613 0.0040751344 -0.0034490927 -2.98757 0 32200 -2.98757 -2.98757 -0.00055623782 -0.00055414662 -0.00076918684 -0.00034538 -2.98757 0 32300 -2.98757 -2.98757 3.276854e-05 3.4546385e-06 6.788975e-05 2.6961232e-05 -2.98757 0 32400 -2.98757 -2.98757 1.8533233e-07 -3.3258474e-05 5.5377597e-05 -2.1563127e-05 -2.98757 0 32500 -2.98757 -2.98757 -1.1427697e-06 -1.6117143e-06 1.4223793e-07 -1.9588328e-06 -2.98757 0 32600 -2.98757 -2.98757 1.0010209e-08 2.2490958e-08 -9.6697776e-09 1.7209445e-08 -2.98757 0 32651 -2.98757 -2.98757 2.2154616e-09 -2.0797315e-10 -8.9822004e-10 7.752578e-09 -2.98757 0 Loop time of 8.33639 on 1 procs for 830 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 = -2.98756937632 -2.98757003943 -2.98757003943 Force two-norm initial, final = 0.00193508 1.08147e-11 Force max component initial, final = 0.00172983 1.0629e-11 Final line search alpha, max atom move = 1 1.0629e-11 Iterations, force evaluations = 830 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0885 | 8.0885 | 8.0885 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052206 | 0.052206 | 0.052206 | 0.0 | 0.63 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.02 Other | | 0.1937 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32651 -2.9876892 -2.9876892 -0.44184845 0.32895266 -0.48725386 -1.1672441 -2.9876892 0 32700 -2.9876899 -2.9876899 -0.045405449 -0.047405864 -0.042921219 -0.045889263 -2.9876899 0 32800 -2.9876899 -2.9876899 0.0064527352 0.0070253117 0.0031081218 0.009224772 -2.9876899 0 32900 -2.9876899 -2.9876899 -0.0068142748 -0.0019142447 -0.0073353833 -0.011193196 -2.9876899 0 33000 -2.9876899 -2.9876899 0.00082741819 -0.00028466462 0.00076021526 0.0020067039 -2.9876899 0 33009 -2.9876899 -2.9876899 -5.5038287e-05 -1.7377142e-05 -0.00010154756 -4.6190155e-05 -2.9876899 0 Loop time of 3.2122 on 1 procs for 358 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98768922967 -2.98768989787 -2.98768989787 Force two-norm initial, final = 0.00184707 2.79143e-07 Force max component initial, final = 0.00160026 1.39216e-07 Final line search alpha, max atom move = 0.5 6.96081e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0976 | 3.0976 | 3.0976 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.03 Other | | 0.08931 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33009 -2.9878147 -2.9878147 -0.46248939 0.34903788 -0.51499972 -1.2215063 -2.9878147 0 33100 -2.9878154 -2.9878154 -0.0017824894 -0.037626019 0.023814068 0.0084644832 -2.9878154 0 33200 -2.9878154 -2.9878154 0.0057790839 0.0043572867 0.005151618 0.007828347 -2.9878154 0 33300 -2.9878154 -2.9878154 -9.3051626e-05 0.00017825434 0.0012228948 -0.0016803041 -2.9878154 0 33365 -2.9878154 -2.9878154 1.3039878e-05 2.1562115e-05 -7.8145548e-06 2.5372074e-05 -2.9878154 0 Loop time of 4.0949 on 1 procs for 356 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98781470563 -2.98781543811 -2.98781543811 Force two-norm initial, final = 0.00193713 3.7694e-07 Force max component initial, final = 0.00167461 7.53744e-08 Final line search alpha, max atom move = 0.5 3.76872e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9327 | 3.9327 | 3.9327 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 0.91 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.02 Other | | 0.1241 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33365 -2.9879456 -2.9879456 -0.4821315 0.3693901 -0.54247514 -1.2733095 -2.9879456 0 33400 -2.9879464 -2.9879464 0.012546534 0.01107898 0.0097395155 0.016821106 -2.9879464 0 33500 -2.9879464 -2.9879464 0.0022665887 -0.00070410719 0.00055618273 0.0069476906 -2.9879464 0 33600 -2.9879464 -2.9879464 7.6257833e-05 0.00013149878 0.00010844849 -1.1173766e-05 -2.9879464 0 33700 -2.9879464 -2.9879464 -1.2648691e-06 -2.7505185e-07 -5.0224431e-07 -3.0173112e-06 -2.9879464 0 33748 -2.9879464 -2.9879464 -4.3908267e-09 -7.9759124e-08 -3.8470909e-08 1.0505755e-07 -2.9879464 0 Loop time of 4.67248 on 1 procs for 383 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98794564553 -2.98794644344 -2.98794644344 Force two-norm initial, final = 0.00202408 3.54266e-10 Force max component initial, final = 0.00174558 1.44024e-10 Final line search alpha, max atom move = 0.5 7.20121e-11 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5074 | 4.5074 | 4.5074 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042188 | 0.042188 | 0.042188 | 0.0 | 0.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.1219 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33748 -2.9880818 -2.9880818 -0.50089486 0.38990393 -0.56993977 -1.3226487 -2.9880818 0 33800 -2.9880827 -2.9880827 -0.0039651993 -0.01945547 -0.0026992109 0.010259083 -2.9880827 0 33900 -2.9880827 -2.9880827 0.0089937086 0.0063871124 0.0067389653 0.013855048 -2.9880827 0 34000 -2.9880827 -2.9880827 3.4840042e-05 0.00068864635 2.6233297e-05 -0.00061035952 -2.9880827 0 34100 -2.9880827 -2.9880827 8.3129449e-07 5.0984227e-06 9.9568596e-07 -3.6002252e-06 -2.9880827 0 34103 -2.9880827 -2.9880827 -5.1128165e-07 -2.2260226e-07 -7.3924628e-07 -5.7199642e-07 -2.9880827 0 Loop time of 4.47399 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98808180981 -2.98808267324 -2.98808267324 Force two-norm initial, final = 0.00210799 2.37798e-08 Force max component initial, final = 0.00181317 4.96456e-09 Final line search alpha, max atom move = 0.5 2.48228e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3036 | 4.3036 | 4.3036 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 0.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.144 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34103 -2.9882229 -2.9882229 -0.51859726 0.41067422 -0.59729374 -1.3691723 -2.9882229 0 34200 -2.9882239 -2.9882239 0.022249343 0.025104641 0.015444859 0.02619853 -2.9882239 0 34300 -2.9882239 -2.9882239 0.0015863297 0.0027548405 0.0010823096 0.00092183889 -2.9882239 0 34400 -2.9882239 -2.9882239 -3.5390748e-05 0.00019371952 -7.6134851e-05 -0.00022375691 -2.9882239 0 34456 -2.9882239 -2.9882239 1.4647076e-05 4.002614e-05 3.2076319e-05 -2.8161231e-05 -2.9882239 0 Loop time of 4.49663 on 1 procs for 353 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98822293365 -2.98822386091 -2.98822386091 Force two-norm initial, final = 0.00218841 1.86694e-07 Force max component initial, final = 0.00187689 5.4866e-08 Final line search alpha, max atom move = 0.5 2.7433e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3405 | 4.3405 | 4.3405 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035711 | 0.035711 | 0.035711 | 0.0 | 0.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.1195 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34456 -2.9883687 -2.9883687 -0.53513216 0.43172461 -0.62445798 -1.4126631 -2.9883687 0 34500 -2.9883697 -2.9883697 -0.10149484 -0.085956304 -0.21868599 0.0001577623 -2.9883697 0 34600 -2.9883697 -2.9883697 -0.0022266605 -0.0033095131 -0.0016570056 -0.0017134628 -2.9883697 0 34672 -2.9883697 -2.9883697 -6.890592e-05 -0.00056608902 -5.9905116e-06 0.00036536177 -2.9883697 0 Loop time of 2.31 on 1 procs for 216 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 = -2.98836872181 -2.98836971169 -2.98836971169 Force two-norm initial, final = 0.00226507 9.76512e-07 Force max component initial, final = 0.00193644 7.75943e-07 Final line search alpha, max atom move = 1 7.75943e-07 Iterations, force evaluations = 216 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027127 | 0.027127 | 0.027127 | 0.0 | 1.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.02 Other | | 0.0647 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34672 -2.9885189 -2.9885189 -0.55051274 0.45238039 -0.65150789 -1.4524107 -2.9885189 0 34700 -2.9885198 -2.9885198 -0.012617303 0.022717762 -0.049329814 -0.011239857 -2.9885198 0 34800 -2.9885199 -2.9885199 -0.0019982623 -0.00099043824 -0.0036458867 -0.001358462 -2.9885199 0 34900 -2.9885199 -2.9885199 1.4660883e-05 8.525266e-05 -0.00042623198 0.00038496196 -2.9885199 0 35000 -2.9885199 -2.9885199 9.037119e-06 1.1470552e-05 8.7432215e-06 6.8975834e-06 -2.9885199 0 35035 -2.9885199 -2.9885199 -9.4982136e-09 -1.4522486e-08 2.7898072e-08 -4.1870226e-08 -2.9885199 0 Loop time of 3.12513 on 1 procs for 363 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98851885144 -2.98851990034 -2.98851990034 Force two-norm initial, final = 0.00233693 1.31807e-09 Force max component initial, final = 0.00199086 2.6351e-10 Final line search alpha, max atom move = 0.5 1.31755e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0133 | 3.0133 | 3.0133 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.08734 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35035 -2.988673 -2.988673 -0.56436735 0.47446033 -0.67827904 -1.4892834 -2.988673 0 35100 -2.988674 -2.988674 0.038657921 0.10689612 -0.039336041 0.04841368 -2.988674 0 35200 -2.9886741 -2.9886741 0.0054856064 -0.0052549239 0.016675304 0.0050364395 -2.9886741 0 35300 -2.9886741 -2.9886741 -0.0037702172 0.0014742252 -0.009463525 -0.0033213519 -2.9886741 0 35400 -2.9886741 -2.9886741 -0.0012769672 -0.00029025371 -0.00048400982 -0.0030566379 -2.9886741 0 35500 -2.9886741 -2.9886741 -7.0810545e-05 -0.0001631514 -4.3934019e-05 -5.3462216e-06 -2.9886741 0 35600 -2.9886741 -2.9886741 3.5872697e-05 7.4294547e-05 8.9941605e-05 -5.661806e-05 -2.9886741 0 35700 -2.9886741 -2.9886741 9.4603667e-07 -6.4469817e-07 1.3330947e-06 2.1497135e-06 -2.9886741 0 35742 -2.9886741 -2.9886741 4.6578449e-09 4.0932075e-08 -4.0481672e-09 -2.2910373e-08 -2.9886741 0 Loop time of 6.65153 on 1 procs for 707 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98867296344 -2.98867406871 -2.98867406871 Force two-norm initial, final = 0.00240557 1.21265e-09 Force max component initial, final = 0.00204134 2.62665e-10 Final line search alpha, max atom move = 0.5 1.31332e-10 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4257 | 6.4257 | 6.4257 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060648 | 0.060648 | 0.060648 | 0.0 | 0.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.1635 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35742 -2.9888307 -2.9888307 -0.57679817 0.49623251 -0.70477872 -1.5218483 -2.9888307 0 35800 -2.9888318 -2.9888318 -0.031699376 0.019389005 -0.042695331 -0.071791801 -2.9888318 0 35900 -2.9888318 -2.9888318 -0.0048018092 -0.004015355 -0.0059060913 -0.0044839814 -2.9888318 0 36000 -2.9888318 -2.9888318 -0.0046213195 -0.00051994905 -0.012963424 -0.00038058545 -2.9888318 0 36100 -2.9888318 -2.9888318 0.0060940026 0.0047248673 0.0087475627 0.0048095777 -2.9888318 0 36200 -2.9888318 -2.9888318 -2.9885193e-06 -4.3123871e-05 -3.314469e-05 6.7303003e-05 -2.9888318 0 36300 -2.9888318 -2.9888318 -2.7498016e-08 5.9353501e-09 -3.4150337e-09 -8.5014364e-08 -2.9888318 0 36360 -2.9888318 -2.9888318 7.9421634e-10 1.967708e-10 -4.4436354e-10 2.6302418e-09 -2.9888318 0 Loop time of 6.86995 on 1 procs for 618 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98883066607 -2.98883182327 -2.98883182327 Force two-norm initial, final = 0.00246874 3.78022e-12 Force max component initial, final = 0.0020859 3.60513e-12 Final line search alpha, max atom move = 0.5 1.80257e-12 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5841 | 6.5841 | 6.5841 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09562 | 0.09562 | 0.09562 | 0.0 | 1.39 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.013706 | 0.013706 | 0.013706 | 0.0 | 0.20 Other | | 0.1763 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36360 -2.9889915 -2.9889915 -0.58760536 0.5182638 -0.73094737 -1.5501325 -2.9889915 0 36400 -2.9889926 -2.9889926 -0.026168468 -0.029843388 -0.0076860484 -0.040975969 -2.9889926 0 36500 -2.9889927 -2.9889927 -0.02454898 -0.046521012 -0.043110164 0.015984236 -2.9889927 0 36600 -2.9889927 -2.9889927 -0.0095937503 -0.0055686071 -0.020401335 -0.0028113085 -2.9889927 0 36700 -2.9889927 -2.9889927 -0.001576819 -0.00093095658 -0.0012394011 -0.0025600991 -2.9889927 0 36800 -2.9889927 -2.9889927 0.00026038514 0.00021868452 0.00052986318 3.260774e-05 -2.9889927 0 36900 -2.9889927 -2.9889927 7.3754914e-07 -1.1955079e-06 9.2595363e-07 2.4822016e-06 -2.9889927 0 37000 -2.9889927 -2.9889927 -2.5359194e-09 -2.7585693e-09 -2.7496207e-09 -2.0995682e-09 -2.9889927 0 37065 -2.9889927 -2.9889927 2.184484e-11 -6.6716079e-10 4.3255425e-10 3.0014106e-10 -2.9889927 0 Loop time of 7.66979 on 1 procs for 705 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98899152861 -2.98899273255 -2.98899273255 Force two-norm initial, final = 0.00252665 1.32356e-12 Force max component initial, final = 0.0021246 9.14353e-13 Final line search alpha, max atom move = 0.5 4.57176e-13 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4223 | 7.4223 | 7.4223 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074974 | 0.074974 | 0.074974 | 0.0 | 0.98 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.02 Other | | 0.1707 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37065 -2.9891551 -2.9891551 -0.59665033 0.54055302 -0.75672598 -1.573778 -2.9891551 0 37100 -2.9891563 -2.9891563 0.036092895 0.025959103 0.005450313 0.076869268 -2.9891563 0 37200 -2.9891563 -2.9891563 -0.0050109287 -0.008352357 -0.0070347446 0.00035431563 -2.9891563 0 37300 -2.9891563 -2.9891563 -0.00063808838 0.00016032761 0.0012599853 -0.0033345781 -2.9891563 0 37400 -2.9891563 -2.9891563 0.00051038413 0.00048410446 0.00056306545 0.00048398248 -2.9891563 0 37424 -2.9891563 -2.9891563 -3.1844378e-05 -1.6937493e-05 2.1724949e-05 -0.00010032059 -2.9891563 0 Loop time of 2.89339 on 1 procs for 359 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98915507998 -2.98915632454 -2.98915632454 Force two-norm initial, final = 0.00257888 2.67462e-07 Force max component initial, final = 0.00215693 1.37495e-07 Final line search alpha, max atom move = 0.5 6.87473e-08 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.795 | 2.795 | 2.795 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 1.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.03 Other | | 0.05933 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37424 -2.9893208 -2.9893208 -0.60381826 0.56307867 -0.78202711 -1.5925063 -2.9893208 0 37500 -2.9893221 -2.9893221 0.064192045 -0.03963698 0.090140749 0.14207237 -2.9893221 0 37600 -2.9893221 -2.9893221 0.0037920738 0.0077547288 0.0076574625 -0.0040359699 -2.9893221 0 37700 -2.9893221 -2.9893221 -0.00019960854 -4.0629483e-05 -0.00020505777 -0.00035313836 -2.9893221 0 37779 -2.9893221 -2.9893221 1.2845363e-09 2.7435091e-08 -5.1535133e-08 2.7953651e-08 -2.9893221 0 Loop time of 4.51999 on 1 procs for 355 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98932080602 -2.98932208412 -2.98932208412 Force two-norm initial, final = 0.0026251 1.44334e-09 Force max component initial, final = 0.00218252 2.735e-10 Final line search alpha, max atom move = 0.5 1.3675e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3521 | 4.3521 | 4.3521 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 0.90 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.02 Other | | 0.1263 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37779 -2.9894881 -2.9894881 -0.60885899 0.58588335 -0.80684334 -1.605617 -2.9894881 0 37800 -2.9894893 -2.9894893 0.0042383886 -0.023933499 0.011617629 0.025031036 -2.9894893 0 37900 -2.9894894 -2.9894894 0.0077089955 0.0077531774 0.0095297215 0.0058440875 -2.9894894 0 38000 -2.9894895 -2.9894895 -0.0030939693 -0.0026187761 -0.0036551842 -0.0030079475 -2.9894895 0 38100 -2.9894895 -2.9894895 0.00056982455 0.00071180174 0.0004191335 0.00057853841 -2.9894895 0 38200 -2.9894895 -2.9894895 -8.7063337e-06 -1.2071836e-05 -3.2671043e-06 -1.0780061e-05 -2.9894895 0 38300 -2.9894895 -2.9894895 4.5990453e-07 2.7837509e-06 -1.8128393e-06 4.0880196e-07 -2.9894895 0 38400 -2.9894895 -2.9894895 9.6420684e-08 -1.489335e-08 2.2968955e-07 7.4465855e-08 -2.9894895 0 38490 -2.9894895 -2.9894895 2.4912374e-10 1.331094e-08 -7.7232302e-09 -4.8403384e-09 -2.9894895 0 Loop time of 7.66945 on 1 procs for 711 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98948814697 -2.98948945055 -2.98948945055 Force two-norm initial, final = 0.0026646 4.65386e-11 Force max component initial, final = 0.00220041 1.82408e-11 Final line search alpha, max atom move = 0.5 9.12039e-12 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4535 | 7.4535 | 7.4535 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047608 | 0.047608 | 0.047608 | 0.0 | 0.62 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.02 Other | | 0.1664 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38490 -2.9896565 -2.9896565 -0.61170589 0.60890349 -0.83102929 -1.6129919 -2.9896565 0 38500 -2.9896575 -2.9896575 0.1469028 0.83838441 -0.065004881 -0.33267113 -2.9896575 0 38600 -2.9896578 -2.9896578 -0.025812778 -0.011228409 -0.030664642 -0.035545282 -2.9896578 0 38700 -2.9896578 -2.9896578 -0.00039403889 -0.0019442009 0.0002123015 0.0005497827 -2.9896578 0 38800 -2.9896578 -2.9896578 1.5244129e-05 9.0273479e-06 1.8348407e-05 1.8356634e-05 -2.9896578 0 38845 -2.9896578 -2.9896578 1.6066206e-10 8.6392543e-08 -5.5274851e-08 -3.0635705e-08 -2.9896578 0 Loop time of 3.5019 on 1 procs for 355 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98965649496 -2.98965781501 -2.98965781501 Force two-norm initial, final = 0.00269718 1.15132e-09 Force max component initial, final = 0.00221043 3.02862e-10 Final line search alpha, max atom move = 0.5 1.51431e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4037 | 3.4037 | 3.4037 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.64 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Other | | 0.07478 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38845 -2.9898252 -2.9898252 -0.61215798 0.63213838 -0.85451932 -1.614093 -2.9898252 0 38900 -2.9898265 -2.9898265 0.02935327 -0.12325581 -0.028678265 0.23999389 -2.9898265 0 39000 -2.9898265 -2.9898265 -0.010169725 -0.012402751 -0.0099925711 -0.008113851 -2.9898265 0 39100 -2.9898265 -2.9898265 -5.653797e-05 0.00026995642 0.00028633712 -0.00072590744 -2.9898265 0 39200 -2.9898265 -2.9898265 -3.3196615e-07 2.6491696e-06 -3.6109752e-06 -3.4092818e-08 -2.9898265 0 39203 -2.9898265 -2.9898265 -4.5325563e-07 -6.1735368e-07 -2.7462629e-07 -4.6778693e-07 -2.9898265 0 Loop time of 4.14739 on 1 procs for 358 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98982519183 -2.98982651846 -2.98982651846 Force two-norm initial, final = 0.00272231 1.56246e-09 Force max component initial, final = 0.00221186 8.45933e-10 Final line search alpha, max atom move = 0.5 4.22966e-10 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9844 | 3.9844 | 3.9844 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 1.70 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.09147 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39203 -2.9899935 -2.9899935 -0.61004055 0.65556358 -0.87721828 -1.608467 -2.9899935 0 39300 -2.9899948 -2.9899948 -0.021546624 -0.011117059 0.0078907459 -0.061413558 -2.9899948 0 39400 -2.9899948 -2.9899948 -1.6907286e-05 2.8672971e-05 0.00058492201 -0.00066431684 -2.9899948 0 39500 -2.9899948 -2.9899948 4.7038701e-05 5.65554e-05 4.938433e-05 3.5176375e-05 -2.9899948 0 39559 -2.9899948 -2.9899948 -4.0539569e-10 -9.8741416e-10 -3.3688369e-09 3.140064e-09 -2.9899948 0 Loop time of 4.14067 on 1 procs for 356 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98999352711 -2.98999484959 -2.98999484959 Force two-norm initial, final = 0.00273954 1.02633e-10 Force max component initial, final = 0.00220407 2.38642e-11 Final line search alpha, max atom move = 0.5 1.19321e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0036 | 4.0036 | 4.0036 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028802 | 0.028802 | 0.028802 | 0.0 | 0.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.1071 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39559 -2.9901607 -2.9901607 -0.60517209 0.67915083 -0.89902243 -1.5956447 -2.9901607 0 39600 -2.990162 -2.990162 -0.02004278 -0.017378519 0.015451062 -0.058200882 -2.990162 0 39700 -2.990162 -2.990162 -0.0077773273 -0.0018478139 -0.0096750141 -0.011809154 -2.990162 0 39800 -2.990162 -2.990162 -3.1992015e-05 -5.4943675e-05 -3.6656432e-05 -4.3759392e-06 -2.990162 0 39900 -2.990162 -2.990162 5.346895e-08 -5.9144109e-07 -5.1027394e-07 1.2621219e-06 -2.990162 0 39929 -2.990162 -2.990162 1.0840247e-09 8.2994038e-08 -1.3284629e-08 -6.6457335e-08 -2.990162 0 Loop time of 3.83552 on 1 procs for 370 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99016073641 -2.9901620433 -2.9901620433 Force two-norm initial, final = 0.00274844 2.27872e-10 Force max component initial, final = 0.00218642 1.13715e-10 Final line search alpha, max atom move = 0.5 5.68573e-11 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7228 | 3.7228 | 3.7228 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023298 | 0.023298 | 0.023298 | 0.0 | 0.61 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.08848 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39929 -2.990326 -2.990326 -0.59737052 0.70286042 -0.91982201 -1.57515 -2.990326 0 40000 -2.9903272 -2.9903272 -0.077171657 -0.1545377 -0.0083573974 -0.068619871 -2.9903272 0 40100 -2.9903273 -2.9903273 0.041752147 0.079162458 0.010620898 0.035473084 -2.9903273 0 40200 -2.9903273 -2.9903273 -0.0085338742 -0.014756057 -0.0040466217 -0.0067989443 -2.9903273 0 40300 -2.9903273 -2.9903273 -0.001619885 -0.0035773764 -0.0065257684 0.0052434898 -2.9903273 0 40400 -2.9903273 -2.9903273 -0.00018835417 -0.00043416909 0.00041645542 -0.00054734885 -2.9903273 0 40420 -2.9903273 -2.9903273 -0.00031848806 0.00037813444 -0.00076475886 -0.00056883976 -2.9903273 0 Loop time of 6.81667 on 1 procs for 491 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99032600026 -2.99032727954 -2.99032727954 Force two-norm initial, final = 0.00274862 1.41541e-06 Force max component initial, final = 0.00215826 1.04786e-06 Final line search alpha, max atom move = 1 1.04786e-06 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6316 | 6.6316 | 6.6316 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065493 | 0.065493 | 0.065493 | 0.0 | 0.96 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.1182 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40420 -2.9904884 -2.9904884 -0.58676689 0.72702196 -0.9402601 -1.5470625 -2.9904884 0 40500 -2.9904896 -2.9904896 -0.012307427 -0.056208799 0.047896037 -0.028609518 -2.9904896 0 40600 -2.9904897 -2.9904897 -0.017913409 -0.0046206598 -0.015971692 -0.033147876 -2.9904897 0 40700 -2.9904897 -2.9904897 -0.0058040005 -0.002982931 -0.0089969306 -0.00543214 -2.9904897 0 40800 -2.9904897 -2.9904897 -9.0403163e-05 -0.00016588406 -2.8248484e-05 -7.7076945e-05 -2.9904897 0 40888 -2.9904897 -2.9904897 -0.00023163459 -0.00012156565 -0.00056906777 -4.2703301e-06 -2.9904897 0 Loop time of 4.26411 on 1 procs for 468 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 = -2.99048844292 -2.99048968281 -2.99048968281 Force two-norm initial, final = 0.00274102 8.01951e-07 Force max component initial, final = 0.0021197 7.79699e-07 Final line search alpha, max atom move = 1 7.79699e-07 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1089 | 4.1089 | 4.1089 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047464 | 0.047464 | 0.047464 | 0.0 | 1.11 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.03 Other | | 0.1064 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40888 -2.9906473 -2.9906473 -0.71879046 0.67421033 -0.96677289 -1.8638088 -2.9906473 0 40900 -2.9906483 -2.9906483 -0.05385661 -0.019383629 -0.11694934 -0.025236866 -2.9906483 0 41000 -2.9906486 -2.9906486 -0.00038778976 0.0014294006 -0.0021515591 -0.00044121072 -2.9906486 0 41100 -2.9906486 -2.9906486 -1.5463538e-05 0.00016975795 -0.00017131991 -4.4828655e-05 -2.9906486 0 41200 -2.9906486 -2.9906486 -2.6447197e-07 1.3052936e-06 1.2999098e-07 -2.2287005e-06 -2.9906486 0 41257 -2.9906486 -2.9906486 -3.6310867e-08 -4.3576043e-08 -2.1752834e-08 -4.3603724e-08 -2.9906486 0 Loop time of 4.50583 on 1 procs for 369 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99064731146 -2.99064864857 -2.99064864857 Force two-norm initial, final = 0.00308071 5.46261e-10 Force max component initial, final = 0.00255361 1.29562e-10 Final line search alpha, max atom move = 0.5 6.47811e-11 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3607 | 4.3607 | 4.3607 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037431 | 0.037431 | 0.037431 | 0.0 | 0.83 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.1066 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41257 -2.9908019 -2.9908019 -0.55555337 0.77510395 -0.97593438 -1.4658297 -2.9908019 0 41300 -2.990803 -2.990803 -0.030444109 0.0096687599 -0.021394985 -0.079606104 -2.990803 0 41400 -2.9908031 -2.9908031 0.0039989077 0.0068434954 0.0063249013 -0.0011716734 -2.9908031 0 41500 -2.9908031 -2.9908031 0.00064791742 -8.3261133e-05 0.00010026269 0.0019267507 -2.9908031 0 41600 -2.9908031 -2.9908031 -0.00027039715 -0.00049525681 -0.00031847427 2.5396207e-06 -2.9908031 0 41612 -2.9908031 -2.9908031 4.3170005e-07 1.4681983e-05 -1.1954546e-05 -1.4323367e-06 -2.9908031 0 Loop time of 3.61694 on 1 procs for 355 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99080194913 -2.99080307287 -2.99080307287 Force two-norm initial, final = 0.00269815 3.40044e-07 Force max component initial, final = 0.00200825 7.65164e-08 Final line search alpha, max atom move = 0.5 3.82582e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5133 | 3.5133 | 3.5133 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024901 | 0.024901 | 0.024901 | 0.0 | 0.69 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.02 Other | | 0.07769 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41612 -2.9909507 -2.9909507 -0.53418118 0.79878911 -0.9915081 -1.4098245 -2.9909507 0 41700 -2.9909517 -2.9909517 -0.012492503 -0.020431226 0.0018190768 -0.018865359 -2.9909517 0 41800 -2.9909517 -2.9909517 -2.4352747e-06 9.8097452e-05 -0.00025358857 0.0001481853 -2.9909517 0 41900 -2.9909517 -2.9909517 2.152008e-05 2.905442e-05 6.6940878e-05 -3.1435059e-05 -2.9909517 0 41965 -2.9909517 -2.9909517 1.7708915e-07 3.9034468e-07 3.1838077e-07 -1.77458e-07 -2.9909517 0 Loop time of 4.71995 on 1 procs for 353 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99095066251 -2.99095170858 -2.99095170858 Force two-norm initial, final = 0.00266092 9.28278e-10 Force max component initial, final = 0.00193146 5.34735e-10 Final line search alpha, max atom move = 0.5 2.67368e-10 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6108 | 4.6108 | 4.6108 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041966 | 0.041966 | 0.041966 | 0.0 | 0.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.02 Other | | 0.06611 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41965 -2.9910925 -2.9910925 -0.50898144 0.82222087 -1.0053886 -1.3437765 -2.9910925 0 42000 -2.9910934 -2.9910934 -0.017670834 0.027909769 -0.041390342 -0.039531929 -2.9910934 0 42100 -2.9910935 -2.9910935 -0.0024085533 0.006569822 -0.015234073 0.0014385911 -2.9910935 0 42200 -2.9910935 -2.9910935 0.0030889302 0.0059853088 0.0016442222 0.0016372596 -2.9910935 0 42300 -2.9910935 -2.9910935 -0.0080097719 -0.011125084 -0.0075398835 -0.0053643486 -2.9910935 0 42400 -2.9910935 -2.9910935 -4.9797149e-05 0.0002176256 3.5535662e-05 -0.00040255271 -2.9910935 0 42428 -2.9910935 -2.9910935 -5.9991075e-05 0.0001132478 -0.00015162052 -0.0001416005 -2.9910935 0 Loop time of 5.71114 on 1 procs for 463 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99109250974 -2.9910934691 -2.9910934691 Force two-norm initial, final = 0.00261431 3.93147e-07 Force max component initial, final = 0.00184092 2.07714e-07 Final line search alpha, max atom move = 0.5 1.03857e-07 Iterations, force evaluations = 463 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2039 | 5.2039 | 5.2039 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15148 | 0.15148 | 0.15148 | 0.0 | 2.65 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Modify | 0.029393 | 0.029393 | 0.029393 | 0.0 | 0.51 Other | | 0.3259 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42428 -2.9912264 -2.9912264 -0.47987404 0.84546461 -1.0176387 -1.267448 -2.9912264 0 42500 -2.9912272 -2.9912272 -0.0034885844 -0.0015195442 -0.0013529729 -0.0075932362 -2.9912272 0 42600 -2.9912272 -2.9912272 -0.00011530585 0.00030142166 -0.0001249509 -0.0005223883 -2.9912272 0 42700 -2.9912272 -2.9912272 -1.9896716e-06 9.0274531e-07 -1.3007092e-06 -5.5710509e-06 -2.9912272 0 42790 -2.9912272 -2.9912272 -9.8548309e-09 -2.8271702e-08 -1.0063044e-08 8.7702538e-09 -2.9912272 0 Loop time of 3.27364 on 1 procs for 362 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99122636117 -2.99122722382 -2.99122722382 Force two-norm initial, final = 0.0025591 4.79889e-11 Force max component initial, final = 0.0017363 3.87272e-11 Final line search alpha, max atom move = 0.5 1.93636e-11 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1838 | 3.1838 | 3.1838 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 0.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.05686 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42790 -2.991351 -2.991351 -0.44655254 0.86805158 -1.027651 -1.1800582 -2.991351 0 42800 -2.9913517 -2.9913517 0.16248955 0.075712805 0.21069012 0.20106572 -2.9913517 0 42900 -2.9913518 -2.9913518 0.0040705651 -0.0065958726 0.027219212 -0.0084116445 -2.9913518 0 43000 -2.9913518 -2.9913518 -0.005189401 -0.0062795831 -0.0030765084 -0.0062121114 -2.9913518 0 43100 -2.9913518 -2.9913518 -2.6088099e-05 -0.00069819139 4.480938e-05 0.00057511772 -2.9913518 0 43145 -2.9913518 -2.9913518 -1.213607e-07 7.5657463e-08 -8.7331464e-07 4.3357508e-07 -2.9913518 0 Loop time of 3.62129 on 1 procs for 355 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99135104673 -2.99135180436 -2.99135180436 Force two-norm initial, final = 0.00249512 1.09533e-07 Force max component initial, final = 0.00161654 2.25766e-08 Final line search alpha, max atom move = 0.5 1.12883e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.485 | 3.485 | 3.485 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03078 | 0.03078 | 0.03078 | 0.0 | 0.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.02 Other | | 0.1047 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43145 -2.9914655 -2.9914655 -0.44584169 0.8042446 -1.0544599 -1.0873098 -2.9914655 0 43200 -2.9914662 -2.9914662 0.002476364 0.065889165 -0.091062012 0.032601939 -2.9914662 0 43300 -2.9914662 -2.9914662 -0.0016956568 -0.0025592473 -0.00071412946 -0.0018135937 -2.9914662 0 43400 -2.9914662 -2.9914662 -3.8749684e-05 0.00019045698 -0.00012271016 -0.00018399587 -2.9914662 0 43500 -2.9914662 -2.9914662 -6.0309353e-08 -3.7401753e-07 1.8369845e-07 9.391014e-09 -2.9914662 0 43501 -2.9914662 -2.9914662 -6.0309353e-08 -3.7401753e-07 1.8369845e-07 9.391014e-09 -2.9914662 0 Loop time of 4.81398 on 1 procs for 356 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9914655185 -2.9914661686 -2.9914661686 Force two-norm initial, final = 0.00238806 5.20182e-09 Force max component initial, final = 0.00148945 1.1431e-09 Final line search alpha, max atom move = 0.5 5.71548e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6409 | 4.6409 | 4.6409 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.45 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.1508 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43501 -2.9915685 -2.9915685 -0.36767371 0.91099953 -1.0418635 -0.97215719 -2.9915685 0 43600 -2.991569 -2.991569 0.0002034266 0.0050816025 -0.0031826176 -0.0012887052 -2.991569 0 43700 -2.991569 -2.991569 0.00012574741 5.6102883e-05 0.00022782892 9.3310422e-05 -2.991569 0 43800 -2.991569 -2.991569 4.418448e-06 5.8242578e-06 2.9993563e-06 4.4317301e-06 -2.991569 0 43856 -2.991569 -2.991569 -2.4249345e-10 -1.8420807e-09 -5.1954263e-09 6.3100267e-09 -2.991569 0 Loop time of 3.60723 on 1 procs for 355 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99156846285 -2.99156899923 -2.99156899923 Force two-norm initial, final = 0.00234838 4.88167e-10 Force max component initial, final = 0.00142715 1.09102e-10 Final line search alpha, max atom move = 0.5 5.45511e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5037 | 3.5037 | 3.5037 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 0.63 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.07984 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43856 -2.9916586 -2.9916586 -0.32163929 0.93153828 -1.0453905 -0.85106565 -2.9916586 0 43900 -2.991659 -2.991659 0.0050942701 0.019821223 -0.0098015968 0.0052631842 -2.991659 0 44000 -2.991659 -2.991659 0.0027331671 -0.00042997629 0.0046988404 0.0039306371 -2.991659 0 44100 -2.991659 -2.991659 1.0499743e-05 1.8232857e-05 -6.7603153e-06 2.0026689e-05 -2.991659 0 44200 -2.991659 -2.991659 -8.7995599e-07 3.8648422e-06 7.9172861e-06 -1.4421996e-05 -2.991659 0 44210 -2.991659 -2.991659 2.954254e-07 8.2578246e-07 -6.8912155e-07 7.4961527e-07 -2.991659 0 Loop time of 3.63811 on 1 procs for 354 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99165858522 -2.99165901172 -2.99165901172 Force two-norm initial, final = 0.00226957 2.08248e-09 Force max component initial, final = 0.00143196 1.13107e-09 Final line search alpha, max atom move = 0.5 5.65535e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5141 | 3.5141 | 3.5141 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 0.94 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.08874 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44210 -2.9917347 -2.9917347 -0.27130871 0.9510297 -1.0464614 -0.71849439 -2.9917347 0 44300 -2.991735 -2.991735 0.00054987139 -0.0024864535 0.00055781338 0.0035782543 -2.991735 0 44400 -2.991735 -2.991735 4.5554557e-05 0.00025298203 0.00069452681 -0.00081084517 -2.991735 0 44500 -2.991735 -2.991735 1.1252379e-06 -1.2052612e-06 -3.455607e-05 3.9137044e-05 -2.991735 0 44564 -2.991735 -2.991735 -3.2671213e-08 1.2774354e-07 -7.5447367e-07 5.287165e-07 -2.991735 0 Loop time of 3.88689 on 1 procs for 354 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9917346593 -2.99173498186 -2.99173498186 Force two-norm initial, final = 0.00219111 1.3988e-09 Force max component initial, final = 0.0014334 1.03347e-09 Final line search alpha, max atom move = 0.5 5.16736e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7585 | 3.7585 | 3.7585 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033922 | 0.033922 | 0.033922 | 0.0 | 0.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.02 Other | | 0.09364 | | | 2.41 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44564 -2.9917955 -2.9917955 -0.2167386 0.96928603 -1.0449751 -0.57452668 -2.9917955 0 44600 -2.9917957 -2.9917957 0.025158154 0.035926366 0.077392972 -0.037844877 -2.9917957 0 44700 -2.9917957 -2.9917957 0.016467439 0.012085507 0.025904164 0.011412647 -2.9917957 0 44800 -2.9917957 -2.9917957 0.0011674174 0.0015849972 0.00068308297 0.0012341719 -2.9917957 0 44900 -2.9917957 -2.9917957 0.00070043285 0.00027061965 0.0010869556 0.00074372335 -2.9917957 0 45000 -2.9917957 -2.9917957 -3.4256422e-06 3.2856645e-05 -3.5579451e-05 -7.5541202e-06 -2.9917957 0 45100 -2.9917957 -2.9917957 -3.4180898e-05 -4.4983081e-05 -2.3833776e-05 -3.3725837e-05 -2.9917957 0 45200 -2.9917957 -2.9917957 1.6005322e-08 -3.3036061e-08 6.1852455e-08 1.919957e-08 -2.9917957 0 45300 -2.9917957 -2.9917957 8.7262202e-10 3.5155965e-09 -4.0744857e-09 3.1767552e-09 -2.9917957 0 45400 -2.9917957 -2.9917957 3.7659596e-10 -7.2416374e-11 2.3776883e-12 1.1998266e-09 -2.9917957 0 45446 -2.9917957 -2.9917957 -2.1353431e-11 2.6761808e-11 1.2330281e-10 -2.1412491e-10 -2.9917957 0 Loop time of 7.67479 on 1 procs for 882 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 = -2.99179547455 -2.99179570384 -2.99179570384 Force two-norm initial, final = 0.00211718 3.69834e-13 Force max component initial, final = 0.00143134 2.93296e-13 Final line search alpha, max atom move = 1 2.93296e-13 Iterations, force evaluations = 882 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4858 | 7.4858 | 7.4858 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 0.65 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.02 Other | | 0.1373 | | | 1.79 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45446 -2.9918399 -2.9918399 -0.15803658 0.98611365 -1.0408505 -0.41937292 -2.9918399 0 45500 -2.99184 -2.99184 -0.002430044 0.012793236 -0.0099863855 -0.010096983 -2.99184 0 45600 -2.99184 -2.99184 1.8344445e-05 0.0004743753 -0.00034027734 -7.9064625e-05 -2.99184 0 45700 -2.99184 -2.99184 4.6042117e-06 9.8835652e-06 -4.4586123e-06 8.3876822e-06 -2.99184 0 45800 -2.99184 -2.99184 -1.9027097e-10 7.2989881e-09 -2.1079568e-09 -5.7618441e-09 -2.99184 0 45802 -2.99184 -2.99184 6.3050819e-10 7.8934057e-09 -1.7918208e-09 -4.2100603e-09 -2.99184 0 Loop time of 2.74708 on 1 procs for 356 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99183985449 -2.99184000633 -2.99184000633 Force two-norm initial, final = 0.00205292 3.4056e-10 Force max component initial, final = 0.00142567 6.33419e-11 Final line search alpha, max atom move = 0.5 3.16709e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6697 | 2.6697 | 2.6697 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 0.73 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.02 Other | | 0.05653 | | | 2.06 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: 52332 ave 52332 max 52332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52332 Ave neighs/atom = 451.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45802 -2.9918667 -2.9918667 -0.095368518 1.0013092 -1.0340305 -0.25338421 -2.9918667 0 45900 -2.9918668 -2.9918668 -0.0018143144 -0.0024705426 -0.0011881785 -0.001784222 -2.9918668 0 46000 -2.9918668 -2.9918668 -1.1927086e-05 -7.1909997e-05 -3.2639783e-05 6.8768523e-05 -2.9918668 0 46100 -2.9918668 -2.9918668 -2.2543112e-08 -4.4612717e-07 -1.7705607e-06 2.1490585e-06 -2.9918668 0 46158 -2.9918668 -2.9918668 -8.9633606e-10 2.887796e-09 -1.1658809e-09 -4.4109233e-09 -2.9918668 0 Loop time of 3.44324 on 1 procs for 356 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99186667398 -2.99186676961 -2.99186676961 Force two-norm initial, final = 0.00200437 9.03443e-11 Force max component initial, final = 0.00141632 2.25103e-11 Final line search alpha, max atom move = 0.5 1.12551e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3286 | 3.3286 | 3.3286 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030981 | 0.030981 | 0.030981 | 0.0 | 0.90 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.02 Other | | 0.08291 | | | 2.41 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: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46158 -2.9918749 -2.9918749 -0.028959713 1.0146655 -1.0244821 -0.077062583 -2.9918749 0 46200 -2.9918749 -2.9918749 0.0026517084 0.001866421 0.00074369915 0.0053450051 -2.9918749 0 46300 -2.9918749 -2.9918749 0.0015867941 0.0018833351 0.0027961419 8.0905436e-05 -2.9918749 0 46400 -2.9918749 -2.9918749 7.4891703e-05 0.00032397803 0.00093990204 -0.001039205 -2.9918749 0 46500 -2.9918749 -2.9918749 9.1038655e-05 0.00061114879 7.9255682e-05 -0.00041728851 -2.9918749 0 46514 -2.9918749 -2.9918749 1.8792499e-07 -9.7451025e-06 1.9211656e-05 -8.9027788e-06 -2.9918749 0 Loop time of 3.64649 on 1 procs for 356 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99187487734 -2.99187494354 -2.99187494354 Force two-norm initial, final = 0.00197804 4.25216e-07 Force max component initial, final = 0.00140323 9.04008e-08 Final line search alpha, max atom move = 0.5 4.52004e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.57 | 3.57 | 3.57 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 0.55 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.02 Other | | 0.05533 | | | 1.52 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: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46514 -2.9918653 -2.9918653 0.034567515 -1.0144333 1.0263158 0.091820036 -2.9918653 0 46600 -2.9918654 -2.9918654 -0.0011083304 -0.0014881693 -0.0010308625 -0.00080595952 -2.9918654 0 46686 -2.9918654 -2.9918654 1.0082653e-05 3.2773842e-05 2.4292457e-05 -2.6818342e-05 -2.9918654 0 Loop time of 2.02346 on 1 procs for 172 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 = -2.99186528317 -2.9918653505 -2.9918653505 Force two-norm initial, final = 0.00198088 6.74953e-08 Force max component initial, final = 0.00140574 4.48924e-08 Final line search alpha, max atom move = 1 4.48924e-08 Iterations, force evaluations = 172 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9726 | 1.9726 | 1.9726 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 0.50 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.02 Other | | 0.0405 | | | 2.00 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: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46686 -2.9918372 -2.9918372 0.10090741 -1.0025722 1.0374996 0.2677949 -2.9918372 0 46700 -2.9918373 -2.9918373 0.013608259 0.045795574 0.021492675 -0.026463473 -2.9918373 0 46800 -2.9918373 -2.9918373 -0.00015359652 -0.00012999776 -5.2923475e-05 -0.00027786833 -2.9918373 0 46900 -2.9918373 -2.9918373 -4.5243496e-07 -1.9185861e-06 -7.7272757e-07 1.3340088e-06 -2.9918373 0 47000 -2.9918373 -2.9918373 3.1780232e-07 2.8395213e-07 1.7757709e-07 4.9187773e-07 -2.9918373 0 47090 -2.9918373 -2.9918373 3.6608376e-09 1.9590125e-09 5.3211004e-09 3.7023998e-09 -2.9918373 0 Loop time of 4.87645 on 1 procs for 404 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 = -2.99183715892 -2.99183725824 -2.99183725824 Force two-norm initial, final = 0.0020127 9.28802e-12 Force max component initial, final = 0.00142106 7.28803e-12 Final line search alpha, max atom move = 1 7.28803e-12 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7549 | 4.7549 | 4.7549 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 0.52 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.09515 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47090 -2.9917916 -2.9917916 0.16364442 -0.98879248 1.0458352 0.43389049 -2.9917916 0 47100 -2.9917917 -2.9917917 0.012683423 0.0079841152 0.005931271 0.024134884 -2.9917917 0 47200 -2.9917917 -2.9917917 0.00010831465 8.5003675e-05 8.3583078e-05 0.0001563572 -2.9917917 0 47286 -2.9917917 -2.9917917 5.111684e-07 2.1577867e-06 9.5942693e-07 -1.5837084e-06 -2.9917917 0 Loop time of 2.00466 on 1 procs for 196 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 = -2.99179156482 -2.99179172246 -2.99179172246 Force two-norm initial, final = 0.00206617 3.90839e-09 Force max component initial, final = 0.00143249 2.9557e-09 Final line search alpha, max atom move = 1 2.9557e-09 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9307 | 1.9307 | 1.9307 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010768 | 0.010768 | 0.010768 | 0.0 | 0.54 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Other | | 0.06281 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47286 -2.9917296 -2.9917296 0.22255249 -0.97319638 1.0514028 0.58945101 -2.9917296 0 47300 -2.9917298 -2.9917298 0.12010973 0.014757015 0.048517546 0.29705462 -2.9917298 0 47400 -2.9917299 -2.9917299 7.9285615e-05 -5.9201095e-05 -0.00012013279 0.00041719073 -2.9917299 0 47500 -2.9917299 -2.9917299 1.3143049e-06 1.0369901e-06 6.7283403e-07 2.2330905e-06 -2.9917299 0 47590 -2.9917299 -2.9917299 -2.2253471e-08 -1.6768379e-07 -2.8249583e-07 3.8341921e-07 -2.9917299 0 Loop time of 2.31989 on 1 procs for 304 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 = -2.99172963007 -2.991729867 -2.991729867 Force two-norm initial, final = 0.00213478 7.00673e-10 Force max component initial, final = 0.00144013 5.25175e-10 Final line search alpha, max atom move = 1 5.25175e-10 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2564 | 2.2564 | 2.2564 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016664 | 0.016664 | 0.016664 | 0.0 | 0.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.02 Other | | 0.04631 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47590 -2.9916525 -2.9916525 0.27742336 -0.95602329 1.0542171 0.73407631 -2.9916525 0 47600 -2.9916528 -2.9916528 0.14413867 0.18736201 0.27231357 -0.027259574 -2.9916528 0 47700 -2.9916529 -2.9916529 0.00048032875 0.0005159734 0.00043765735 0.0004873555 -2.9916529 0 47716 -2.9916529 -2.9916529 -0.00037956473 -0.00051321699 -0.00079428968 0.00016881249 -2.9916529 0 Loop time of 0.874557 on 1 procs for 126 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9916525341 -2.99165286592 -2.99165286592 Force two-norm initial, final = 0.00221256 1.35137e-06 Force max component initial, final = 0.001444 1.08794e-06 Final line search alpha, max atom move = 1 1.08794e-06 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8464 | 0.8464 | 0.8464 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077794 | 0.0077794 | 0.0077794 | 0.0 | 0.89 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.03 Other | | 0.02006 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47716 -2.9915615 -2.9915615 0.32773991 -0.93797291 1.0535526 0.86764003 -2.9915615 0 47800 -2.9915619 -2.9915619 -0.060916984 -0.057179187 -0.065324091 -0.060247674 -2.9915619 0 47891 -2.9915619 -2.9915619 -0.00020528302 -4.1093847e-05 2.9028419e-05 -0.00060378364 -2.9915619 0 Loop time of 1.53506 on 1 procs for 175 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 = -2.99156148949 -2.99156192642 -2.99156192642 Force two-norm initial, final = 0.00229425 8.32933e-07 Force max component initial, final = 0.00144311 8.27032e-07 Final line search alpha, max atom move = 1 8.27032e-07 Iterations, force evaluations = 175 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.03 Other | | 0.06941 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47891 -2.9914577 -2.9914577 0.37435412 -0.9177451 1.0519181 0.98888931 -2.9914577 0 47900 -2.9914581 -2.9914581 -0.3385517 -0.33492745 -0.21424804 -0.46647961 -2.9914581 0 48000 -2.9914583 -2.9914583 -0.00073491083 -0.0007934442 -0.0049236155 0.0035123272 -2.9914583 0 48100 -2.9914583 -2.9914583 1.3291446e-05 1.7584522e-05 1.8844638e-05 3.4451774e-06 -2.9914583 0 48200 -2.9914583 -2.9914583 -1.7477504e-06 -1.3635217e-06 5.6311353e-07 -4.442843e-06 -2.9914583 0 48223 -2.9914583 -2.9914583 2.9235788e-07 2.3346646e-07 3.5456504e-07 2.8904215e-07 -2.9914583 0 Loop time of 3.40907 on 1 procs for 332 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 = -2.99145772469 -2.99145827293 -2.99145827293 Force two-norm initial, final = 0.00237582 8.12181e-10 Force max component initial, final = 0.0014409 4.85669e-10 Final line search alpha, max atom move = 1 4.85669e-10 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2994 | 3.2994 | 3.2994 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 0.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.02 Other | | 0.0828 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48223 -2.9913425 -2.9913425 0.45313283 -0.81167269 1.0654508 1.1056204 -2.9913425 0 48300 -2.9913432 -2.9913432 -0.008056461 -0.013303826 -0.0086961212 -0.0021694352 -2.9913432 0 48400 -2.9913432 -2.9913432 1.5894573e-05 2.4069223e-06 8.6495689e-06 3.6627228e-05 -2.9913432 0 48500 -2.9913432 -2.9913432 4.4394078e-07 5.1212531e-07 1.5854259e-06 -7.6572885e-07 -2.9913432 0 48578 -2.9913432 -2.9913432 1.3965274e-11 -6.9522879e-09 9.2105492e-09 -2.2163655e-09 -2.9913432 0 Loop time of 3.31349 on 1 procs for 355 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99134254173 -2.99134320478 -2.99134320478 Force two-norm initial, final = 0.00241886 1.2267e-10 Force max component initial, final = 0.00151449 2.73798e-11 Final line search alpha, max atom move = 0.5 1.36899e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2374 | 3.2374 | 3.2374 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.60 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.02 Other | | 0.05553 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48578 -2.9912172 -2.9912172 0.49078056 -0.81802239 1.0414446 1.2489195 -2.9912172 0 48600 -2.991218 -2.991218 -0.008438414 -0.073802209 0.038778563 0.0097084047 -2.991218 0 48700 -2.991218 -2.991218 2.341257e-05 0.00027250651 -1.5573373e-05 -0.00018669543 -2.991218 0 48721 -2.991218 -2.991218 -8.1152973e-05 -4.4184594e-05 -0.00015262389 -4.6650431e-05 -2.991218 0 Loop time of 1.27236 on 1 procs for 143 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 = -2.9912172433 -2.99121803252 -2.99121803252 Force two-norm initial, final = 0.00253876 2.64015e-07 Force max component initial, final = 0.00171083 2.0907e-07 Final line search alpha, max atom move = 1 2.0907e-07 Iterations, force evaluations = 143 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2421 | 1.2421 | 1.2421 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079815 | 0.0079815 | 0.0079815 | 0.0 | 0.63 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Other | | 0.02203 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48721 -2.9910831 -2.9910831 0.48752039 -0.8537439 1.029511 1.2867941 -2.9910831 0 48800 -2.9910839 -2.9910839 0.0084303128 -0.091574807 0.01065199 0.10621375 -2.9910839 0 48900 -2.9910839 -2.9910839 7.2589551e-05 1.768228e-05 2.2787226e-05 0.00017729915 -2.9910839 0 49000 -2.9910839 -2.9910839 4.7559447e-05 4.6912559e-05 -1.4707251e-06 9.7236506e-05 -2.9910839 0 49086 -2.9910839 -2.9910839 -4.2735147e-09 -2.9435048e-09 8.4728389e-09 -1.8349878e-08 -2.9910839 0 Loop time of 2.7657 on 1 procs for 365 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99108307314 -2.99108394959 -2.99108394959 Force two-norm initial, final = 0.00259269 9.42617e-10 Force max component initial, final = 0.00176276 1.95307e-10 Final line search alpha, max atom move = 0.5 9.76533e-11 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.687 | 2.687 | 2.687 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.77 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.03 Other | | 0.05661 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52286 ave 52286 max 52286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52286 Ave neighs/atom = 450.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49086 -2.990941 -2.990941 0.51710965 -0.83082335 1.0180584 1.3640939 -2.990941 0 49100 -2.9909418 -2.9909418 0.012503071 0.051227347 0.096803991 -0.11052213 -2.9909418 0 49200 -2.9909419 -2.9909419 0.052368053 0.066364282 0.01655785 0.074182027 -2.9909419 0 49300 -2.990942 -2.990942 0.0012853883 -0.0025219345 0.018332294 -0.011954195 -2.990942 0 49400 -2.990942 -2.990942 -0.005152365 -0.0048467905 -0.0094178499 -0.0011924546 -2.990942 0 49500 -2.990942 -2.990942 -0.00032883477 -0.00021297524 -0.00062439896 -0.00014913011 -2.990942 0 49600 -2.990942 -2.990942 4.9239216e-08 3.7216575e-06 1.2534267e-06 -4.8273665e-06 -2.990942 0 49700 -2.990942 -2.990942 5.42779e-07 5.6951872e-07 5.9962543e-07 4.5919284e-07 -2.990942 0 49793 -2.990942 -2.990942 3.2644779e-09 3.3581087e-09 3.1483199e-09 3.287005e-09 -2.990942 0 Loop time of 6.74619 on 1 procs for 707 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99094098264 -2.99094195652 -2.99094195652 Force two-norm initial, final = 0.00264988 7.97874e-12 Force max component initial, final = 0.0018687 4.60067e-12 Final line search alpha, max atom move = 0.5 2.30033e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5727 | 6.5727 | 6.5727 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03976 | 0.03976 | 0.03976 | 0.0 | 0.59 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.02 Other | | 0.1323 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49793 -2.9907922 -2.9907922 0.57893684 -0.77176048 1.0557761 1.4527949 -2.9907922 0 49800 -2.990793 -2.990793 -0.095124009 -0.0053720082 -0.21655444 -0.063445578 -2.990793 0 49900 -2.9907933 -2.9907933 0.029586115 -0.050446876 0.049330121 0.0898751 -2.9907933 0 50000 -2.9907933 -2.9907933 0.0041366993 0.0082590167 -0.0017863305 0.0059374116 -2.9907933 0 50100 -2.9907933 -2.9907933 0.00015081907 -2.3243111e-05 0.00020172376 0.00027397655 -2.9907933 0 50173 -2.9907933 -2.9907933 8.55289e-07 2.0514084e-06 -5.3402507e-05 5.3916965e-05 -2.9907933 0 Loop time of 2.82843 on 1 procs for 380 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9907922437 -2.99079332196 -2.99079332196 Force two-norm initial, final = 0.002737 1.70759e-07 Force max component initial, final = 0.00199028 7.38637e-08 Final line search alpha, max atom move = 0.5 3.69319e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7527 | 2.7527 | 2.7527 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.71 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.05485 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50173 -2.9906379 -2.9906379 0.60034114 -0.75709699 1.0215288 1.5365916 -2.9906379 0 50200 -2.990639 -2.990639 -0.2881868 -0.2720896 -0.31488596 -0.27758483 -2.990639 0 50300 -2.9906391 -2.9906391 -7.9468999e-05 0.00042524779 -0.00094164429 0.00027798951 -2.9906391 0 50316 -2.9906391 -2.9906391 -5.0558523e-06 -4.861257e-05 2.755663e-05 5.8883829e-06 -2.9906391 0 Loop time of 1.06485 on 1 procs for 143 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99063794671 -2.990639111 -2.990639111 Force two-norm initial, final = 0.00279506 1.65196e-07 Force max component initial, final = 0.00210514 6.66043e-08 Final line search alpha, max atom move = 0.5 3.33022e-08 Iterations, force evaluations = 143 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071697 | 0.0071697 | 0.0071697 | 0.0 | 0.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Other | | 0.02067 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50316 -2.9904791 -2.9904791 0.61805159 -0.7408597 0.97347086 1.6215436 -2.9904791 0 50400 -2.9904803 -2.9904803 0.06737539 0.044589385 0.0898984 0.067638383 -2.9904803 0 50500 -2.9904803 -2.9904803 0.0002370235 -0.00059940828 0.00062179626 0.00068868252 -2.9904803 0 50600 -2.9904803 -2.9904803 -0.00021415094 -0.00086579023 9.5999072e-05 0.00012733834 -2.9904803 0 50666 -2.9904803 -2.9904803 -0.00018488344 4.102243e-05 -0.00022079609 -0.00037487666 -2.9904803 0 Loop time of 3.41181 on 1 procs for 350 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 = -2.9904790806 -2.99048031902 -2.99048031902 Force two-norm initial, final = 0.00284839 6.16825e-07 Force max component initial, final = 0.0022216 5.13597e-07 Final line search alpha, max atom move = 1 5.13597e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2588 | 3.2588 | 3.2588 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036604 | 0.036604 | 0.036604 | 0.0 | 1.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.02 Other | | 0.1156 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50666 -2.9903167 -2.9903167 0.59544642 -0.73573132 0.95247464 1.5695959 -2.9903167 0 50700 -2.9903179 -2.9903179 -0.0074501565 0.0059963293 -0.017155944 -0.011190855 -2.9903179 0 50800 -2.9903179 -2.9903179 3.2122958e-05 -9.8062121e-05 2.545615e-05 0.00016897484 -2.9903179 0 50900 -2.9903179 -2.9903179 5.7855959e-06 7.1480401e-06 9.4285195e-06 7.8022813e-07 -2.9903179 0 51000 -2.9903179 -2.9903179 2.7786609e-08 -2.6987636e-07 -4.4794461e-07 8.0118079e-07 -2.9903179 0 51021 -2.9903179 -2.9903179 2.6534656e-10 1.491164e-08 -2.0529257e-08 6.4136564e-09 -2.9903179 0 Loop time of 4.04843 on 1 procs for 355 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99031666081 -2.99031791477 -2.99031791477 Force two-norm initial, final = 0.00277923 6.42188e-10 Force max component initial, final = 0.00215051 1.39174e-10 Final line search alpha, max atom move = 0.5 6.95868e-11 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9543 | 3.9543 | 3.9543 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.54 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.07137 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51021 -2.9901515 -2.9901515 0.71607912 -0.67335244 0.95765443 1.8639354 -2.9901515 0 51100 -2.9901529 -2.9901529 -0.0045287609 -0.016644128 -0.01809324 0.021151085 -2.9901529 0 51200 -2.9901529 -2.9901529 -0.00055604428 -0.00046336988 -0.00093216065 -0.00027260233 -2.9901529 0 51300 -2.9901529 -2.9901529 -0.00013717979 -8.1546054e-05 5.3865498e-05 -0.00038385881 -2.9901529 0 51319 -2.9901529 -2.9901529 6.0339235e-06 2.4346517e-06 -1.0576907e-05 2.6244025e-05 -2.9901529 0 Loop time of 3.27746 on 1 procs for 298 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99015149562 -2.99015290683 -2.99015290683 Force two-norm initial, final = 0.00308127 5.68307e-08 Force max component initial, final = 0.00255387 3.59579e-08 Final line search alpha, max atom move = 1 3.59579e-08 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1882 | 3.1882 | 3.1882 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 1.16 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.02 Other | | 0.05058 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51319 -2.9899849 -2.9899849 0.61361858 -0.68715817 0.911125 1.6168889 -2.9899849 0 51400 -2.9899862 -2.9899862 0.081081832 0.048385765 0.086361892 0.10849784 -2.9899862 0 51500 -2.9899862 -2.9899862 -0.0053029556 0.00058015458 -0.0043137023 -0.012175319 -2.9899862 0 51581 -2.9899862 -2.9899862 1.7148156e-05 -0.00015324925 -0.00012225063 0.00032694434 -2.9899862 0 Loop time of 1.96033 on 1 procs for 262 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 = -2.9899848876 -2.98998620704 -2.98998620704 Force two-norm initial, final = 0.00278485 5.26718e-07 Force max component initial, final = 0.00221547 4.47977e-07 Final line search alpha, max atom move = 1 4.47977e-07 Iterations, force evaluations = 262 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9055 | 1.9055 | 1.9055 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 0.73 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.02 Other | | 0.04013 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51581 -2.9898172 -2.9898172 0.65478997 -0.65044511 0.96292115 1.6518939 -2.9898172 0 51600 -2.9898184 -2.9898184 0.0073275703 -0.033268015 0.05010773 0.0051429961 -2.9898184 0 51700 -2.9898185 -2.9898185 0.00024759322 0.00075045183 0.00072486645 -0.00073253863 -2.9898185 0 51800 -2.9898185 -2.9898185 1.570494e-05 2.790489e-05 2.3290682e-05 -4.080753e-06 -2.9898185 0 51871 -2.9898185 -2.9898185 1.6648376e-06 6.1312306e-06 2.2530651e-06 -3.3897829e-06 -2.9898185 0 Loop time of 2.46009 on 1 procs for 290 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 = -2.98981717962 -2.98981853435 -2.98981853435 Force two-norm initial, final = 0.00284058 1.05314e-08 Force max component initial, final = 0.00226352 8.40192e-09 Final line search alpha, max atom move = 1 8.40192e-09 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3955 | 2.3955 | 2.3955 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 0.72 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.04616 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51871 -2.9896492 -2.9896492 0.62013763 -0.63938633 0.8655716 1.6342276 -2.9896492 0 51900 -2.9896505 -2.9896505 -0.064014092 -0.0052049322 -0.14589982 -0.040937519 -2.9896505 0 52000 -2.9896505 -2.9896505 -0.0081264483 0.00036317585 -0.0076482013 -0.017094319 -2.9896505 0 52100 -2.9896505 -2.9896505 0.0010968697 0.0019774484 0.00019278348 0.001120377 -2.9896505 0 52200 -2.9896505 -2.9896505 -9.8778169e-06 -0.00019186362 0.00014140335 2.0826819e-05 -2.9896505 0 52300 -2.9896505 -2.9896505 2.4606936e-07 4.155829e-07 -2.0148178e-07 5.2410695e-07 -2.9896505 0 52326 -2.9896505 -2.9896505 2.9758827e-07 1.1510783e-07 6.1271025e-07 1.6494674e-07 -2.9896505 0 Loop time of 3.59379 on 1 procs for 455 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98964921153 -2.98965054894 -2.98965054894 Force two-norm initial, final = 0.00275647 9.73918e-10 Force max component initial, final = 0.0022394 8.39617e-10 Final line search alpha, max atom move = 0.5 4.19809e-10 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4942 | 3.4942 | 3.4942 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 0.74 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.07216 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52326 -2.9894816 -2.9894816 0.65593977 -0.60786442 0.89320768 1.682476 -2.9894816 0 52400 -2.989483 -2.989483 0.070911593 0.039934717 0.11760497 0.055195093 -2.989483 0 52500 -2.989483 -2.989483 0.0070620221 0.0097607717 0.0055039614 0.0059213332 -2.989483 0 52600 -2.989483 -2.989483 0.00049066758 0.00082129517 3.253301e-05 0.00061817457 -2.989483 0 52700 -2.989483 -2.989483 6.445666e-06 -5.0807929e-05 -1.7685407e-05 8.7830334e-05 -2.989483 0 52717 -2.989483 -2.989483 3.0596255e-06 -4.6782897e-05 4.8371754e-05 7.5900194e-06 -2.989483 0 Loop time of 3.44705 on 1 procs for 391 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98948164812 -2.98948300721 -2.98948300721 Force two-norm initial, final = 0.00281407 1.18252e-07 Force max component initial, final = 0.00230559 6.62879e-08 Final line search alpha, max atom move = 0.5 3.3144e-08 Iterations, force evaluations = 391 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.328 | 3.328 | 3.328 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.65 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.02 Other | | 0.09575 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52717 -2.9893152 -2.9893152 0.6161452 -0.59225426 0.81672854 1.6239613 -2.9893152 0 52800 -2.9893166 -2.9893166 -0.00073815718 0.00018320285 -0.0015070482 -0.00089062614 -2.9893166 0 52900 -2.9893166 -2.9893166 6.5893274e-05 9.9130739e-05 3.6733083e-05 6.1816e-05 -2.9893166 0 53000 -2.9893166 -2.9893166 -2.5359555e-05 -1.2089135e-05 -4.0950353e-05 -2.3039176e-05 -2.9893166 0 53090 -2.9893166 -2.9893166 -3.8221037e-07 -4.3764634e-07 -4.6590149e-07 -2.4308328e-07 -2.9893166 0 Loop time of 3.33919 on 1 procs for 373 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 = -2.98931524276 -2.98931655509 -2.98931655509 Force two-norm initial, final = 0.00269557 1.12611e-09 Force max component initial, final = 0.00222549 6.38489e-10 Final line search alpha, max atom move = 1 6.38489e-10 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1939 | 3.1939 | 3.1939 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 1.14 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.02 Other | | 0.1063 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53090 -2.9891505 -2.9891505 0.61074404 -0.5690016 0.79136548 1.6098682 -2.9891505 0 53100 -2.9891515 -2.9891515 0.23460357 0.18465223 0.22158649 0.29757199 -2.9891515 0 53200 -2.9891517 -2.9891517 -0.00059608413 0.0075857609 -0.055057737 0.045683724 -2.9891517 0 53300 -2.9891518 -2.9891518 0.0013188479 0.00012975201 0.0023566074 0.0014701842 -2.9891518 0 53400 -2.9891518 -2.9891518 -0.00021373071 -0.00034766949 -9.2617548e-05 -0.00020090509 -2.9891518 0 53445 -2.9891518 -2.9891518 -2.9603063e-08 -7.1621185e-08 -7.3177639e-07 7.1458839e-07 -2.9891518 0 Loop time of 3.37211 on 1 procs for 355 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98915046949 -2.9891517551 -2.9891517551 Force two-norm initial, final = 0.00265439 9.41257e-08 Force max component initial, final = 0.00220626 1.78296e-08 Final line search alpha, max atom move = 0.5 8.9148e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2624 | 3.2624 | 3.2624 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.65 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.08692 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53445 -2.9889879 -2.9889879 0.60324238 -0.54602293 0.76548561 1.5902645 -2.9889879 0 53500 -2.9889892 -2.9889892 0.073423055 0.16681059 0.021293625 0.032164945 -2.9889892 0 53600 -2.9889892 -2.9889892 2.2679836e-05 4.801911e-05 -3.8644665e-05 5.8665064e-05 -2.9889892 0 53700 -2.9889892 -2.9889892 -1.802728e-06 -8.4442421e-06 -2.368844e-06 5.4049021e-06 -2.9889892 0 53800 -2.9889892 -2.9889892 -1.8704036e-10 -3.7406425e-09 -5.6423977e-09 8.8219191e-09 -2.9889892 0 Loop time of 4.14207 on 1 procs for 355 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98898791286 -2.98898916399 -2.98898916399 Force two-norm initial, final = 0.00260657 4.33882e-11 Force max component initial, final = 0.00217947 1.20904e-11 Final line search alpha, max atom move = 0.5 6.04521e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0611 | 4.0611 | 4.0611 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.53 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.05826 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53800 -2.9888281 -2.9888281 0.59379468 -0.52328416 0.73911949 1.5655487 -2.9888281 0 53900 -2.9888293 -2.9888293 0.0031198401 0.0021405678 0.005321285 0.0018976675 -2.9888293 0 54000 -2.9888293 -2.9888293 -0.00085223952 -0.0034830797 0.00058909086 0.00033727032 -2.9888293 0 54100 -2.9888293 -2.9888293 -3.5533444e-05 -1.8229985e-05 -5.9287801e-05 -2.9082545e-05 -2.9888293 0 54156 -2.9888293 -2.9888293 -1.9336896e-07 -6.2826674e-07 -3.2460662e-07 3.7276647e-07 -2.9888293 0 Loop time of 3.38906 on 1 procs for 356 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98882808375 -2.9888292931 -2.9888292931 Force two-norm initial, final = 0.0025525 1.92466e-08 Force max component initial, final = 0.00214568 2.95392e-09 Final line search alpha, max atom move = 0.5 1.47696e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2763 | 3.2763 | 3.2763 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.08987 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52318 ave 52318 max 52318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52318 Ave neighs/atom = 451.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54156 -2.9886714 -2.9886714 0.58255446 -0.50079584 0.71233973 1.5361195 -2.9886714 0 54200 -2.9886725 -2.9886725 -0.061063541 -0.045296596 -0.049652546 -0.088241482 -2.9886725 0 54300 -2.9886726 -2.9886726 0.031529262 0.02350759 0.076064781 -0.0049845857 -2.9886726 0 54400 -2.9886726 -2.9886726 9.4525566e-05 2.2310073e-05 -0.00059535313 0.00085661976 -2.9886726 0 54500 -2.9886726 -2.9886726 -0.00028791161 -0.00010678696 -0.0004349337 -0.00032201418 -2.9886726 0 54535 -2.9886726 -2.9886726 7.758545e-07 4.8772875e-07 1.7863878e-06 5.3446933e-08 -2.9886726 0 Loop time of 2.86857 on 1 procs for 379 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98867144938 -2.98867261093 -2.98867261093 Force two-norm initial, final = 0.00249266 8.7997e-09 Force max component initial, final = 0.00210542 2.44849e-09 Final line search alpha, max atom move = 0.5 1.22425e-09 Iterations, force evaluations = 379 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7535 | 2.7535 | 2.7535 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.02 Other | | 0.09367 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54535 -2.9885184 -2.9885184 0.56966697 -0.47856065 0.68521527 1.5023463 -2.9885184 0 54600 -2.9885195 -2.9885195 0.03140194 0.070380865 0.006508409 0.017316545 -2.9885195 0 54700 -2.9885195 -2.9885195 -0.0074634399 -0.0024669332 -0.014059451 -0.0058639357 -2.9885195 0 54800 -2.9885195 -2.9885195 0.0037910046 0.0062564773 0.0018381141 0.0032784224 -2.9885195 0 54888 -2.9885195 -2.9885195 -2.0701573e-05 0.000252375 -0.00025168872 -6.2790993e-05 -2.9885195 0 Loop time of 2.76884 on 1 procs for 353 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98851843706 -2.98851954567 -2.98851954567 Force two-norm initial, final = 0.00242746 6.48419e-07 Force max component initial, final = 0.0020592 3.45937e-07 Final line search alpha, max atom move = 0.5 1.72968e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6951 | 2.6951 | 2.6951 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.71 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.02 Other | | 0.05349 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54888 -2.9883694 -2.9883694 0.55524632 -0.45633368 0.65754979 1.4645228 -2.9883694 0 54900 -2.9883704 -2.9883704 -0.0021213829 0.018973217 -0.021128402 -0.0042089641 -2.9883704 0 55000 -2.9883705 -2.9883705 0.0013535715 -0.00047522273 0.00019608084 0.0043398563 -2.9883705 0 55100 -2.9883705 -2.9883705 0.00045369781 0.00039423355 0.00048824704 0.00047861283 -2.9883705 0 55200 -2.9883705 -2.9883705 0.00020689197 0.00029167133 0.00020972653 0.00011927804 -2.9883705 0 55244 -2.9883705 -2.9883705 -7.2923835e-09 -1.6183766e-06 8.392443e-07 7.5725519e-07 -2.9883705 0 Loop time of 3.89141 on 1 procs for 356 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98836943582 -2.98837048785 -2.98837048785 Force two-norm initial, final = 0.00235705 1.74566e-08 Force max component initial, final = 0.00200742 3.14372e-09 Final line search alpha, max atom move = 0.5 1.57186e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7838 | 3.7838 | 3.7838 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 0.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.02 Other | | 0.08539 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55244 -2.9882248 -2.9882248 0.5394785 -0.43486531 0.630149 1.4231518 -2.9882248 0 55300 -2.9882258 -2.9882258 -0.030204629 -0.037609009 -0.0242228 -0.028782078 -2.9882258 0 55400 -2.9882258 -2.9882258 -0.008057834 -0.0092839628 -0.0011402276 -0.013749312 -2.9882258 0 55500 -2.9882258 -2.9882258 -0.0014768642 0.0024674635 -0.0016551595 -0.0052428965 -2.9882258 0 55600 -2.9882258 -2.9882258 -0.00010803074 0.00059241617 -0.0002677164 -0.000648792 -2.9882258 0 55700 -2.9882258 -2.9882258 -2.4242664e-05 6.189884e-05 -5.7897008e-05 -7.6729822e-05 -2.9882258 0 55800 -2.9882258 -2.9882258 -1.2868564e-07 1.1250585e-07 -8.2306847e-08 -4.1625592e-07 -2.9882258 0 55900 -2.9882258 -2.9882258 -1.8492187e-09 8.93133e-09 -9.7944873e-10 -1.3499537e-08 -2.9882258 0 55950 -2.9882258 -2.9882258 5.0256564e-13 -9.1162019e-12 3.0637228e-12 7.560176e-12 -2.9882258 0 Loop time of 6.88318 on 1 procs for 706 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98822480192 -2.98822579279 -2.98822579279 Force two-norm initial, final = 0.0022827 1.469e-13 Force max component initial, final = 0.00195078 3.76766e-14 Final line search alpha, max atom move = 0.5 1.88383e-14 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6276 | 6.6276 | 6.6276 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059215 | 0.059215 | 0.059215 | 0.0 | 0.86 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.02 Other | | 0.1945 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55950 -2.9880849 -2.9880849 0.52242641 -0.41339762 0.60230909 1.3783678 -2.9880849 0 56000 -2.9880858 -2.9880858 0.023372821 0.0031789021 -0.010936845 0.077876406 -2.9880858 0 56100 -2.9880858 -2.9880858 0.0014558283 -0.00079194532 0.0073419481 -0.0021825178 -2.9880858 0 56200 -2.9880858 -2.9880858 -0.00024796579 -0.00075171412 0.00044261249 -0.00043479573 -2.9880858 0 56300 -2.9880858 -2.9880858 3.244833e-05 5.3318312e-06 6.6570396e-05 2.5442763e-05 -2.9880858 0 56308 -2.9880858 -2.9880858 5.6306239e-07 3.7135183e-06 -2.9090248e-06 8.8469362e-07 -2.9880858 0 Loop time of 3.75333 on 1 procs for 358 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98808485529 -2.98808578317 -2.98808578317 Force two-norm initial, final = 0.0022039 1.20667e-08 Force max component initial, final = 0.00188945 5.09069e-09 Final line search alpha, max atom move = 0.5 2.54534e-09 Iterations, force evaluations = 358 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5855 | 3.5855 | 3.5855 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.02 Other | | 0.1452 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52302 ave 52302 max 52302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52302 Ave neighs/atom = 450.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56308 -2.9879499 -2.9879499 0.61362763 -0.38690496 0.62998774 1.5978001 -2.9879499 0 56400 -2.9879509 -2.9879509 -0.049308826 -0.050459047 -0.027201359 -0.070266071 -2.9879509 0 56500 -2.9879509 -2.9879509 0.00079519734 0.0032208938 0.0027117194 -0.0035470212 -2.9879509 0 56600 -2.9879509 -2.9879509 0.00073721386 0.00097404828 0.00026055163 0.00097704167 -2.9879509 0 56677 -2.9879509 -2.9879509 -1.464029e-06 6.7941787e-05 -5.0773962e-05 -2.1559912e-05 -2.9879509 0 Loop time of 4.14011 on 1 procs for 369 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98794994999 -2.98795091271 -2.98795091271 Force two-norm initial, final = 0.00246856 1.9311e-07 Force max component initial, final = 0.00219032 9.31416e-08 Final line search alpha, max atom move = 0.5 4.65708e-08 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0296 | 4.0296 | 4.0296 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 0.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.02 Other | | 0.08858 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52295 ave 52295 max 52295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52295 Ave neighs/atom = 450.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56677 -2.9878207 -2.9878207 0.55718155 -0.26943923 0.56210027 1.3788836 -2.9878207 0 56700 -2.9878215 -2.9878215 0.046692005 0.046804048 0.047005967 0.046266 -2.9878215 0 56800 -2.9878216 -2.9878216 -0.034265691 -0.015176705 -0.06793727 -0.0196831 -2.9878216 0 56900 -2.9878216 -2.9878216 -0.00025890163 -0.0033461065 0.0046042944 -0.0020348927 -2.9878216 0 57000 -2.9878216 -2.9878216 0.00079411372 0.00014162125 0.00023297637 0.0020077435 -2.9878216 0 57100 -2.9878216 -2.9878216 -0.00024020778 -0.00015287411 -0.00038785065 -0.00017989859 -2.9878216 0 57200 -2.9878216 -2.9878216 4.3824402e-06 -8.8032145e-06 0.00019427186 -0.00017232133 -2.9878216 0 57300 -2.9878216 -2.9878216 2.7464986e-05 2.0459879e-05 1.5779904e-05 4.6155174e-05 -2.9878216 0 57384 -2.9878216 -2.9878216 -1.7009326e-08 1.5637859e-07 -1.8444577e-07 -2.2960799e-08 -2.9878216 0 Loop time of 8.20463 on 1 procs for 707 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98782073593 -2.98782157663 -2.98782157663 Force two-norm initial, final = 0.00213322 4.63419e-09 Force max component initial, final = 0.00189029 8.13434e-10 Final line search alpha, max atom move = 0.5 4.06717e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9556 | 7.9556 | 7.9556 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056168 | 0.056168 | 0.056168 | 0.0 | 0.68 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.02 Other | | 0.1912 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52295 ave 52295 max 52295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52295 Ave neighs/atom = 450.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57384 -2.9876971 -2.9876971 0.46371665 -0.35037267 0.51725267 1.2242699 -2.9876971 0 57400 -2.9876977 -2.9876977 -0.0077709836 -0.0051885461 -0.0012905478 -0.016833857 -2.9876977 0 57500 -2.9876978 -2.9876978 0.00072447361 0.0048672587 0.0049649234 -0.0076587613 -2.9876978 0 57600 -2.9876978 -2.9876978 4.8454932e-05 -0.00022216786 -3.9059774e-05 0.00040659243 -2.9876978 0 57655 -2.9876978 -2.9876978 -3.147473e-06 1.2530996e-05 1.5680584e-05 -3.7653999e-05 -2.9876978 0 Loop time of 3.24572 on 1 procs for 271 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 = -2.98769707489 -2.98769780521 -2.98769780521 Force two-norm initial, final = 0.00194267 6.81931e-08 Force max component initial, final = 0.00167839 5.16207e-08 Final line search alpha, max atom move = 1 5.16207e-08 Iterations, force evaluations = 271 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1677 | 3.1677 | 3.1677 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016446 | 0.016446 | 0.016446 | 0.0 | 0.51 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.02 Other | | 0.06101 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52311 ave 52311 max 52311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52311 Ave neighs/atom = 450.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57655 -2.9875791 -2.9875791 0.44266087 -0.32987245 0.48906864 1.1687864 -2.9875791 0 57700 -2.9875797 -2.9875797 -0.012651562 0.0018290694 0.00039168766 -0.040175442 -2.9875797 0 57800 -2.9875797 -2.9875797 -0.00069978462 0.00068015002 0.00024660784 -0.0030261117 -2.9875797 0 57900 -2.9875797 -2.9875797 -3.7313927e-05 0.00010272164 8.9118869e-05 -0.00030378229 -2.9875797 0 58000 -2.9875797 -2.9875797 -4.8854133e-08 1.0118439e-05 6.9421929e-06 -1.7207194e-05 -2.9875797 0 58025 -2.9875797 -2.9875797 3.3287989e-07 -1.0225587e-07 -3.3259976e-07 1.4334953e-06 -2.9875797 0 Loop time of 3.96311 on 1 procs for 370 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98757905689 -2.98757972183 -2.98757972183 Force two-norm initial, final = 0.00185067 4.01276e-09 Force max component initial, final = 0.00160237 1.96527e-09 Final line search alpha, max atom move = 0.5 9.82634e-10 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8665 | 3.8665 | 3.8665 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.56 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.07353 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52311 ave 52311 max 52311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52311 Ave neighs/atom = 450.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58025 -2.9874669 -2.9874669 0.42082945 -0.3096149 0.46082071 1.1112825 -2.9874669 0 58100 -2.9874675 -2.9874675 -0.032694271 -0.048048553 -0.058888731 0.0088544726 -2.9874675 0 58200 -2.9874675 -2.9874675 -0.00085572155 -0.00097447259 -0.0015412649 -5.1427161e-05 -2.9874675 0 58300 -2.9874675 -2.9874675 -0.00048979353 0.00027933933 -0.0012283364 -0.00052038347 -2.9874675 0 58388 -2.9874675 -2.9874675 -2.0999589e-05 -8.2290906e-05 4.3077239e-06 1.4984415e-05 -2.9874675 0 Loop time of 3.55941 on 1 procs for 363 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98746691917 -2.98746751952 -2.98746751952 Force two-norm initial, final = 0.00175616 1.9891e-07 Force max component initial, final = 0.00152357 1.12825e-07 Final line search alpha, max atom move = 0.5 5.64126e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4481 | 3.4481 | 3.4481 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.59 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.0892 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52303 ave 52303 max 52303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52303 Ave neighs/atom = 450.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58388 -2.9873608 -2.9873608 0.3982697 -0.28963637 0.43258333 1.0518621 -2.9873608 0 58400 -2.9873613 -2.9873613 -0.0050069129 -0.0026380955 0.0077259994 -0.020108643 -2.9873613 0 58500 -2.9873614 -2.9873614 1.7978782e-05 0.00024384549 -0.00074199793 0.00055208878 -2.9873614 0 58600 -2.9873614 -2.9873614 -4.2657096e-06 -2.8718727e-06 -4.7142278e-06 -5.2110283e-06 -2.9873614 0 58700 -2.9873614 -2.9873614 1.9205652e-07 9.8501966e-09 7.5080537e-07 -1.8448602e-07 -2.9873614 0 58742 -2.9873614 -2.9873614 8.2922522e-09 2.9287662e-07 -5.1550057e-08 -2.164498e-07 -2.9873614 0 Loop time of 3.51088 on 1 procs for 354 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98736083363 -2.98736137134 -2.98736137134 Force two-norm initial, final = 0.00165934 5.48927e-10 Force max component initial, final = 0.00144215 4.01559e-10 Final line search alpha, max atom move = 0.5 2.00779e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3972 | 3.3972 | 3.3972 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.09092 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58742 -2.9872611 -2.9872611 0.41132954 -0.19170334 0.41250883 1.0131831 -2.9872611 0 58800 -2.9872616 -2.9872616 0.046166178 0.064716546 0.023723291 0.050058696 -2.9872616 0 58900 -2.9872616 -2.9872616 -0.00092266607 0.00096943758 0.0017038241 -0.0054412598 -2.9872616 0 59000 -2.9872616 -2.9872616 -5.8771652e-05 -0.00012074661 -6.0808221e-05 5.2398743e-06 -2.9872616 0 59015 -2.9872616 -2.9872616 -3.0993164e-05 -2.6100264e-05 -1.9283602e-05 -4.7595628e-05 -2.9872616 0 Loop time of 2.29012 on 1 procs for 273 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 = -2.98726114685 -2.98726163368 -2.98726163368 Force two-norm initial, final = 0.00157027 8.28389e-08 Force max component initial, final = 0.00138915 6.5257e-08 Final line search alpha, max atom move = 1 6.5257e-08 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2145 | 2.2145 | 2.2145 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 0.71 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.02 Other | | 0.05888 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59015 -2.9871679 -2.9871679 0.314407 -0.30955869 0.37596244 0.87681724 -2.9871679 0 59100 -2.9871683 -2.9871683 -0.00065630613 -0.0022703719 -0.0017925784 0.0020940319 -2.9871683 0 59194 -2.9871683 -2.9871683 -0.00012159988 -0.00012390703 -0.00012230302 -0.00011858959 -2.9871683 0 Loop time of 2.1103 on 1 procs for 179 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 = -2.98716791453 -2.98716831694 -2.98716831694 Force two-norm initial, final = 0.00142034 2.89263e-07 Force max component initial, final = 0.00120221 1.69895e-07 Final line search alpha, max atom move = 1 1.69895e-07 Iterations, force evaluations = 179 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.031 | 2.031 | 2.031 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 0.48 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.02 Other | | 0.06868 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59194 -2.9870813 -2.9870813 0.30815322 -0.2750094 0.34773286 0.8517362 -2.9870813 0 59200 -2.9870815 -2.9870815 0.015861483 -0.040956287 -0.014275173 0.10281591 -2.9870815 0 59299 -2.9870816 -2.9870816 -8.0551616e-06 -2.7588634e-05 -0.00012786573 0.00013128888 -2.9870816 0 Loop time of 0.977017 on 1 procs for 105 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 = -2.98708125272 -2.98708160968 -2.98708160968 Force two-norm initial, final = 0.00135753 5.03415e-07 Force max component initial, final = 0.00116785 1.80014e-07 Final line search alpha, max atom move = 1 1.80014e-07 Iterations, force evaluations = 105 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95433 | 0.95433 | 0.95433 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061698 | 0.0061698 | 0.0061698 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Other | | 0.01627 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59299 -2.9870012 -2.9870012 0.30174539 -0.21238988 0.31958511 0.79804096 -2.9870012 0 59300 -2.9870012 -2.9870012 -0.17143693 -0.29270226 -0.12412807 -0.097480442 -2.9870012 0 59400 -2.9870015 -2.9870015 -0.00016881859 -0.000318797 -0.001101924 0.00091426525 -2.9870015 0 59436 -2.9870015 -2.9870015 5.5360119e-06 -1.6220283e-05 3.6679814e-05 -3.8514954e-06 -2.9870015 0 Loop time of 1.31874 on 1 procs for 137 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98700122563 -2.98700153391 -2.98700153391 Force two-norm initial, final = 0.00125231 8.09176e-08 Force max component initial, final = 0.00109424 5.02947e-08 Final line search alpha, max atom move = 0.5 2.51474e-08 Iterations, force evaluations = 137 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2727 | 1.2727 | 1.2727 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076756 | 0.0076756 | 0.0076756 | 0.0 | 0.58 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Other | | 0.03815 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52335 ave 52335 max 52335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52335 Ave neighs/atom = 451.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59436 -2.9869279 -2.9869279 0.27665559 -0.19319007 0.29162984 0.73152701 -2.9869279 0 59500 -2.9869281 -2.9869281 0.047518508 0.073598901 0.038679894 0.030276729 -2.9869281 0 59600 -2.9869281 -2.9869281 0.0033635156 0.021710192 -0.010026062 -0.0015935833 -2.9869281 0 59700 -2.9869281 -2.9869281 -0.00085710304 -0.0012817759 -0.00037911299 -0.00091042023 -2.9869281 0 59789 -2.9869281 -2.9869281 2.6251972e-06 -2.1866124e-05 2.347631e-05 6.2654057e-06 -2.9869281 0 Loop time of 4.20844 on 1 procs for 353 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98692787394 -2.98692813326 -2.98692813326 Force two-norm initial, final = 0.00114682 8.31982e-08 Force max component initial, final = 0.00100306 3.21909e-08 Final line search alpha, max atom move = 0.5 1.60954e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1014 | 4.1014 | 4.1014 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.52 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.08431 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52335 ave 52335 max 52335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52335 Ave neighs/atom = 451.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59789 -2.9868613 -2.9868613 0.25119679 -0.17414663 0.26354058 0.66419642 -2.9868613 0 59800 -2.9868614 -2.9868614 -0.045609052 -0.11337616 -0.014390279 -0.0090607177 -2.9868614 0 59900 -2.9868615 -2.9868615 -0.025573871 0.002411705 -0.051783362 -0.027349957 -2.9868615 0 60000 -2.9868615 -2.9868615 0.00078132897 0.0015440966 5.8732379e-05 0.00074115798 -2.9868615 0 60100 -2.9868615 -2.9868615 2.648519e-05 -2.9213146e-05 2.7476611e-05 8.1192104e-05 -2.9868615 0 60145 -2.9868615 -2.9868615 9.14963e-09 -1.0692103e-08 -3.8766974e-08 7.6907967e-08 -2.9868615 0 Loop time of 3.34465 on 1 procs for 356 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9868612781 -2.98686149194 -2.98686149194 Force two-norm initial, final = 0.00104026 6.56213e-09 Force max component initial, final = 0.000910753 1.22622e-09 Final line search alpha, max atom move = 0.5 6.13109e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.238 | 3.238 | 3.238 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 0.67 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.08337 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52335 ave 52335 max 52335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52335 Ave neighs/atom = 451.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60145 -2.9868016 -2.9868016 0.18877268 -0.25716717 0.23341035 0.59007487 -2.9868016 0 60200 -2.9868018 -2.9868018 0.016705948 0.077708313 -0.018180094 -0.0094103757 -2.9868018 0 60300 -2.9868018 -2.9868018 -2.3174974e-05 -4.4100828e-05 -5.242621e-05 2.7002115e-05 -2.9868018 0 60361 -2.9868018 -2.9868018 4.6919272e-06 2.8515513e-06 5.5392192e-06 5.6850111e-06 -2.9868018 0 Loop time of 1.67711 on 1 procs for 216 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98680162754 -2.98680179703 -2.98680179703 Force two-norm initial, final = 0.000965817 1.16953e-08 Force max component initial, final = 0.000809129 7.79543e-09 Final line search alpha, max atom move = 1 7.79543e-09 Iterations, force evaluations = 216 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 0.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.02 Other | | 0.03259 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52319 ave 52319 max 52319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52319 Ave neighs/atom = 451.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60361 -2.986749 -2.986749 0.19907874 -0.13731889 0.20749843 0.52705668 -2.986749 0 60400 -2.9867491 -2.9867491 0.0098023137 0.036549685 -0.013852945 0.0067102015 -2.9867491 0 60500 -2.9867491 -2.9867491 0.010597915 0.024319021 -0.0094772438 0.016951968 -2.9867491 0 60600 -2.9867491 -2.9867491 -3.8058604e-05 2.7576452e-05 -0.0001413736 -3.7866048e-07 -2.9867491 0 60700 -2.9867491 -2.9867491 -2.4870995e-06 3.1445913e-06 -7.6205316e-06 -2.9853582e-06 -2.9867491 0 60717 -2.9867491 -2.9867491 -4.1987682e-08 -7.508148e-08 -3.8911019e-08 -1.1970546e-08 -2.9867491 0 Loop time of 2.82431 on 1 procs for 356 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98674897887 -2.98674911339 -2.98674911339 Force two-norm initial, final = 0.000824417 3.12126e-09 Force max component initial, final = 0.000722725 6.44041e-10 Final line search alpha, max atom move = 0.5 3.22021e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7142 | 2.7142 | 2.7142 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.02 Other | | 0.08786 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52334 ave 52334 max 52334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52334 Ave neighs/atom = 451.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60717 -2.9867033 -2.9867033 0.17281629 -0.11862779 0.17955645 0.45752021 -2.9867033 0 60800 -2.9867034 -2.9867034 0.022292664 0.051918974 0.0035664009 0.011392618 -2.9867034 0 60900 -2.9867034 -2.9867034 5.0393656e-05 0.0001305459 -5.2623674e-05 7.3258744e-05 -2.9867034 0 61000 -2.9867034 -2.9867034 9.1069659e-06 -1.7608583e-06 1.22176e-05 1.6864156e-05 -2.9867034 0 61069 -2.9867034 -2.9867034 -3.0897024e-08 3.5395842e-07 -3.9284793e-07 -5.3801564e-08 -2.9867034 0 Loop time of 3.79366 on 1 procs for 352 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98670328162 -2.986703383 -2.986703383 Force two-norm initial, final = 0.0007152 2.90672e-09 Force max component initial, final = 0.000627381 8.18408e-10 Final line search alpha, max atom move = 0.5 4.09204e-10 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6873 | 3.6873 | 3.6873 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033192 | 0.033192 | 0.033192 | 0.0 | 0.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.02 Other | | 0.07233 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52334 ave 52334 max 52334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52334 Ave neighs/atom = 451.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61069 -2.9866646 -2.9866646 0.14637022 -0.10002506 0.15166552 0.38747019 -2.9866646 0 61100 -2.9866646 -2.9866646 -0.019955016 -0.041800975 0.0015750585 -0.019639132 -2.9866646 0 61200 -2.9866647 -2.9866647 0.00022788897 0.00036206259 8.630073e-05 0.00023530358 -2.9866647 0 61300 -2.9866647 -2.9866647 -4.6917323e-06 -7.7606108e-06 3.9363288e-06 -1.0250915e-05 -2.9866647 0 61400 -2.9866647 -2.9866647 -9.4107017e-08 -2.555532e-07 1.1548299e-07 -1.4225084e-07 -2.9866647 0 61424 -2.9866647 -2.9866647 4.6740441e-10 7.8181732e-10 -1.0058451e-10 7.2098041e-10 -2.9866647 0 Loop time of 3.12813 on 1 procs for 355 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98666457889 -2.98666465161 -2.98666465161 Force two-norm initial, final = 0.000605372 5.45016e-11 Force max component initial, final = 0.00053133 1.0748e-11 Final line search alpha, max atom move = 0.5 5.37402e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0191 | 3.0191 | 3.0191 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 1.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.02 Other | | 0.05545 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52366 ave 52366 max 52366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52366 Ave neighs/atom = 451.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61424 -2.9866329 -2.9866329 0.11977093 -0.081502708 0.12381876 0.31699673 -2.9866329 0 61500 -2.986633 -2.986633 -0.00054798127 0.0011045704 -0.0026704213 -7.8092971e-05 -2.986633 0 61600 -2.986633 -2.986633 7.5932436e-05 0.00016168629 -0.00010722509 0.0001733361 -2.986633 0 61700 -2.986633 -2.986633 1.3202275e-06 2.9900304e-06 -2.7213477e-07 1.2427868e-06 -2.986633 0 61778 -2.986633 -2.986633 9.9321073e-09 -7.3229311e-08 -1.8496536e-07 2.8799099e-07 -2.986633 0 Loop time of 3.57826 on 1 procs for 354 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98663290828 -2.98663295697 -2.98663295697 Force two-norm initial, final = 0.000495045 5.24346e-10 Force max component initial, final = 0.000434695 3.94919e-10 Final line search alpha, max atom move = 0.5 1.9746e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3951 | 3.3951 | 3.3951 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036775 | 0.036775 | 0.036775 | 0.0 | 1.03 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.1456 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52366 ave 52366 max 52366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52366 Ave neighs/atom = 451.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61778 -2.9866083 -2.9866083 0.093051795 -0.063047516 0.096011621 0.24619128 -2.9866083 0 61800 -2.9866083 -2.9866083 0.00034256514 -0.0049313187 0.0017991436 0.0041598706 -2.9866083 0 61900 -2.9866083 -2.9866083 -2.9844523e-06 -6.9572428e-07 -8.7019958e-06 4.4436307e-07 -2.9866083 0 62000 -2.9866083 -2.9866083 -1.1372641e-06 -1.2481995e-06 -8.3499202e-07 -1.3286007e-06 -2.9866083 0 62090 -2.9866083 -2.9866083 -3.0574125e-09 2.7183142e-08 -1.5765031e-08 -2.0590349e-08 -2.9866083 0 Loop time of 3.13194 on 1 procs for 312 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 = -2.98660829993 -2.98660832932 -2.98660832932 Force two-norm initial, final = 0.000384328 5.20679e-11 Force max component initial, final = 0.000337602 3.72766e-11 Final line search alpha, max atom move = 1 3.72766e-11 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0486 | 3.0486 | 3.0486 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.02 Other | | 0.0657 | | | 2.10 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: 52366 ave 52366 max 52366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52366 Ave neighs/atom = 451.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62090 -2.9865908 -2.9865908 0.066244885 -0.044647426 0.068241184 0.1751409 -2.9865908 0 62100 -2.9865908 -2.9865908 -0.0027337831 0.0076488121 -0.003734055 -0.012116106 -2.9865908 0 62200 -2.9865908 -2.9865908 0.00014475171 -3.1263144e-05 0.0009537404 -0.00048822212 -2.9865908 0 62242 -2.9865908 -2.9865908 -6.0002469e-05 -4.1302769e-05 -5.0112629e-05 -8.8592007e-05 -2.9865908 0 Loop time of 1.60839 on 1 procs for 152 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 = -2.98659077684 -2.98659079173 -2.98659079173 Force two-norm initial, final = 0.00027333 1.51703e-07 Force max component initial, final = 0.000240172 1.21487e-07 Final line search alpha, max atom move = 1 1.21487e-07 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5732 | 1.5732 | 1.5732 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092537 | 0.0092537 | 0.0092537 | 0.0 | 0.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Other | | 0.02558 | | | 1.59 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: 52366 ave 52366 max 52366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52366 Ave neighs/atom = 451.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62242 -2.9865805 -2.9865805 0.075566838 0.041356077 0.058861752 0.12648268 -2.9865805 0 62300 -2.9865805 -2.9865805 0.012118273 0.004225337 0.018540289 0.013589194 -2.9865805 0 62400 -2.9865805 -2.9865805 0.0037498353 -0.00011222367 0.0083037938 0.0030579359 -2.9865805 0 62500 -2.9865805 -2.9865805 4.1891356e-05 2.8627459e-05 9.3065994e-05 3.9806149e-06 -2.9865805 0 62600 -2.9865805 -2.9865805 -1.8236818e-06 -9.9053658e-07 2.1477804e-06 -6.6282893e-06 -2.9865805 0 62700 -2.9865805 -2.9865805 -2.2211679e-06 1.3183731e-05 -3.1484817e-06 -1.6698753e-05 -2.9865805 0 62800 -2.9865805 -2.9865805 -1.6103266e-07 3.2816284e-06 7.1692538e-06 -1.093398e-05 -2.9865805 0 62900 -2.9865805 -2.9865805 -3.5070815e-08 4.1114177e-06 4.6270789e-06 -8.843709e-06 -2.9865805 0 62949 -2.9865805 -2.9865805 4.9301855e-08 1.4595281e-07 -1.2383294e-07 1.2578569e-07 -2.9865805 0 Loop time of 7.30156 on 1 procs for 707 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98658052025 -2.98658052687 -2.98658052687 Force two-norm initial, final = 0.000203987 4.18155e-09 Force max component initial, final = 0.000173448 1.16022e-09 Final line search alpha, max atom move = 0.5 5.80108e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9976 | 6.9976 | 6.9976 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075532 | 0.075532 | 0.075532 | 0.0 | 1.03 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.2267 | | | 3.11 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: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62949 -2.9865774 -2.9865774 0.012219592 -0.0083665262 0.012606859 0.032418443 -2.9865774 0 63000 -2.9865774 -2.9865774 -0.0019429447 -0.00085303369 -0.0047574755 -0.00021832498 -2.9865774 0 63100 -2.9865774 -2.9865774 -0.00024675128 -0.00010882836 -0.00017926003 -0.00045216545 -2.9865774 0 63200 -2.9865774 -2.9865774 -1.4147927e-05 -1.767818e-05 -2.1321707e-05 -3.443893e-06 -2.9865774 0 63300 -2.9865774 -2.9865774 -3.1798888e-06 -2.8265316e-06 -2.657772e-06 -4.0553629e-06 -2.9865774 0 63400 -2.9865774 -2.9865774 -5.7461711e-06 -2.1024115e-06 -1.0386483e-05 -4.7496183e-06 -2.9865774 0 63500 -2.9865774 -2.9865774 -1.6698001e-07 -1.5596587e-07 -1.6115408e-07 -1.8382009e-07 -2.9865774 0 63600 -2.9865774 -2.9865774 -2.8214702e-12 -1.6735793e-10 7.7035342e-10 -6.114599e-10 -2.9865774 0 63647 -2.9865774 -2.9865774 2.6971678e-12 3.2847701e-10 -8.6231398e-11 -2.341541e-10 -2.9865774 0 Loop time of 8.85334 on 1 procs for 698 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 = -2.98657739662 -2.98657739714 -2.98657739714 Force two-norm initial, final = 5.0662e-05 5.89966e-13 Force max component initial, final = 4.44561e-05 4.50448e-13 Final line search alpha, max atom move = 1 4.50448e-13 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5933 | 8.5933 | 8.5933 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057657 | 0.057657 | 0.057657 | 0.0 | 0.65 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.02 Other | | 0.2008 | | | 2.27 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63647 -2.9865814 -2.9865814 -0.014662574 0.0099402951 -0.015076536 -0.038851482 -2.9865814 0 63700 -2.9865814 -2.9865814 -0.00073788086 -0.0003031344 -0.000416857 -0.0014936512 -2.9865814 0 63800 -2.9865814 -2.9865814 -1.9761319e-05 8.2728908e-06 -4.8748282e-05 -1.8808565e-05 -2.9865814 0 63900 -2.9865814 -2.9865814 -3.4218792e-07 -6.5751129e-07 -5.6489837e-07 1.9584588e-07 -2.9865814 0 64000 -2.9865814 -2.9865814 -1.0829678e-09 -5.6093591e-08 4.6026771e-08 6.8179166e-09 -2.9865814 0 64008 -2.9865814 -2.9865814 7.0399328e-10 8.7539214e-10 6.4053913e-10 5.9604857e-10 -2.9865814 0 Loop time of 3.65805 on 1 procs for 361 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98658138327 -2.98658138399 -2.98658138399 Force two-norm initial, final = 6.05535e-05 1.2729e-11 Force max component initial, final = 5.32779e-05 2.93412e-12 Final line search alpha, max atom move = 0.5 1.46706e-12 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.526 | 3.526 | 3.526 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055573 | 0.055573 | 0.055573 | 0.0 | 1.52 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.02 Other | | 0.07553 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64008 -2.9865925 -2.9865925 -0.078068025 -0.039906978 -0.061362559 -0.13293454 -2.9865925 0 64100 -2.9865925 -2.9865925 0.00054088539 0.0018691558 0.00084801761 -0.0010945173 -2.9865925 0 64200 -2.9865925 -2.9865925 -3.0598528e-05 -8.1932417e-05 7.0360697e-07 -1.0566775e-05 -2.9865925 0 64300 -2.9865925 -2.9865925 -1.8078613e-05 -7.0722138e-05 -4.815974e-06 2.1302273e-05 -2.9865925 0 64363 -2.9865925 -2.9865925 -2.8020111e-09 2.9067215e-08 -1.6638711e-08 -2.0834537e-08 -2.9865925 0 Loop time of 4.07973 on 1 procs for 355 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98659252606 -2.98659253332 -2.98659253332 Force two-norm initial, final = 0.000212776 2.59764e-09 Force max component initial, final = 0.000182296 6.72523e-10 Final line search alpha, max atom move = 0.5 3.36261e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9685 | 3.9685 | 3.9685 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.02 Other | | 0.08947 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64363 -2.9866109 -2.9866109 -0.068581119 0.046145174 -0.070592408 -0.18129612 -2.9866109 0 64400 -2.9866109 -2.9866109 0.0084089683 -0.013616513 0.023323815 0.015519603 -2.9866109 0 64500 -2.9866109 -2.9866109 -0.00012578049 -7.5830296e-05 -6.016834e-05 -0.00024134283 -2.9866109 0 64524 -2.9866109 -2.9866109 -9.2207598e-06 -2.0089299e-05 -2.1303766e-05 1.3730786e-05 -2.9866109 0 Loop time of 1.15169 on 1 procs for 161 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 = -2.98661091127 -2.98661092711 -2.98661092711 Force two-norm initial, final = 0.000282781 4.83256e-08 Force max component initial, final = 0.000248614 2.92141e-08 Final line search alpha, max atom move = 1 2.92141e-08 Iterations, force evaluations = 161 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089877 | 0.0089877 | 0.0089877 | 0.0 | 0.78 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.03 Other | | 0.02364 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64524 -2.9866364 -2.9866364 -0.095290385 0.064449428 -0.098265737 -0.25205485 -2.9866364 0 64600 -2.9866364 -2.9866364 -0.00058866565 0.0091939142 5.8702005e-06 -0.010965781 -2.9866364 0 64700 -2.9866364 -2.9866364 0.00042874684 0.0020995362 0.00053220418 -0.0013454998 -2.9866364 0 64800 -2.9866364 -2.9866364 6.2497989e-05 0.00019965066 6.8571631e-05 -8.0728329e-05 -2.9866364 0 64851 -2.9866364 -2.9866364 -6.8805473e-05 -1.9370244e-05 -6.5149042e-05 -0.00012189713 -2.9866364 0 Loop time of 2.94501 on 1 procs for 327 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98663637907 -2.98663640975 -2.98663640975 Force two-norm initial, final = 0.000393324 1.92518e-07 Force max component initial, final = 0.000345645 1.67159e-07 Final line search alpha, max atom move = 1 1.67159e-07 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8525 | 2.8525 | 2.8525 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 0.67 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.02 Other | | 0.07215 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64851 -2.9866689 -2.9866689 -0.12192718 0.082804751 -0.12595874 -0.32262754 -2.9866689 0 64900 -2.986669 -2.986669 -0.0027989513 0.0091249527 -0.0031357516 -0.014386055 -2.986669 0 65000 -2.986669 -2.986669 -0.00011470327 -0.00010091793 -0.00014731335 -9.5878522e-05 -2.986669 0 65100 -2.986669 -2.986669 1.5925069e-07 -7.9484632e-06 -4.0706848e-06 1.24969e-05 -2.986669 0 65200 -2.986669 -2.986669 4.6534537e-07 3.6774287e-07 5.6525628e-07 4.6303697e-07 -2.986669 0 65206 -2.986669 -2.986669 -6.0362051e-10 2.34056e-08 -3.0123207e-08 4.9067457e-09 -2.986669 0 Loop time of 3.08599 on 1 procs for 355 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98666890741 -2.98666895774 -2.98666895774 Force two-norm initial, final = 0.000503643 3.28016e-10 Force max component initial, final = 0.000442419 6.83086e-11 Final line search alpha, max atom move = 0.5 3.41543e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9851 | 2.9851 | 2.9851 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 0.66 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.02 Other | | 0.07978 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65206 -2.9867085 -2.9867085 -0.14828146 0.10122154 -0.15354439 -0.39252152 -2.9867085 0 65300 -2.9867085 -2.9867085 0.025243556 0.025662753 0.014733893 0.035334023 -2.9867085 0 65400 -2.9867085 -2.9867085 -1.2172218e-05 -1.7181478e-06 -1.9317262e-05 -1.5481245e-05 -2.9867085 0 65500 -2.9867085 -2.9867085 2.2075515e-06 2.5486231e-06 2.0880756e-06 1.9859558e-06 -2.9867085 0 65559 -2.9867085 -2.9867085 -2.1662965e-07 -8.938513e-07 1.0033767e-06 -7.5941437e-07 -2.9867085 0 Loop time of 2.96653 on 1 procs for 353 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98670846577 -2.98670854038 -2.98670854038 Force two-norm initial, final = 0.000613071 2.46599e-09 Force max component initial, final = 0.000538261 1.37591e-09 Final line search alpha, max atom move = 0.5 6.87955e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8905 | 2.8905 | 2.8905 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 0.67 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Other | | 0.05542 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52290 ave 52290 max 52290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52290 Ave neighs/atom = 450.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65559 -2.986755 -2.986755 -0.17451758 0.11967298 -0.18119902 -0.4620267 -2.986755 0 65600 -2.9867551 -2.9867551 -0.060438999 -0.043605252 -0.10580941 -0.031902335 -2.9867551 0 65700 -2.9867551 -2.9867551 0.00017190387 4.0234488e-06 0.0012259453 -0.00071425714 -2.9867551 0 65800 -2.9867551 -2.9867551 -6.7208261e-07 -6.0517743e-06 2.299962e-06 1.7355645e-06 -2.9867551 0 65900 -2.9867551 -2.9867551 -8.1783989e-07 1.9022272e-06 -1.8705319e-06 -2.485215e-06 -2.9867551 0 65955 -2.9867551 -2.9867551 4.6998681e-07 -3.3143464e-09 7.5111635e-08 1.3381632e-06 -2.9867551 0 Loop time of 3.17634 on 1 procs for 396 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98675501594 -2.98675511945 -2.98675511945 Force two-norm initial, final = 0.000722032 2.14162e-09 Force max component initial, final = 0.000633567 1.835e-09 Final line search alpha, max atom move = 0.5 9.17498e-10 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0859 | 3.0859 | 3.0859 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.06604 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52246 ave 52246 max 52246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52246 Ave neighs/atom = 450.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65955 -2.9868085 -2.9868085 -0.20053143 0.13819372 -0.20886359 -0.53092443 -2.9868085 0 66000 -2.9868086 -2.9868086 -0.015452698 0.052681118 -0.053487574 -0.045551638 -2.9868086 0 66100 -2.9868086 -2.9868086 -6.1654715e-05 -1.9783806e-05 -9.0286392e-05 -7.4893947e-05 -2.9868086 0 66200 -2.9868086 -2.9868086 -5.442641e-06 -2.8346655e-06 -1.3618176e-05 1.2491858e-07 -2.9868086 0 66300 -2.9868086 -2.9868086 2.4915519e-08 3.332067e-07 -7.2459338e-07 4.6613323e-07 -2.9868086 0 66309 -2.9868086 -2.9868086 -3.4854283e-10 1.3464784e-09 -4.9351965e-09 2.5430897e-09 -2.9868086 0 Loop time of 2.81044 on 1 procs for 354 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.9868085118 -2.98680864866 -2.98680864866 Force two-norm initial, final = 0.000830234 8.41282e-10 Force max component initial, final = 0.000728037 1.6663e-10 Final line search alpha, max atom move = 1 1.6663e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7119 | 2.7119 | 2.7119 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 0.71 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.02 Other | | 0.07787 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66309 -2.986869 -2.986869 -0.18999238 0.25777449 -0.23448821 -0.59326343 -2.986869 0 66400 -2.9868692 -2.9868692 -0.03394335 -0.033344292 -0.026208433 -0.042277326 -2.9868692 0 66459 -2.9868692 -2.9868692 0.00013253949 0.00028807112 -9.736609e-05 0.00020691343 -2.9868692 0 Loop time of 1.78635 on 1 procs for 150 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 = -2.98686903004 -2.98686920199 -2.98686920199 Force two-norm initial, final = 0.000970447 5.12139e-07 Force max component initial, final = 0.00081351 3.95008e-07 Final line search alpha, max atom move = 1 3.95008e-07 Iterations, force evaluations = 150 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009532 | 0.009532 | 0.009532 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Other | | 0.03523 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66459 -2.9869365 -2.9869365 -0.2519375 0.17486588 -0.26432838 -0.66635 -2.9869365 0 66500 -2.9869367 -2.9869367 0.020483608 0.041298303 0.0060925741 0.014059947 -2.9869367 0 66600 -2.9869367 -2.9869367 -4.5906058e-06 1.1795417e-06 -7.018347e-06 -7.933012e-06 -2.9869367 0 66700 -2.9869367 -2.9869367 6.019287e-06 7.1657271e-06 9.1110585e-06 1.7810754e-06 -2.9869367 0 66800 -2.9869367 -2.9869367 9.9682446e-09 2.0553543e-08 -3.8378324e-09 1.3189023e-08 -2.9869367 0 66900 -2.9869367 -2.9869367 7.4785888e-09 1.4831747e-08 5.8580256e-09 1.7459935e-09 -2.9869367 0 67000 -2.9869367 -2.9869367 4.3200083e-10 2.1609597e-10 2.9543594e-10 7.8447057e-10 -2.9869367 0 67057 -2.9869367 -2.9869367 2.2102434e-10 -4.8908761e-11 2.4594746e-10 4.6603433e-10 -2.9869367 0 Loop time of 4.84949 on 1 procs for 598 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 = -2.98693646458 -2.98693668072 -2.98693668072 Force two-norm initial, final = 0.00104355 8.24684e-13 Force max component initial, final = 0.000913719 6.39041e-13 Final line search alpha, max atom move = 1 6.39041e-13 Iterations, force evaluations = 598 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6857 | 4.6857 | 4.6857 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 0.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.03 Other | | 0.1234 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67057 -2.9870107 -2.9870107 -0.27719023 0.1933825 -0.29192509 -0.73302809 -2.9870107 0 67100 -2.9870109 -2.9870109 -0.011686951 0.025501388 0.010977993 -0.071540235 -2.9870109 0 67200 -2.9870109 -2.9870109 -0.013069257 -0.015589772 -0.016079067 -0.0075389326 -2.9870109 0 67300 -2.9870109 -2.9870109 5.7388572e-05 -0.00049619465 -0.0001220271 0.00079038747 -2.9870109 0 67400 -2.9870109 -2.9870109 0.00022036361 0.00025142963 0.00022548154 0.00018417966 -2.9870109 0 67412 -2.9870109 -2.9870109 2.5562578e-08 -8.3275846e-07 8.0655348e-07 1.0289271e-07 -2.9870109 0 Loop time of 3.04568 on 1 procs for 355 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98701065194 -2.98701091381 -2.98701091381 Force two-norm initial, final = 0.00114885 3.98897e-08 Force max component initial, final = 0.00100513 7.65523e-09 Final line search alpha, max atom move = 0.5 3.82761e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9623 | 2.9623 | 2.9623 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.73 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.02 Other | | 0.06042 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67412 -2.9870915 -2.9870915 -0.30193072 0.21230415 -0.31962876 -0.79846756 -2.9870915 0 67500 -2.9870918 -2.9870918 -0.019614906 -0.011722608 -0.00072117832 -0.046400933 -2.9870918 0 67600 -2.9870918 -2.9870918 0.00098084448 0.002017316 -0.00032843965 0.0012536571 -2.9870918 0 67700 -2.9870918 -2.9870918 -0.00021826266 0.0002681675 -0.00037320417 -0.0005497513 -2.9870918 0 67777 -2.9870918 -2.9870918 6.4888469e-06 8.7586342e-07 1.5853081e-05 2.7375957e-06 -2.9870918 0 Loop time of 3.0217 on 1 procs for 365 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9870915051 -2.98709181628 -2.98709181628 Force two-norm initial, final = 0.00125274 3.72537e-08 Force max component initial, final = 0.00109485 2.17372e-08 Final line search alpha, max atom move = 0.5 1.08686e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9121 | 2.9121 | 2.9121 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.08706 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67777 -2.987179 -2.987179 -0.30809803 0.2744867 -0.34732568 -0.85145513 -2.987179 0 67800 -2.9871793 -2.9871793 0.010767539 -0.016254186 0.063628179 -0.015071376 -2.9871793 0 67900 -2.9871793 -2.9871793 0.032916823 0.03283805 0.049965809 0.01594661 -2.9871793 0 68000 -2.9871794 -2.9871794 0.0020320163 -0.0065390173 0.0038119623 0.008823104 -2.9871794 0 68100 -2.9871794 -2.9871794 0.0034070831 0.0011050835 0.00042823182 0.008687934 -2.9871794 0 68200 -2.9871794 -2.9871794 -9.5973134e-05 -0.00034388389 0.00075175336 -0.00069578886 -2.9871794 0 68234 -2.9871794 -2.9871794 -1.6612931e-05 -0.00012731431 5.2436073e-05 2.5039442e-05 -2.9871794 0 Loop time of 4.54713 on 1 procs for 457 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 = -2.98717899945 -2.98717935886 -2.98717935886 Force two-norm initial, final = 0.00135663 1.96338e-07 Force max component initial, final = 0.00116748 1.74563e-07 Final line search alpha, max atom move = 1 1.74563e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3795 | 4.3795 | 4.3795 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036467 | 0.036467 | 0.036467 | 0.0 | 0.80 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Other | | 0.1304 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68234 -2.9872731 -2.9872731 -0.31395433 0.30868927 -0.37498182 -0.87557044 -2.9872731 0 68300 -2.9872735 -2.9872735 -0.0033039428 -0.014927 -0.0035273167 0.0085424888 -2.9872735 0 68400 -2.9872735 -2.9872735 -0.0010046206 -0.0010638553 -0.00014525194 -0.0018047547 -2.9872735 0 68500 -2.9872735 -2.9872735 -1.7147937e-05 2.2102002e-05 -5.9589941e-05 -1.3955873e-05 -2.9872735 0 68589 -2.9872735 -2.9872735 -7.6373613e-09 -4.478915e-08 -1.3403838e-07 1.5591545e-07 -2.9872735 0 Loop time of 3.08826 on 1 procs for 355 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98727312108 -2.98727352562 -2.98727352562 Force two-norm initial, final = 0.00141777 2.88726e-09 Force max component initial, final = 0.00120052 5.73251e-10 Final line search alpha, max atom move = 0.5 2.86626e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9937 | 2.9937 | 2.9937 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 1.29 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.02 Other | | 0.05408 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68589 -2.9873736 -2.9873736 -0.41025326 0.19064817 -0.41093873 -1.0104692 -2.9873736 0 68600 -2.987374 -2.987374 0.1159674 -0.03652521 -0.087639518 0.47206692 -2.987374 0 68700 -2.9873741 -2.9873741 0.0030803172 0.002884981 0.0036353093 0.0027206613 -2.9873741 0 68800 -2.9873741 -2.9873741 0.0015899697 0.00091080853 0.0014450245 0.0024140761 -2.9873741 0 68900 -2.9873741 -2.9873741 0.0003302643 -0.00012218393 0.00021959173 0.00089338509 -2.9873741 0 69000 -2.9873741 -2.9873741 -9.3707386e-06 -1.217982e-05 -2.3336976e-06 -1.3598698e-05 -2.9873741 0 69073 -2.9873741 -2.9873741 8.7549342e-08 5.5909663e-07 8.1506835e-07 -1.1115169e-06 -2.9873741 0 Loop time of 4.48579 on 1 procs for 484 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 = -2.98737360837 -2.98737409709 -2.98737409709 Force two-norm initial, final = 0.00156557 2.36769e-09 Force max component initial, final = 0.00138546 1.52401e-09 Final line search alpha, max atom move = 1 1.52401e-09 Iterations, force evaluations = 484 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2576 | 4.2576 | 4.2576 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.94 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.02 Other | | 0.1851 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52295 ave 52295 max 52295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52295 Ave neighs/atom = 450.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -2.9874805 -2.9874805 -0.39676442 0.28821973 -0.43050617 -1.0480068 -2.9874805 0 69100 -2.987481 -2.987481 0.011715325 0.036349115 0.071616959 -0.0728201 -2.987481 0 69190 -2.987481 -2.987481 8.8804193e-05 0.00043828798 -0.00014847936 -2.3396039e-05 -2.987481 0 Loop time of 0.975593 on 1 procs for 117 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 = -2.98748050105 -2.98748103984 -2.98748103984 Force two-norm initial, final = 0.00165274 6.64274e-07 Force max component initial, final = 0.00143689 6.00904e-07 Final line search alpha, max atom move = 1 6.00904e-07 Iterations, force evaluations = 117 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95241 | 0.95241 | 0.95241 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060515 | 0.0060515 | 0.0060515 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Other | | 0.01695 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52311 ave 52311 max 52311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52311 Ave neighs/atom = 450.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69190 -2.9875935 -2.9875935 -0.45538911 0.26790964 -0.47701147 -1.1570655 -2.9875935 0 69200 -2.987594 -2.987594 -0.31059284 -0.12983416 -0.50888924 -0.29305513 -2.987594 0 69300 -2.9875941 -2.9875941 0.0084700112 0.051672253 0.013118176 -0.039380396 -2.9875941 0 69400 -2.9875942 -2.9875942 0.00021476493 0.00031132057 0.00019072139 0.00014225284 -2.9875942 0 69500 -2.9875942 -2.9875942 0.00019326932 0.00018758037 0.00012005227 0.00027217532 -2.9875942 0 69600 -2.9875942 -2.9875942 8.6337962e-06 3.5145572e-06 1.1831266e-05 1.0555565e-05 -2.9875942 0 69700 -2.9875942 -2.9875942 2.0725255e-07 8.6354566e-07 6.5550697e-07 -8.9729498e-07 -2.9875942 0 69800 -2.9875942 -2.9875942 4.9211263e-09 1.1772815e-07 -9.6735951e-08 -6.2288164e-09 -2.9875942 0 69896 -2.9875942 -2.9875942 -3.2101579e-11 2.6366518e-11 -2.3317585e-11 -9.935367e-11 -2.9875942 0 Loop time of 5.1364 on 1 procs for 706 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98759353089 -2.98759415173 -2.98759415173 Force two-norm initial, final = 0.00180644 1.57846e-12 Force max component initial, final = 0.00158638 4.32619e-13 Final line search alpha, max atom move = 0.5 2.16309e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9823 | 4.9823 | 4.9823 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 0.72 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.02 Other | | 0.1159 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52319 ave 52319 max 52319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52319 Ave neighs/atom = 451.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69896 -2.9877125 -2.9877125 -0.44045524 0.32776238 -0.48605666 -1.1630715 -2.9877125 0 69900 -2.9877129 -2.9877129 -0.91489195 -0.91609574 -0.5455187 -1.2830614 -2.9877129 0 70000 -2.9877132 -2.9877132 0.050570996 0.071609861 0.055460138 0.024642989 -2.9877132 0 70100 -2.9877132 -2.9877132 0.00097433991 0.0025079324 0.0016451461 -0.0012300587 -2.9877132 0 70200 -2.9877132 -2.9877132 1.4430277e-05 0.0001271381 2.3529196e-05 -0.00010737647 -2.9877132 0 70215 -2.9877132 -2.9877132 0.00019638836 0.00025314394 0.0001321963 0.00020382484 -2.9877132 0 Loop time of 2.96835 on 1 procs for 319 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98771250672 -2.9877131723 -2.9877131723 Force two-norm initial, final = 0.00184096 4.85036e-07 Force max component initial, final = 0.00159457 3.47047e-07 Final line search alpha, max atom move = 1 3.47047e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9033 | 2.9033 | 2.9033 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 0.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.02 Other | | 0.04754 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52303 ave 52303 max 52303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52303 Ave neighs/atom = 450.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70215 -2.9878371 -2.9878371 -0.46081748 0.34811034 -0.51352031 -1.2170425 -2.9878371 0 70300 -2.9878379 -2.9878379 -0.016040132 -0.018386751 -0.011853169 -0.017880478 -2.9878379 0 70400 -2.9878379 -2.9878379 -5.0179227e-05 -0.00015809885 -0.00019120828 0.00019876946 -2.9878379 0 70500 -2.9878379 -2.9878379 2.485321e-06 3.7501643e-06 1.3934942e-06 2.3123044e-06 -2.9878379 0 70600 -2.9878379 -2.9878379 9.905183e-07 -2.1655968e-07 3.0170874e-06 1.7102715e-07 -2.9878379 0 70617 -2.9878379 -2.9878379 3.2849286e-08 -2.5843886e-07 9.2757692e-08 2.6422903e-07 -2.9878379 0 Loop time of 2.9695 on 1 procs for 402 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98783713913 -2.98783786937 -2.98783786937 Force two-norm initial, final = 0.00193064 6.65242e-10 Force max component initial, final = 0.00166852 3.6225e-10 Final line search alpha, max atom move = 0.5 1.81125e-10 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8877 | 2.8877 | 2.8877 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.72 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.05972 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52303 ave 52303 max 52303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52303 Ave neighs/atom = 450.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70617 -2.9879674 -2.9879674 -0.55387139 0.2664726 -0.55774013 -1.3703466 -2.9879674 0 70700 -2.9879682 -2.9879682 -0.0013895495 -0.00075278885 -0.0026591092 -0.00075675032 -2.9879682 0 70781 -2.9879682 -2.9879682 -5.0083452e-05 5.1230777e-05 -0.00013826008 -6.322105e-05 -2.9879682 0 Loop time of 1.06332 on 1 procs for 164 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9879673537 -2.98796819366 -2.98796819366 Force two-norm initial, final = 0.00211903 2.43128e-07 Force max component initial, final = 0.00187864 1.89539e-07 Final line search alpha, max atom move = 0.5 9.47693e-08 Iterations, force evaluations = 164 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080173 | 0.0080173 | 0.0080173 | 0.0 | 0.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Other | | 0.02325 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52319 ave 52319 max 52319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52319 Ave neighs/atom = 451.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70781 -2.9881031 -2.9881031 -0.5001036 0.3884886 -0.56909009 -1.3197093 -2.9881031 0 70800 -2.9881039 -2.9881039 0.0053028042 -0.0056123978 0.018440736 0.0030800743 -2.9881039 0 70876 -2.9881039 -2.9881039 -2.7418238e-05 1.8896059e-06 -4.6832714e-05 -3.7311607e-05 -2.9881039 0 Loop time of 0.59685 on 1 procs for 95 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98810308072 -2.98810394192 -2.98810394192 Force two-norm initial, final = 0.00210347 2.31203e-07 Force max component initial, final = 0.00180916 6.42004e-08 Final line search alpha, max atom move = 0.5 3.21002e-08 Iterations, force evaluations = 95 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57895 | 0.57895 | 0.57895 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004648 | 0.004648 | 0.004648 | 0.0 | 0.78 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Other | | 0.01309 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52319 ave 52319 max 52319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52319 Ave neighs/atom = 451.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70876 -2.9882437 -2.9882437 -0.48129256 0.42951454 -0.59632005 -1.2770722 -2.9882437 0 70900 -2.9882446 -2.9882446 0.018322027 0.0096115142 0.0087678898 0.036586677 -2.9882446 0 71000 -2.9882446 -2.9882446 -4.0785299e-05 -2.9781394e-05 -1.3003785e-05 -7.9570718e-05 -2.9882446 0 71088 -2.9882446 -2.9882446 -2.9796538e-05 -2.6430398e-05 -1.5539116e-05 -4.74201e-05 -2.9882446 0 Loop time of 1.59141 on 1 procs for 212 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 = -2.98824373724 -2.98824464834 -2.98824464834 Force two-norm initial, final = 0.00208761 7.77864e-08 Force max component initial, final = 0.00175066 6.50055e-08 Final line search alpha, max atom move = 1 6.50055e-08 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5358 | 1.5358 | 1.5358 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 0.75 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.02 Other | | 0.04331 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52348 ave 52348 max 52348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52348 Ave neighs/atom = 451.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71088 -2.9883891 -2.9883891 -0.47973192 0.46077063 -0.6234493 -1.2765171 -2.9883891 0 71100 -2.98839 -2.98839 -0.02462459 0.0035078074 -0.062076688 -0.015304888 -2.98839 0 71200 -2.9883901 -2.9883901 0.0028289123 0.026698875 0.005848283 -0.024060421 -2.9883901 0 71300 -2.9883901 -2.9883901 0.0020855432 0.0021259282 -0.00086680947 0.004997511 -2.9883901 0 71400 -2.9883901 -2.9883901 -0.0010162297 -0.00075880542 -0.0013083046 -0.00098157914 -2.9883901 0 71462 -2.9883901 -2.9883901 -7.7427446e-05 -0.00013651897 0.00013377191 -0.00022953528 -2.9883901 0 Loop time of 2.66479 on 1 procs for 374 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98838914811 -2.98839008837 -2.98839008837 Force two-norm initial, final = 0.002118 4.6705e-07 Force max component initial, final = 0.00174984 3.14647e-07 Final line search alpha, max atom move = 0.5 1.57323e-07 Iterations, force evaluations = 374 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5882 | 2.5882 | 2.5882 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.75 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.02 Other | | 0.05584 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52348 ave 52348 max 52348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52348 Ave neighs/atom = 451.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71462 -2.9885389 -2.9885389 -0.54969603 0.45124925 -0.65003469 -1.4503027 -2.9885389 0 71500 -2.9885399 -2.9885399 0.011214678 -0.0062060398 -0.0035233802 0.043373453 -2.9885399 0 71600 -2.9885399 -2.9885399 0.016745081 0.011070703 0.0025181213 0.036646419 -2.9885399 0 71700 -2.9885399 -2.9885399 0.01688052 0.0077347643 0.018303919 0.024602877 -2.9885399 0 71800 -2.9885399 -2.9885399 0.0074487407 0.0081990326 0.0064291815 0.0077180079 -2.9885399 0 71900 -2.9885399 -2.9885399 1.6583474e-06 7.9502762e-05 -0.00013338477 5.8857046e-05 -2.9885399 0 71910 -2.9885399 -2.9885399 -1.3232944e-05 -2.11966e-05 -1.1705027e-05 -6.7972057e-06 -2.9885399 0 Loop time of 2.95766 on 1 procs for 448 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9885388545 -2.98853990157 -2.98853990157 Force two-norm initial, final = 0.0023331 8.0273e-08 Force max component initial, final = 0.001988 2.90538e-08 Final line search alpha, max atom move = 0.5 1.45269e-08 Iterations, force evaluations = 448 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8686 | 2.8686 | 2.8686 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023366 | 0.023366 | 0.023366 | 0.0 | 0.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.02 Other | | 0.06493 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71910 -2.9886926 -2.9886926 -0.56354589 0.47288041 -0.67691731 -1.4866008 -2.9886926 0 72000 -2.9886937 -2.9886937 -0.056918629 -0.1008536 -0.025148058 -0.044754232 -2.9886937 0 72100 -2.9886937 -2.9886937 -0.0017708708 -0.0053400916 0.0046163701 -0.0045888908 -2.9886937 0 72200 -2.9886937 -2.9886937 0.00042485018 -0.00012799645 0.0013800769 2.2470078e-05 -2.9886937 0 72265 -2.9886937 -2.9886937 3.8321713e-08 -8.2274866e-07 6.1638199e-07 3.213318e-07 -2.9886937 0 Loop time of 2.53574 on 1 procs for 355 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98869259287 -2.98869369512 -2.98869369512 Force two-norm initial, final = 0.00240096 5.6909e-08 Force max component initial, final = 0.00203769 9.33104e-09 Final line search alpha, max atom move = 0.5 4.66552e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4663 | 2.4663 | 2.4663 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 0.72 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.02 Other | | 0.05049 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72265 -2.9888499 -2.9888499 -0.57595103 0.49467126 -0.70335787 -1.5191665 -2.9888499 0 72300 -2.988851 -2.988851 0.21082879 0.17309244 0.23611064 0.22328328 -2.988851 0 72400 -2.9888511 -2.9888511 -0.056402427 -0.038078582 -0.083458248 -0.047670451 -2.9888511 0 72500 -2.9888511 -2.9888511 0.00052225323 0.00088991205 0.00018047279 0.00049637486 -2.9888511 0 72600 -2.9888511 -2.9888511 -0.00013592556 5.4027043e-06 -0.00020754061 -0.00020563877 -2.9888511 0 72618 -2.9888511 -2.9888511 -2.1278465e-06 4.2029258e-08 2.0078623e-05 -2.6504192e-05 -2.9888511 0 Loop time of 2.59408 on 1 procs for 353 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98884992179 -2.9888510762 -2.9888510762 Force two-norm initial, final = 0.0024641 5.27882e-08 Force max component initial, final = 0.00208226 3.63285e-08 Final line search alpha, max atom move = 0.5 1.81642e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.71 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.02 Other | | 0.05175 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72618 -2.9890104 -2.9890104 -0.58675129 0.51670383 -0.72946195 -1.5474957 -2.9890104 0 72700 -2.9890116 -2.9890116 -0.079849745 -0.080402563 -0.14418912 -0.014957547 -2.9890116 0 72800 -2.9890116 -2.9890116 -0.0040321295 -0.0006855945 -0.0030883561 -0.008322438 -2.9890116 0 72900 -2.9890116 -2.9890116 -0.0039642511 -0.0071145332 0.003979762 -0.0087579821 -2.9890116 0 73000 -2.9890116 -2.9890116 0.00023896458 0.00033445069 -0.00052542506 0.00090786812 -2.9890116 0 73008 -2.9890116 -2.9890116 8.8117076e-06 7.476291e-06 1.905016e-05 -9.1328494e-08 -2.9890116 0 Loop time of 3.40192 on 1 procs for 390 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98901041308 -2.98901161412 -2.98901161412 Force two-norm initial, final = 0.00252201 2.18688e-07 Force max component initial, final = 0.00212102 4.45878e-08 Final line search alpha, max atom move = 0.5 2.22939e-08 Iterations, force evaluations = 390 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3051 | 3.3051 | 3.3051 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.63 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.02 Other | | 0.07457 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73008 -2.9891736 -2.9891736 -0.59578005 0.5390032 -0.75519867 -1.5711447 -2.9891736 0 73100 -2.9891748 -2.9891748 -0.0020720862 -0.025708798 -0.01381063 0.03330317 -2.9891748 0 73200 -2.9891748 -2.9891748 0.00014579465 -0.0019847013 -0.00050712783 0.002929213 -2.9891748 0 73300 -2.9891748 -2.9891748 0.0008943922 -0.0010358438 -0.00072068715 0.0044397075 -2.9891748 0 73345 -2.9891748 -2.9891748 0.00011197707 0.00022506966 0.00014574988 -3.4888315e-05 -2.9891748 0 Loop time of 3.1838 on 1 procs for 337 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.98917359663 -2.98917483774 -2.98917483774 Force two-norm initial, final = 0.00257423 3.96453e-07 Force max component initial, final = 0.00215335 3.08455e-07 Final line search alpha, max atom move = 1 3.08455e-07 Iterations, force evaluations = 337 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0952 | 3.0952 | 3.0952 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.61 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.06832 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73345 -2.989339 -2.989339 -0.60280538 0.56176195 -0.78034497 -1.5898331 -2.989339 0 73400 -2.9893402 -2.9893402 0.024157371 0.0083422034 0.012100597 0.052029312 -2.9893402 0 73500 -2.9893402 -2.9893402 0.00015290153 0.0010678045 0.00024749311 -0.00085659301 -2.9893402 0 73600 -2.9893402 -2.9893402 -2.2208486e-05 -3.1826704e-05 -1.5229588e-05 -1.9569166e-05 -2.9893402 0 73698 -2.9893402 -2.9893402 -1.4778792e-07 -1.860054e-07 -2.0405458e-07 -5.3303774e-08 -2.9893402 0 Loop time of 3.08383 on 1 procs for 353 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98933895733 -2.98934023288 -2.98934023288 Force two-norm initial, final = 0.00262041 6.80528e-10 Force max component initial, final = 0.00217889 2.79654e-10 Final line search alpha, max atom move = 0.5 1.39827e-10 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9363 | 2.9363 | 2.9363 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033446 | 0.033446 | 0.033446 | 0.0 | 1.08 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.02 Other | | 0.1135 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73698 -2.9895059 -2.9895059 -0.60799048 0.58432908 -0.80524335 -1.6030572 -2.9895059 0 73700 -2.989506 -2.989506 -0.13592891 -0.30101419 -0.16778878 0.061016251 -2.989506 0 73800 -2.9895072 -2.9895072 0.00050858035 0.0093223613 0.0030407586 -0.010837379 -2.9895072 0 73900 -2.9895072 -2.9895072 -2.4190126e-05 -8.6168378e-05 -0.00035719026 0.00037078826 -2.9895072 0 74000 -2.9895072 -2.9895072 -5.0703567e-06 2.6256439e-05 -4.9855268e-06 -3.6481982e-05 -2.9895072 0 74057 -2.9895072 -2.9895072 -1.2080738e-07 -1.1897149e-07 -2.2011299e-07 -2.3337657e-08 -2.9895072 0 Loop time of 2.5456 on 1 procs for 359 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98950593939 -2.98950723981 -2.98950723981 Force two-norm initial, final = 0.00265996 6.19393e-10 Force max component initial, final = 0.00219693 3.01651e-10 Final line search alpha, max atom move = 0.5 1.50825e-10 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4722 | 2.4722 | 2.4722 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 0.78 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.02 Other | | 0.05285 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74057 -2.9896739 -2.9896739 -0.61083886 0.6073527 -0.82938482 -1.6104845 -2.9896739 0 74100 -2.9896752 -2.9896752 -0.0094066133 -0.012886477 -0.028656267 0.013322904 -2.9896752 0 74200 -2.9896753 -2.9896753 0.00013863255 0.00020120688 0.00012291409 9.1776665e-05 -2.9896753 0 74300 -2.9896753 -2.9896753 -1.0042895e-06 7.6141061e-07 1.6070691e-06 -5.3813482e-06 -2.9896753 0 74400 -2.9896753 -2.9896753 -1.1555017e-06 -2.4458531e-06 -6.4582197e-07 -3.748301e-07 -2.9896753 0 74412 -2.9896753 -2.9896753 -3.48132e-10 2.0969525e-09 -1.4075198e-09 -1.7338287e-09 -2.9896753 0 Loop time of 2.63486 on 1 procs for 355 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98967393393 -2.98967525083 -2.98967525083 Force two-norm initial, final = 0.00269257 2.71826e-10 Force max component initial, final = 0.00220703 5.72195e-11 Final line search alpha, max atom move = 0.5 2.86098e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5238 | 2.5238 | 2.5238 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027681 | 0.027681 | 0.027681 | 0.0 | 1.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.02 Other | | 0.08271 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74412 -2.9898423 -2.9898423 -0.61129575 0.63059186 -0.85283065 -1.6116485 -2.9898423 0 74500 -2.9898436 -2.9898436 0.068451876 0.067477702 0.049791855 0.08808607 -2.9898436 0 74600 -2.9898436 -2.9898436 0.0088039837 0.0077862884 0.009927912 0.0086977507 -2.9898436 0 74700 -2.9898436 -2.9898436 0.0036608168 0.0055448805 0.0034740799 0.0019634901 -2.9898436 0 74765 -2.9898436 -2.9898436 1.2834564e-05 -6.0290711e-05 0.00016353718 -6.4742777e-05 -2.9898436 0 Loop time of 3.12497 on 1 procs for 353 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98984228457 -2.98984360808 -2.98984360808 Force two-norm initial, final = 0.00271773 3.34223e-07 Force max component initial, final = 0.00220855 2.24102e-07 Final line search alpha, max atom move = 0.5 1.12051e-07 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0131 | 3.0131 | 3.0131 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020454 | 0.020454 | 0.020454 | 0.0 | 0.65 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.02 Other | | 0.09073 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74765 -2.9900103 -2.9900103 -0.60917136 0.6539597 -0.87531889 -1.6061549 -2.9900103 0 74800 -2.9900116 -2.9900116 0.00035303884 -0.022830679 -0.0021871561 0.026076952 -2.9900116 0 74900 -2.9900116 -2.9900116 -0.0008041781 0.00062149698 0.0013521449 -0.0043861762 -2.9900116 0 75000 -2.9900116 -2.9900116 4.8173175e-06 8.4757512e-06 2.2779106e-05 -1.6802905e-05 -2.9900116 0 75100 -2.9900116 -2.9900116 1.8821473e-06 7.1923743e-06 3.1020918e-06 -4.6480244e-06 -2.9900116 0 75118 -2.9900116 -2.9900116 2.2644453e-07 1.1545254e-06 1.0913424e-06 -1.5665342e-06 -2.9900116 0 Loop time of 3.06904 on 1 procs for 353 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99001028146 -2.9900116139 -2.9900116139 Force two-norm initial, final = 0.00273493 5.78202e-09 Force max component initial, final = 0.00220094 2.14666e-09 Final line search alpha, max atom move = 0.5 1.07333e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9736 | 2.9736 | 2.9736 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04284 | 0.04284 | 0.04284 | 0.0 | 1.40 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.02 Other | | 0.0519 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75118 -2.9901773 -2.9901773 -0.60451955 0.67775139 -0.89767359 -1.5936364 -2.9901773 0 75200 -2.9901786 -2.9901786 0.0018398475 0.0022442729 0.0016323092 0.0016429603 -2.9901786 0 75300 -2.9901786 -2.9901786 4.8060109e-06 2.0647262e-05 1.2234764e-05 -1.8463993e-05 -2.9901786 0 75341 -2.9901786 -2.9901786 -8.4218347e-08 -1.332758e-07 -9.4769259e-08 -2.4609986e-08 -2.9901786 0 Loop time of 1.70192 on 1 procs for 223 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99017727742 -2.99017858157 -2.99017858157 Force two-norm initial, final = 0.00274461 3.25393e-10 Force max component initial, final = 0.0021837 1.82611e-10 Final line search alpha, max atom move = 1 1.82611e-10 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6585 | 1.6585 | 1.6585 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 0.64 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Other | | 0.03218 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75341 -2.9903423 -2.9903423 -0.59673536 0.70146936 -0.91843679 -1.5732386 -2.9903423 0 75400 -2.9903436 -2.9903436 0.00055948879 0.047305847 -0.025007008 -0.020620372 -2.9903436 0 75487 -2.9903436 -2.9903436 1.6142755e-06 -3.2901109e-05 1.0014865e-05 2.7729071e-05 -2.9903436 0 Loop time of 1.00462 on 1 procs for 146 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99034232659 -2.99034360324 -2.99034360324 Force two-norm initial, final = 0.00274487 1.70961e-07 Force max component initial, final = 0.00215568 4.50786e-08 Final line search alpha, max atom move = 0.5 2.25393e-08 Iterations, force evaluations = 146 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97764 | 0.97764 | 0.97764 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072472 | 0.0072472 | 0.0072472 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Other | | 0.0195 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75487 -2.9905046 -2.9905046 -0.58583281 0.72523014 -0.93806316 -1.5446654 -2.9905046 0 75500 -2.9905056 -2.9905056 -0.057320573 -0.07285698 -0.037811006 -0.061293735 -2.9905056 0 75600 -2.9905058 -2.9905058 -0.043960873 -0.038590801 -0.060552085 -0.032739733 -2.9905058 0 75700 -2.9905058 -2.9905058 -0.00037147041 -0.00012617366 -0.00039574322 -0.00059249435 -2.9905058 0 75800 -2.9905058 -2.9905058 5.1607553e-06 2.738405e-05 -1.4853292e-05 2.9515083e-06 -2.9905058 0 75900 -2.9905058 -2.9905058 1.4104214e-06 5.7654493e-07 1.9457572e-06 1.7089622e-06 -2.9905058 0 75996 -2.9905058 -2.9905058 -1.0183862e-07 -1.3986056e-07 -5.1042071e-08 -1.1461322e-07 -2.9905058 0 Loop time of 4.52005 on 1 procs for 509 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 = -2.99050456744 -2.99050580488 -2.99050580488 Force two-norm initial, final = 0.00273603 2.60774e-10 Force max component initial, final = 0.00211645 1.91619e-10 Final line search alpha, max atom move = 1 1.91619e-10 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4106 | 4.4106 | 4.4106 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 0.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.07986 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52396 ave 52396 max 52396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52396 Ave neighs/atom = 451.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75996 -2.9906631 -2.9906631 -0.60822051 0.73005504 -0.95854041 -1.5961762 -2.9906631 0 76000 -2.9906638 -2.9906638 -1.5279136 -1.5480145 -0.93915016 -2.096576 -2.9906638 0 76100 -2.9906643 -2.9906643 0.0018018577 0.0019283673 0.0020206984 0.0014565074 -2.9906643 0 76200 -2.9906643 -2.9906643 -3.0356366e-05 0.00016704987 -2.3575944e-05 -0.00023454302 -2.9906643 0 76300 -2.9906643 -2.9906643 -1.1993169e-07 -8.8408358e-08 -1.0811404e-07 -1.6327268e-07 -2.9906643 0 76351 -2.9906643 -2.9906643 -2.8353614e-10 1.5251805e-08 -1.310278e-08 -2.9996328e-09 -2.9906643 0 Loop time of 3.58613 on 1 procs for 355 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99066311556 -2.99066433528 -2.99066433528 Force two-norm initial, final = 0.00280423 1.01029e-10 Force max component initial, final = 0.00218695 2.08953e-11 Final line search alpha, max atom move = 0.5 1.04477e-11 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4954 | 3.4954 | 3.4954 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.54 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.07082 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52388 ave 52388 max 52388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52388 Ave neighs/atom = 451.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76351 -2.9908171 -2.9908171 -0.55422197 0.77307748 -0.9737254 -1.462018 -2.9908171 0 76400 -2.9908182 -2.9908182 -0.02683003 -0.10744136 -0.10849181 0.13544308 -2.9908182 0 76500 -2.9908182 -2.9908182 -0.0010667815 -5.2517085e-05 -0.00048254299 -0.0026652844 -2.9908182 0 76600 -2.9908182 -2.9908182 0.00014449325 0.00015002049 0.00011525101 0.00016820826 -2.9908182 0 76700 -2.9908182 -2.9908182 -2.0246156e-05 -2.6579266e-05 -4.7666891e-05 1.3507689e-05 -2.9908182 0 76704 -2.9908182 -2.9908182 -2.2510902e-07 -5.858618e-07 -5.4953184e-07 4.6006659e-07 -2.9908182 0 Loop time of 2.80009 on 1 procs for 353 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.990817068 -2.99081818819 -2.99081818819 Force two-norm initial, final = 0.00269147 4.99799e-09 Force max component initial, final = 0.00200307 1.19459e-09 Final line search alpha, max atom move = 0.5 5.97293e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7215 | 2.7215 | 2.7215 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 0.72 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.02 Other | | 0.05777 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52404 ave 52404 max 52404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52404 Ave neighs/atom = 451.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76704 -2.9909652 -2.9909652 -0.56942996 0.76094444 -1.0408679 -1.4283664 -2.9909652 0 76800 -2.9909663 -2.9909663 0.021457588 0.051110326 0.031138488 -0.017876051 -2.9909663 0 76900 -2.9909663 -2.9909663 6.8254536e-05 -6.867364e-05 0.0015108556 -0.0012374184 -2.9909663 0 76989 -2.9909663 -2.9909663 1.2786763e-05 8.5363802e-05 -2.8418027e-05 -1.8585485e-05 -2.9909663 0 Loop time of 2.7086 on 1 procs for 285 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99096523998 -2.9909663003 -2.9909663003 Force two-norm initial, final = 0.00269412 1.89707e-07 Force max component initial, final = 0.0019569 1.16943e-07 Final line search alpha, max atom move = 0.5 5.84713e-08 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6158 | 2.6158 | 2.6158 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 1.02 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.02 Other | | 0.06468 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52388 ave 52388 max 52388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52388 Ave neighs/atom = 451.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76989 -2.9911067 -2.9911067 -0.50799056 0.82029337 -1.0036092 -1.3406558 -2.9911067 0 77000 -2.9911075 -2.9911075 0.13577734 0.13706852 0.13284418 0.13741932 -2.9911075 0 77100 -2.9911077 -2.9911077 -0.0065428648 -0.0064697991 -0.001402842 -0.011755953 -2.9911077 0 77179 -2.9911077 -2.9911077 2.4389384e-05 2.9393085e-05 -2.2844349e-05 6.6619416e-05 -2.9911077 0 Loop time of 1.53828 on 1 procs for 190 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 = -2.99110672818 -2.99110768484 -2.99110768484 Force two-norm initial, final = 0.00260872 1.26075e-07 Force max component initial, final = 0.00183668 9.12683e-08 Final line search alpha, max atom move = 1 9.12683e-08 Iterations, force evaluations = 190 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 0.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Other | | 0.02997 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52388 ave 52388 max 52388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52388 Ave neighs/atom = 451.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77179 -2.9912402 -2.9912402 -0.47887352 0.84336669 -1.0156697 -1.2643176 -2.9912402 0 77200 -2.991241 -2.991241 0.087974361 0.043296867 0.097225524 0.12340069 -2.991241 0 77300 -2.9912411 -2.9912411 1.6957393e-05 1.2678687e-05 1.7754286e-05 2.0439206e-05 -2.9912411 0 77400 -2.9912411 -2.9912411 -3.3859155e-07 -2.6737154e-07 -1.7407614e-07 -5.7432697e-07 -2.9912411 0 77500 -2.9912411 -2.9912411 -1.2919425e-07 -1.3539377e-07 -1.4792289e-07 -1.0426609e-07 -2.9912411 0 77532 -2.9912411 -2.9912411 1.2467391e-09 -1.6051002e-09 1.1982045e-10 5.2254969e-09 -2.9912411 0 Loop time of 3.05147 on 1 procs for 353 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99124022915 -2.99124108918 -2.99124108918 Force two-norm initial, final = 0.00255329 8.86675e-12 Force max component initial, final = 0.00173204 7.15869e-12 Final line search alpha, max atom move = 0.5 3.57935e-12 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9532 | 2.9532 | 2.9532 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 0.66 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.02 Other | | 0.07744 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52388 ave 52388 max 52388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52388 Ave neighs/atom = 451.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77532 -2.9913646 -2.9913646 -0.44570561 0.86603498 -1.0257798 -1.177372 -2.9913646 0 77600 -2.9913653 -2.9913653 -0.003705569 0.018783864 -0.0060983127 -0.023802258 -2.9913653 0 77700 -2.9913653 -2.9913653 -0.001343244 -0.00064783761 -0.001985648 -0.0013962465 -2.9913653 0 77800 -2.9913653 -2.9913653 -2.6352172e-06 1.3131577e-05 -3.8467106e-05 1.7429877e-05 -2.9913653 0 77900 -2.9913653 -2.9913653 -1.1925565e-06 -2.2348976e-06 -2.9475286e-07 -1.0480191e-06 -2.9913653 0 78000 -2.9913653 -2.9913653 -5.407369e-08 -1.6790831e-08 -9.247795e-08 -5.2952289e-08 -2.9913653 0 78064 -2.9913653 -2.9913653 -6.503628e-09 4.1520711e-09 -2.0456245e-08 -3.2067101e-09 -2.9913653 0 Loop time of 5.42878 on 1 procs for 532 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 = -2.99136459209 -2.99136534756 -2.99136534756 Force two-norm initial, final = 0.00248985 2.9005e-11 Force max component initial, final = 0.00161289 2.80234e-11 Final line search alpha, max atom move = 1 2.80234e-11 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2959 | 5.2959 | 5.2959 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 0.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.02 Other | | 0.1017 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52380 ave 52380 max 52380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52380 Ave neighs/atom = 451.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78064 -2.9914788 -2.9914788 -0.44507007 0.80223545 -1.0525604 -1.0848853 -2.9914788 0 78100 -2.9914794 -2.9914794 0.010562964 -0.01400148 0.033458874 0.012231498 -2.9914794 0 78200 -2.9914794 -2.9914794 0.00023618183 0.00044453757 -0.00030485451 0.00056886244 -2.9914794 0 78300 -2.9914794 -2.9914794 9.381915e-06 -1.688625e-05 1.8622213e-05 2.6409782e-05 -2.9914794 0 78400 -2.9914794 -2.9914794 9.5321478e-08 -6.9290892e-07 1.9345809e-07 7.8541526e-07 -2.9914794 0 78420 -2.9914794 -2.9914794 -9.8062038e-10 -5.2422104e-09 1.4227196e-08 -1.1926846e-08 -2.9914794 0 Loop time of 3.20734 on 1 procs for 356 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99147877079 -2.99147941907 -2.99147941907 Force two-norm initial, final = 0.00238304 5.30347e-10 Force max component initial, final = 0.00148615 1.28333e-10 Final line search alpha, max atom move = 0.5 6.41665e-11 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1144 | 3.1144 | 3.1144 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 1.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.05901 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78420 -2.9915815 -2.9915815 -0.36699199 0.90898398 -1.0399458 -0.97001414 -2.9915815 0 78500 -2.991582 -2.991582 0.00052119354 0.00075689047 0.00014946466 0.00065722548 -2.991582 0 78600 -2.991582 -2.991582 -0.00025120295 -0.00035988896 -0.00016248695 -0.00023123294 -2.991582 0 78626 -2.991582 -2.991582 4.7951596e-07 -1.6446098e-07 6.2348597e-06 -4.6318509e-06 -2.991582 0 Loop time of 2.08704 on 1 procs for 206 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 = -2.99158145726 -2.99158199216 -2.99158199216 Force two-norm initial, final = 0.00234357 1.29856e-08 Force max component initial, final = 0.00142455 8.54087e-09 Final line search alpha, max atom move = 1 8.54087e-09 Iterations, force evaluations = 206 409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0274 | 2.0274 | 2.0274 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 0.54 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Other | | 0.04792 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78626 -2.9916714 -2.9916714 -0.32105298 0.9295252 -1.0434506 -0.84923358 -2.9916714 0 78700 -2.9916718 -2.9916718 -0.0044900294 -0.0022229509 -0.0045269995 -0.0067201377 -2.9916718 0 78800 -2.9916718 -2.9916718 9.5870988e-06 3.2004511e-06 1.6262967e-05 9.2978782e-06 -2.9916718 0 78900 -2.9916718 -2.9916718 -2.1665648e-06 -2.7468766e-06 -3.5199624e-06 -2.3285542e-07 -2.9916718 0 79000 -2.9916718 -2.9916718 2.6577938e-08 3.1204079e-08 -2.457933e-08 7.3109064e-08 -2.9916718 0 79100 -2.9916718 -2.9916718 -4.5746759e-09 -6.5367716e-09 -8.3479685e-09 1.1607125e-09 -2.9916718 0 79148 -2.9916718 -2.9916718 6.632399e-11 -3.414026e-10 -4.3303762e-10 9.7341219e-10 -2.9916718 0 Loop time of 4.46103 on 1 procs for 522 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.99167135819 -2.99167178352 -2.99167178352 Force two-norm initial, final = 0.002265 1.95717e-12 Force max component initial, final = 0.00142933 1.33339e-12 Final line search alpha, max atom move = 1 1.33339e-12 Iterations, force evaluations = 522 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.323 | 4.323 | 4.323 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029244 | 0.029244 | 0.029244 | 0.0 | 0.66 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.1078 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79148 -2.9917472 -2.9917472 -0.27082771 0.949021 -1.0445164 -0.71698771 -2.9917472 0 79200 -2.9917476 -2.9917476 0.037644732 -0.02824498 0.057974813 0.083204362 -2.9917476 0 79300 -2.9917476 -2.9917476 7.4553488e-06 2.5995267e-05 3.4855132e-05 -3.8484352e-05 -2.9917476 0 79400 -2.9917476 -2.9917476 -4.7284201e-07 -2.4752049e-07 -1.2605821e-06 8.9576568e-08 -2.9917476 0 79500 -2.9917476 -2.9917476 -2.3102688e-08 -2.0140598e-08 -1.4831819e-07 9.9150725e-08 -2.9917476 0 79503 -2.9917476 -2.9917476 -1.6639154e-09 -4.4026289e-09 -4.1570251e-10 -1.734149e-10 -2.9917476 0 Loop time of 3.4359 on 1 procs for 355 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99174724995 -2.99174757163 -2.99174757163 Force two-norm initial, final = 0.00218678 1.75012e-10 Force max component initial, final = 0.00143076 4.86707e-11 Final line search alpha, max atom move = 0.5 2.43353e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3388 | 3.3388 | 3.3388 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.02 Other | | 0.0776 | | | 2.26 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: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79503 -2.9918079 -2.9918079 -0.21637035 0.96728526 -1.0430249 -0.57337141 -2.9918079 0 79600 -2.9918082 -2.9918082 -0.013108579 -0.0086950355 -0.03175233 0.0011216287 -2.9918082 0 79700 -2.9918082 -2.9918082 -0.00052062541 -0.00057707402 -0.00053818316 -0.00044661905 -2.9918082 0 79792 -2.9918082 -2.9918082 -4.1880218e-07 -1.4709933e-05 2.5395657e-05 -1.194213e-05 -2.9918082 0 Loop time of 2.30996 on 1 procs for 289 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 = -2.99180792461 -2.99180815327 -2.99180815327 Force two-norm initial, final = 0.00211306 4.41375e-08 Force max component initial, final = 0.00142869 3.4787e-08 Final line search alpha, max atom move = 1 3.4787e-08 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1969 | 2.1969 | 2.1969 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 1.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.02 Other | | 0.08028 | | | 3.48 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: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79792 -2.9918522 -2.9918522 -0.15779012 0.98410836 -1.0388763 -0.41860239 -2.9918522 0 79800 -2.9918523 -2.9918523 -0.20266385 -0.13315346 -0.37959803 -0.095240061 -2.9918523 0 79900 -2.9918524 -2.9918524 -0.00030459759 0.0011651824 -0.0017101339 -0.00036884129 -2.9918524 0 79985 -2.9918524 -2.9918524 1.291646e-06 3.6703732e-06 8.2080795e-06 -8.0035149e-06 -2.9918524 0 Loop time of 1.79015 on 1 procs for 193 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 = -2.99185220817 -2.99185235958 -2.99185235958 Force two-norm initial, final = 0.00204895 1.67139e-08 Force max component initial, final = 0.00142299 1.12433e-08 Final line search alpha, max atom move = 1 1.12433e-08 Iterations, force evaluations = 193 385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.62 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.02 Other | | 0.03147 | | | 1.76 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: 52428 ave 52428 max 52428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52428 Ave neighs/atom = 451.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79985 -2.991879 -2.991879 -0.095249378 0.99933484 -1.0320798 -0.25300321 -2.991879 0 80000 -2.9918791 -2.9918791 -0.092827055 -0.10340991 -0.083319713 -0.091751539 -2.9918791 0 80100 -2.9918791 -2.9918791 2.6740409e-06 -5.4862098e-05 4.436344e-06 5.8447877e-05 -2.9918791 0 80200 -2.9918791 -2.9918791 2.3765171e-07 2.3013043e-08 -1.9209761e-07 8.8203971e-07 -2.9918791 0 80300 -2.9918791 -2.9918791 3.550333e-07 4.3797292e-07 4.3797029e-07 1.891567e-07 -2.9918791 0 80344 -2.9918791 -2.9918791 -2.3107393e-10 -6.8151742e-10 5.5884187e-10 -5.7054623e-10 -2.9918791 0 Loop time of 3.12129 on 1 procs for 359 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.99187897779 -2.99187907314 -2.99187907314 Force two-norm initial, final = 0.00200057 1.31795e-11 Force max component initial, final = 0.00141367 3.24758e-12 Final line search alpha, max atom move = 0.5 1.62379e-12 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0188 | 3.0188 | 3.0188 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 0.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.02 Other | | 0.08307 | | | 2.66 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: 52410 ave 52410 max 52410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52410 Ave neighs/atom = 451.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80344 -2.9918872 -2.9918872 -0.028978072 1.0127036 -1.0225519 -0.077085897 -2.9918872 0 80400 -2.9918872 -2.9918872 0.0051848832 0.006746843 0.0023405129 0.0064672937 -2.9918872 0 80500 -2.9918872 -2.9918872 0.0012667561 0.0016927707 0.0014176003 0.00068989717 -2.9918872 0 80600 -2.9918872 -2.9918872 0.00010287641 0.00011991263 0.00012551928 6.3197322e-05 -2.9918872 0 80700 -2.9918872 -2.9918872 -6.5776298e-05 1.6961622e-05 -0.00021670378 2.4132679e-06 -2.9918872 0 80800 -2.9918872 -2.9918872 -6.2462097e-06 -8.843902e-06 3.3765551e-06 -1.3271282e-05 -2.9918872 0 80900 -2.9918872 -2.9918872 2.44865e-08 9.5938455e-09 5.1069144e-08 1.279651e-08 -2.9918872 0 81000 -2.9918872 -2.9918872 5.8042705e-10 -4.5232431e-10 -2.6776303e-10 2.4613685e-09 -2.9918872 0 81100 -2.9918872 -2.9918872 -1.1879217e-11 -6.6552324e-11 -1.8153633e-11 4.9068307e-11 -2.9918872 0 81125 -2.9918872 -2.9918872 6.0663772e-13 5.5350239e-12 -1.4494488e-11 1.0779378e-11 -2.9918872 0 Loop time of 8.55194 on 1 procs for 781 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9918871799 -2.99188724587 -2.99188724587 Force two-norm initial, final = 0.00197431 4.04381e-14 Force max component initial, final = 0.00140061 1.98543e-14 Final line search alpha, max atom move = 0.5 9.92716e-15 Iterations, force evaluations = 781 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3319 | 8.3319 | 8.3319 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053357 | 0.053357 | 0.053357 | 0.0 | 0.62 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.1653 | | | 1.93 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: 52410 ave 52410 max 52410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52410 Ave neighs/atom = 451.81 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:13:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (5.18028 2.99084 141.636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90704 5.98167 7.32602 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 1 1 22 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) = 4.442 | 4.442 | 4.442 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.9346058 -2.9346058 192.87878 -15.222717 -15.222717 609.08178 -2.9346058 0 100 -2.9798954 -2.9798954 4.1010509 3.1417981 11.664083 -2.5027289 -2.9798954 0 200 -2.9801819 -2.9801819 1.2174332 3.8343486 -1.5170483 1.3349992 -2.9801819 0 300 -2.9802435 -2.9802435 -0.52966778 -1.3844917 1.3771377 -1.5816494 -2.9802435 0 400 -2.98027 -2.98027 0.14851051 0.15666259 0.14936772 0.13950122 -2.98027 0 500 -2.9802728 -2.9802728 -0.24503462 -0.096160417 -0.51288412 -0.12605933 -2.9802728 0 600 -2.9802734 -2.9802734 -0.051247343 -0.069378379 -0.042485961 -0.041877689 -2.9802734 0 700 -2.9864612 -2.9864612 -7.2134445 -3.815264 -22.733395 4.9083257 -2.9864612 0 800 -2.9891181 -2.9891181 0.19677728 -1.8054153 -1.1899832 3.5857304 -2.9891181 0 900 -2.9902833 -2.9902833 4.2531316 2.2610572 10.743314 -0.24497661 -2.9902833 0 1000 -2.9906426 -2.9906426 -1.125532 -1.1401127 -1.317762 -0.91872115 -2.9906426 0 1100 -2.9908074 -2.9908074 1.4341017 1.4380637 1.1114881 1.7527532 -2.9908074 0 1200 -2.9909594 -2.9909594 -0.45739377 -1.9389346 -3.2586409 3.8253942 -2.9909594 0 1300 -2.9910789 -2.9910789 -2.2232989 -1.0868078 -1.6637611 -3.9193278 -2.9910789 0 1400 -2.9911132 -2.9911132 0.10108965 -0.63798651 0.10794806 0.8333074 -2.9911132 0 1500 -2.9911205 -2.9911205 -0.025803087 -0.0086836665 -0.015094713 -0.053630882 -2.9911205 0 1600 -2.991121 -2.991121 -0.0076191693 -0.019581497 -0.016968727 0.013692716 -2.991121 0 1700 -2.991121 -2.991121 0.0032017947 0.00023934114 0.0021616063 0.0072044367 -2.991121 0 1800 -2.991121 -2.991121 0.0005204172 0.00021210846 0.00036250507 0.00098663808 -2.991121 0 1900 -2.991121 -2.991121 -0.001216997 -0.0045748913 -0.0029362298 0.00386013 -2.991121 0 2000 -2.991121 -2.991121 -0.00032994946 -0.00036699035 -0.00034813787 -0.00027472015 -2.991121 0 2100 -2.991121 -2.991121 2.2783676e-06 4.8370543e-05 2.2178193e-05 -6.3713632e-05 -2.991121 0 2200 -2.991121 -2.991121 8.0584256e-05 0.00010600775 8.2212011e-05 5.353301e-05 -2.991121 0 2300 -2.991121 -2.991121 3.7480066e-05 5.9654164e-05 3.5128048e-05 1.7657986e-05 -2.991121 0 2400 -2.991121 -2.991121 9.6605161e-06 1.0421633e-05 1.3826161e-05 4.7337543e-06 -2.991121 0 2461 -2.991121 -2.991121 -2.0746421e-09 -7.1040841e-08 6.883307e-08 -4.0161559e-09 -2.991121 0 Loop time of 22.2338 on 1 procs for 2461 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93460577276 -2.99112100401 -2.99112100401 Force two-norm initial, final = 0.901842 7.46718e-09 Force max component initial, final = 0.83423 1.58819e-09 Final line search alpha, max atom move = 0.5 7.94097e-10 Iterations, force evaluations = 2461 4895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 94.90 Neigh | 0.39305 | 0.39305 | 0.39305 | 0.0 | 1.77 Comm | 0.22882 | 0.22882 | 0.22882 | 0.0 | 1.03 Output | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5113 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 198 Dangerous builds = 111 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -2.9342734 -2.9342734 191.9135 40.071634 -68.857733 604.5266 -2.9342734 0 2500 -2.9781648 -2.9781648 -4.8221627 -7.358261 -4.2853189 -2.8229082 -2.9781648 0 2600 -2.9791315 -2.9791315 2.6434312 4.1583206 3.1248075 0.64716553 -2.9791315 0 2700 -2.9800312 -2.9800312 19.882437 35.13521 12.02794 12.484162 -2.9800312 0 2800 -2.9828597 -2.9828597 9.4130447 3.2729311 15.367165 9.5990377 -2.9828597 0 2900 -2.9900131 -2.9900131 3.9871616 6.6966474 14.498279 -9.2334419 -2.9900131 0 3000 -2.9909253 -2.9909253 -0.87874709 -0.49059533 -1.8187707 -0.32687526 -2.9909253 0 3100 -2.9912526 -2.9912526 -7.0867141 1.359734 -12.845484 -9.7743929 -2.9912526 0 3200 -2.9915902 -2.9915902 -3.1679823 -9.4002336 4.0644915 -4.1682047 -2.9915902 0 3300 -2.9916924 -2.9916924 0.47009193 0.9947778 0.51192969 -0.096431693 -2.9916924 0 3400 -2.9917158 -2.9917158 1.2005615 1.7276424 0.58957984 1.2844623 -2.9917158 0 3500 -2.9917687 -2.9917687 0.31385381 -0.1148351 0.14599091 0.91040561 -2.9917687 0 3600 -2.9917846 -2.9917846 -0.28296218 -0.4398894 -0.4751023 0.066105169 -2.9917846 0 3700 -2.9917881 -2.9917881 0.17213054 0.3268792 0.58964965 -0.40013722 -2.9917881 0 3800 -2.9917929 -2.9917929 0.45851001 0.23818979 0.37217333 0.7651669 -2.9917929 0 3900 -2.9917967 -2.9917967 -0.074632268 -0.15159238 -0.2572291 0.18492468 -2.9917967 0 4000 -2.9917981 -2.9917981 -0.16657287 -0.34807386 -0.14210697 -0.0095377822 -2.9917981 0 4100 -2.9917989 -2.9917989 -0.054993949 0.079143956 -0.04506909 -0.19905671 -2.9917989 0 4200 -2.9917993 -2.9917993 -0.034879882 0.042611684 0.011117563 -0.15836889 -2.9917993 0 4300 -2.9917998 -2.9917998 -0.10804717 -0.022095247 -0.24776552 -0.054280728 -2.9917998 0 4400 -2.9917999 -2.9917999 -0.0041137576 0.079276083 -0.10787901 0.016261654 -2.9917999 0 4500 -2.9917999 -2.9917999 0.023415601 0.053524373 -0.012012405 0.028734834 -2.9917999 0 4600 -2.9917999 -2.9917999 0.001865219 0.012131106 -0.0030586329 -0.0034768155 -2.9917999 0 4700 -2.9917999 -2.9917999 -0.009378829 -0.0028654817 -0.0011705955 -0.02410041 -2.9917999 0 4800 -2.9917999 -2.9917999 0.0013813834 0.00068626121 -0.00038938807 0.003847277 -2.9917999 0 4900 -2.9917999 -2.9917999 -0.00093167685 -0.0011639645 -0.0020238131 0.00039274701 -2.9917999 0 4920 -2.9917999 -2.9917999 1.8811361e-05 4.5056523e-05 2.0017235e-05 -8.6396755e-06 -2.9917999 0 Loop time of 24.826 on 1 procs for 2459 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93427340384 -2.99179991418 -2.99179991418 Force two-norm initial, final = 0.900498 2.28486e-07 Force max component initial, final = 0.828106 6.15745e-08 Final line search alpha, max atom move = 0.5 3.07872e-08 Iterations, force evaluations = 2459 4900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.821 | 23.821 | 23.821 | 0.0 | 95.95 Neigh | 0.30147 | 0.30147 | 0.30147 | 0.0 | 1.21 Comm | 0.18475 | 0.18475 | 0.18475 | 0.0 | 0.74 Output | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5177 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561 ave 7561 max 7561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 193 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 : 4920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4920 -2.9849365 -2.9849365 25.582484 -29.575784 40.251712 66.071525 -2.9849365 0 5000 -2.9865251 -2.9865251 0.56907142 1.1166857 -0.97910869 1.5696372 -2.9865251 0 5100 -2.9865384 -2.9865384 0.022338797 -0.12346214 0.4753217 -0.28484317 -2.9865384 0 5200 -2.9865437 -2.9865437 0.32346934 0.34743849 0.27512049 0.34784904 -2.9865437 0 5300 -2.9865441 -2.9865441 -0.007150547 -0.0038691055 -0.011498015 -0.0060845202 -2.9865441 0 5400 -2.9865441 -2.9865441 -0.0027775569 -0.0040680044 -0.0016043641 -0.0026603022 -2.9865441 0 5500 -2.9865441 -2.9865441 -0.00066024961 -0.0012392221 0.00016189405 -0.00090342074 -2.9865441 0 5600 -2.9865441 -2.9865441 -0.00013448963 -0.00031951257 7.2665239e-05 -0.00015662156 -2.9865441 0 5644 -2.9865441 -2.9865441 -7.8253113e-06 4.0751557e-05 -6.3648265e-05 -5.7922689e-07 -2.9865441 0 Loop time of 6.52692 on 1 procs for 724 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98493645286 -2.98654412835 -2.98654412835 Force two-norm initial, final = 0.116372 1.22261e-07 Force max component initial, final = 0.0904964 8.72111e-08 Final line search alpha, max atom move = 0.5 4.36055e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3083 | 6.3083 | 6.3083 | 0.0 | 96.65 Neigh | 0.021725 | 0.021725 | 0.021725 | 0.0 | 0.33 Comm | 0.04438 | 0.04438 | 0.04438 | 0.0 | 0.68 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.02 Other | | 0.151 | | | 2.31 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: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 450.241 Neighbor list builds = 18 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5644 -2.9865418 -2.9865418 0.0096208441 -0.006189792 0.010112092 0.024940232 -2.9865418 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: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 5644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5644 -2.9865418 -2.9865418 0.0096208441 -0.006189792 0.010112092 0.024940232 -2.9865418 0 5700 -2.9865418 -2.9865418 0.0017057752 0.0018453282 0.00065775979 0.0026142376 -2.9865418 0 5800 -2.9865418 -2.9865418 4.3047077e-06 2.9722175e-05 -6.4679741e-06 -1.0340078e-05 -2.9865418 0 5900 -2.9865418 -2.9865418 6.5455739e-06 1.0720136e-06 2.7300849e-05 -8.7361406e-06 -2.9865418 0 6000 -2.9865418 -2.9865418 -9.928066e-08 -1.2820612e-07 -9.8556728e-08 -7.1079127e-08 -2.9865418 0 6100 -2.9865418 -2.9865418 -3.6377497e-09 -6.1492631e-08 -1.1114357e-09 5.1690818e-08 -2.9865418 0 6200 -2.9865418 -2.9865418 -3.358857e-08 -4.6877571e-09 -5.3672597e-08 -4.2405355e-08 -2.9865418 0 6300 -2.9865418 -2.9865418 -5.2366226e-09 1.8131905e-08 -1.4451187e-08 -1.9390585e-08 -2.9865418 0 6350 -2.9865418 -2.9865418 1.1736415e-10 7.5643097e-10 7.0143211e-11 -4.7448173e-10 -2.9865418 0 Loop time of 6.38118 on 1 procs for 706 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654180766 -2.98654180798 -2.98654180798 Force two-norm initial, final = 3.91882e-05 1.91745e-11 Force max component initial, final = 3.42007e-05 3.83095e-12 Final line search alpha, max atom move = 0.5 1.91548e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1355 | 6.1355 | 6.1355 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087851 | 0.087851 | 0.087851 | 0.0 | 1.38 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.02 Other | | 0.1563 | | | 2.45 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: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6350 -2.9865413 -2.9865413 0.0029051125 -0.0016506132 0.0032501206 0.00711583 -2.9865413 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6350 -2.9865413 -2.9865413 0.0029051125 -0.0016506132 0.0032501206 0.00711583 -2.9865413 0 6400 -2.9865413 -2.9865413 -0.00014196479 5.6473257e-05 -0.00022545819 -0.00025690945 -2.9865413 0 6500 -2.9865413 -2.9865413 -1.7385971e-05 -4.377513e-06 -4.2375845e-05 -5.4045544e-06 -2.9865413 0 6600 -2.9865413 -2.9865413 -2.2136183e-06 -5.1229876e-06 1.7548191e-06 -3.2726866e-06 -2.9865413 0 6700 -2.9865413 -2.9865413 -3.6790585e-07 -2.9475325e-07 8.0424857e-09 -8.1700677e-07 -2.9865413 0 6720 -2.9865413 -2.9865413 -4.0552646e-08 -9.7363473e-08 3.5322797e-09 -2.7826746e-08 -2.9865413 0 Loop time of 3.50389 on 1 procs for 370 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654126708 -2.98654126711 -2.98654126711 Force two-norm initial, final = 1.14362e-05 1.62458e-10 Force max component initial, final = 9.75799e-06 1.33515e-10 Final line search alpha, max atom move = 0.5 6.67576e-11 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4222 | 3.4222 | 3.4222 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.59 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.02 Other | | 0.06009 | | | 1.71 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -2.9865425 -2.9865425 -0.003818417 0.0029279044 -0.0036741891 -0.010708966 -2.9865425 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: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 6720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -2.9865425 -2.9865425 -0.003818417 0.0029279044 -0.0036741891 -0.010708966 -2.9865425 0 6800 -2.9865425 -2.9865425 0.00018042705 0.00029696859 3.8933135e-05 0.00020537942 -2.9865425 0 6900 -2.9865425 -2.9865425 -2.1322222e-05 -2.8894669e-05 -2.1639229e-05 -1.3432768e-05 -2.9865425 0 6911 -2.9865425 -2.9865425 2.2528085e-06 4.4761529e-05 -2.5663906e-05 -1.2339197e-05 -2.9865425 0 Loop time of 1.51696 on 1 procs for 191 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 = -2.9865425059 -2.98654250594 -2.98654250594 Force two-norm initial, final = 1.64312e-05 7.4425e-08 Force max component initial, final = 1.46853e-05 6.13818e-08 Final line search alpha, max atom move = 1 6.13818e-08 Iterations, force evaluations = 191 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 0.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Other | | 0.03159 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6911 -2.9865417 -2.9865417 0.0027520293 -0.0019917018 0.002677164 0.0075706257 -2.9865417 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6911 -2.9865417 -2.9865417 0.0027520293 -0.0019917018 0.002677164 0.0075706257 -2.9865417 0 6939 -2.9865417 -2.9865417 -0.00015839483 -0.00032639577 4.9405841e-05 -0.00019819456 -2.9865417 0 Loop time of 0.316024 on 1 procs for 28 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654166404 -2.98654166407 -2.98654166407 Force two-norm initial, final = 1.16494e-05 5.78498e-07 Force max component initial, final = 1.03817e-05 4.47589e-07 Final line search alpha, max atom move = 0.5 2.23794e-07 Iterations, force evaluations = 28 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30982 | 0.30982 | 0.30982 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Other | | 0.004496 | | | 1.42 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6939 -2.9865413 -2.9865413 0.00091045273 -0.0012181408 0.0010210513 0.0029284477 -2.9865413 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6939 -2.9865413 -2.9865413 0.00091045273 -0.0012181408 0.0010210513 0.0029284477 -2.9865413 0 6944 -2.9865413 -2.9865413 -5.311731e-06 -6.0037115e-06 -1.9097142e-06 -8.0217672e-06 -2.9865413 0 Loop time of 0.0398209 on 1 procs for 5 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654126711 -2.98654126711 -2.98654126711 Force two-norm initial, final = 4.67607e-06 3.93865e-07 Force max component initial, final = 4.0158e-06 1.30343e-07 Final line search alpha, max atom move = 0.5 6.51715e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038608 | 0.038608 | 0.038608 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Other | | 0.0008764 | | | 2.20 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6944 -2.9865413 -2.9865413 -0.00061738899 0.00024691702 -0.00076136122 -0.0013377228 -2.9865413 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6944 -2.9865413 -2.9865413 -0.00061738899 0.00024691702 -0.00076136122 -0.0013377228 -2.9865413 0 6965 -2.9865413 -2.9865413 0.00011185215 0.00012114725 9.5853174e-05 0.00011855603 -2.9865413 0 Loop time of 0.147158 on 1 procs for 21 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654131509 -2.98654131509 -2.98654131509 Force two-norm initial, final = 2.3323e-06 3.06016e-07 Force max component initial, final = 1.83443e-06 1.6613e-07 Final line search alpha, max atom move = 0.5 8.30651e-08 Iterations, force evaluations = 21 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1427 | 0.1427 | 0.1427 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Other | | 0.003235 | | | 2.20 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6965 -2.9865412 -2.9865412 0.00062800596 -0.00014839885 0.00069196598 0.0013404508 -2.9865412 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6965 -2.9865412 -2.9865412 0.00062800596 -0.00014839885 0.00069196598 0.0013404508 -2.9865412 0 6970 -2.9865412 -2.9865412 -1.9865715e-06 -2.7464288e-06 -1.0723657e-07 -3.1060492e-06 -2.9865412 0 Loop time of 0.0431831 on 1 procs for 5 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654123548 -2.98654123548 -2.98654123548 Force two-norm initial, final = 2.16514e-06 1.77544e-07 Force max component initial, final = 1.83817e-06 5.41878e-08 Final line search alpha, max atom move = 0.5 2.70939e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041898 | 0.041898 | 0.041898 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.03 Other | | 0.0009089 | | | 2.10 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6970 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6970 -2.9865413 -2.9865413 9.3939918e-05 1.3875597e-05 0.00016323399 0.00010471017 -2.9865413 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6970 -2.9865413 -2.9865413 9.3939918e-05 1.3875597e-05 0.00016323399 0.00010471017 -2.9865413 0 6975 -2.9865413 -2.9865413 -9.1252109e-09 3.8021224e-06 8.091016e-06 -1.1920514e-05 -2.9865413 0 Loop time of 0.0377572 on 1 procs for 5 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654126711 -2.98654126711 -2.98654126711 Force two-norm initial, final = 3.54245e-07 1.50451e-07 Force max component initial, final = 2.23844e-07 2.78734e-08 Final line search alpha, max atom move = 0.5 1.39367e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036525 | 0.036525 | 0.036525 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.04 Other | | 0.0008147 | | | 2.16 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6975 -2.9865412 -2.9865412 4.5566112e-06 -4.0279602e-05 -1.9482869e-05 7.3432305e-05 -2.9865412 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6975 -2.9865412 -2.9865412 4.5566112e-06 -4.0279602e-05 -1.9482869e-05 7.3432305e-05 -2.9865412 0 6982 -2.9865412 -2.9865412 -9.6023751e-06 9.4063147e-05 -0.00013646204 1.3591766e-05 -2.9865412 0 Loop time of 0.057338 on 1 procs for 7 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654123739 -2.98654123739 -2.98654123739 Force two-norm initial, final = 2.12143e-07 2.50836e-07 Force max component initial, final = 1.00698e-07 1.87131e-07 Final line search alpha, max atom move = 0.5 9.35657e-08 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055703 | 0.055703 | 0.055703 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.03 Other | | 0.001147 | | | 2.00 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6982 -2.9865412 -2.9865412 -0.00011009396 0.00012152259 -0.00027222841 -0.00017957607 -2.9865412 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 6982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6982 -2.9865412 -2.9865412 -0.00011009396 0.00012152259 -0.00027222841 -0.00017957607 -2.9865412 0 6987 -2.9865412 -2.9865412 -1.6896492e-07 -1.6832009e-07 -1.267919e-06 9.2934432e-07 -2.9865412 0 Loop time of 0.0413868 on 1 procs for 5 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98654123548 -2.98654123548 -2.98654123548 Force two-norm initial, final = 4.91061e-07 9.83532e-08 Force max component initial, final = 3.73309e-07 2.16349e-08 Final line search alpha, max atom move = 0.5 1.08174e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040184 | 0.040184 | 0.040184 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Other | | 0.0008585 | | | 2.07 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: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (5.18028 2.99084 141.636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90704 5.98167 7.32602 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 1 1 22 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) = 4.442 | 4.442 | 4.442 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.9346058 -2.9346058 192.87878 -15.222717 -15.222717 609.08178 -2.9346058 0 100 -2.9798954 -2.9798954 4.1010509 3.1417981 11.664083 -2.5027289 -2.9798954 0 200 -2.9801819 -2.9801819 1.2174332 3.8343486 -1.5170483 1.3349992 -2.9801819 0 300 -2.9802435 -2.9802435 -0.52966778 -1.3844917 1.3771377 -1.5816494 -2.9802435 0 400 -2.98027 -2.98027 0.14851051 0.15666259 0.14936772 0.13950122 -2.98027 0 500 -2.9802728 -2.9802728 -0.24503462 -0.096160417 -0.51288412 -0.12605933 -2.9802728 0 600 -2.9802734 -2.9802734 -0.051247343 -0.069378379 -0.042485961 -0.041877689 -2.9802734 0 700 -2.9864612 -2.9864612 -7.2134445 -3.815264 -22.733395 4.9083257 -2.9864612 0 800 -2.9891181 -2.9891181 0.19677728 -1.8054153 -1.1899832 3.5857304 -2.9891181 0 900 -2.9902833 -2.9902833 4.2531316 2.2610572 10.743314 -0.24497661 -2.9902833 0 1000 -2.9906426 -2.9906426 -1.125532 -1.1401127 -1.317762 -0.91872115 -2.9906426 0 1100 -2.9908074 -2.9908074 1.4341017 1.4380637 1.1114881 1.7527532 -2.9908074 0 1200 -2.9909594 -2.9909594 -0.45739377 -1.9389346 -3.2586409 3.8253942 -2.9909594 0 1300 -2.9910789 -2.9910789 -2.2232989 -1.0868078 -1.6637611 -3.9193278 -2.9910789 0 1400 -2.9911132 -2.9911132 0.10108965 -0.63798651 0.10794806 0.8333074 -2.9911132 0 1500 -2.9911205 -2.9911205 -0.025803087 -0.0086836665 -0.015094713 -0.053630882 -2.9911205 0 1600 -2.991121 -2.991121 -0.0076191693 -0.019581497 -0.016968727 0.013692716 -2.991121 0 1700 -2.991121 -2.991121 0.0032017947 0.00023934114 0.0021616063 0.0072044367 -2.991121 0 1800 -2.991121 -2.991121 0.0005204172 0.00021210846 0.00036250507 0.00098663808 -2.991121 0 1900 -2.991121 -2.991121 -0.001216997 -0.0045748913 -0.0029362298 0.00386013 -2.991121 0 2000 -2.991121 -2.991121 -0.00032994946 -0.00036699035 -0.00034813787 -0.00027472015 -2.991121 0 2100 -2.991121 -2.991121 2.2783676e-06 4.8370543e-05 2.2178193e-05 -6.3713632e-05 -2.991121 0 2200 -2.991121 -2.991121 8.0584256e-05 0.00010600775 8.2212011e-05 5.353301e-05 -2.991121 0 2300 -2.991121 -2.991121 3.7480066e-05 5.9654164e-05 3.5128048e-05 1.7657986e-05 -2.991121 0 2400 -2.991121 -2.991121 9.6605161e-06 1.0421633e-05 1.3826161e-05 4.7337543e-06 -2.991121 0 2461 -2.991121 -2.991121 -2.0746421e-09 -7.1040841e-08 6.883307e-08 -4.0161559e-09 -2.991121 0 Loop time of 21.9933 on 1 procs for 2461 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93460577276 -2.99112100401 -2.99112100401 Force two-norm initial, final = 0.901842 7.46718e-09 Force max component initial, final = 0.83423 1.58819e-09 Final line search alpha, max atom move = 0.5 7.94097e-10 Iterations, force evaluations = 2461 4895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.033 | 21.033 | 21.033 | 0.0 | 95.63 Neigh | 0.30892 | 0.30892 | 0.30892 | 0.0 | 1.40 Comm | 0.19963 | 0.19963 | 0.19963 | 0.0 | 0.91 Output | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4506 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 198 Dangerous builds = 111 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -2.9342734 -2.9342734 191.9135 40.071634 -68.857733 604.5266 -2.9342734 0 2500 -2.9781648 -2.9781648 -4.8221627 -7.358261 -4.2853189 -2.8229082 -2.9781648 0 2600 -2.9791315 -2.9791315 2.6434312 4.1583206 3.1248075 0.64716553 -2.9791315 0 2700 -2.9800312 -2.9800312 19.882437 35.13521 12.02794 12.484162 -2.9800312 0 2800 -2.9828597 -2.9828597 9.4130447 3.2729311 15.367165 9.5990377 -2.9828597 0 2900 -2.9900131 -2.9900131 3.9871616 6.6966474 14.498279 -9.2334419 -2.9900131 0 3000 -2.9909253 -2.9909253 -0.87874709 -0.49059533 -1.8187707 -0.32687526 -2.9909253 0 3100 -2.9912526 -2.9912526 -7.0867141 1.359734 -12.845484 -9.7743929 -2.9912526 0 3200 -2.9915902 -2.9915902 -3.1679823 -9.4002336 4.0644915 -4.1682047 -2.9915902 0 3300 -2.9916924 -2.9916924 0.47009193 0.9947778 0.51192969 -0.096431693 -2.9916924 0 3400 -2.9917158 -2.9917158 1.2005615 1.7276424 0.58957984 1.2844623 -2.9917158 0 3500 -2.9917687 -2.9917687 0.31385381 -0.1148351 0.14599091 0.91040561 -2.9917687 0 3600 -2.9917846 -2.9917846 -0.28296218 -0.4398894 -0.4751023 0.066105169 -2.9917846 0 3700 -2.9917881 -2.9917881 0.17213054 0.3268792 0.58964965 -0.40013722 -2.9917881 0 3800 -2.9917929 -2.9917929 0.45851001 0.23818979 0.37217333 0.7651669 -2.9917929 0 3900 -2.9917967 -2.9917967 -0.074632268 -0.15159238 -0.2572291 0.18492468 -2.9917967 0 4000 -2.9917981 -2.9917981 -0.16657287 -0.34807386 -0.14210697 -0.0095377822 -2.9917981 0 4100 -2.9917989 -2.9917989 -0.054993949 0.079143956 -0.04506909 -0.19905671 -2.9917989 0 4200 -2.9917993 -2.9917993 -0.034879882 0.042611684 0.011117563 -0.15836889 -2.9917993 0 4300 -2.9917998 -2.9917998 -0.10804717 -0.022095247 -0.24776552 -0.054280728 -2.9917998 0 4400 -2.9917999 -2.9917999 -0.0041137576 0.079276083 -0.10787901 0.016261654 -2.9917999 0 4500 -2.9917999 -2.9917999 0.023415601 0.053524373 -0.012012405 0.028734834 -2.9917999 0 4600 -2.9917999 -2.9917999 0.001865219 0.012131106 -0.0030586329 -0.0034768155 -2.9917999 0 4700 -2.9917999 -2.9917999 -0.009378829 -0.0028654817 -0.0011705955 -0.02410041 -2.9917999 0 4800 -2.9917999 -2.9917999 0.0013813834 0.00068626121 -0.00038938807 0.003847277 -2.9917999 0 4900 -2.9917999 -2.9917999 -0.00093167685 -0.0011639645 -0.0020238131 0.00039274701 -2.9917999 0 4920 -2.9917999 -2.9917999 1.8811361e-05 4.5056523e-05 2.0017235e-05 -8.6396755e-06 -2.9917999 0 Loop time of 22.272 on 1 procs for 2459 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.93427340384 -2.99179991418 -2.99179991418 Force two-norm initial, final = 0.900498 2.28486e-07 Force max component initial, final = 0.828106 6.15745e-08 Final line search alpha, max atom move = 0.5 3.07872e-08 Iterations, force evaluations = 2459 4900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.318 | 21.318 | 21.318 | 0.0 | 95.72 Neigh | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.96 Comm | 0.23751 | 0.23751 | 0.23751 | 0.0 | 1.07 Output | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5021 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561 ave 7561 max 7561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 193 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 : 4920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4920 -2.991875 -2.991875 0.30272977 0.40894229 0.40980602 0.089440984 -2.991875 0 5000 -2.991875 -2.991875 0.0020638806 8.7087311e-05 0.0033417687 0.0027627858 -2.991875 0 5100 -2.991875 -2.991875 -0.00095798144 -0.0017247796 -0.00031510972 -0.00083405506 -2.991875 0 5200 -2.991875 -2.991875 0.00016712123 0.00028253845 0.00057053083 -0.00035170558 -2.991875 0 5258 -2.991875 -2.991875 1.5654764e-05 -2.8082836e-05 3.6318406e-05 3.8728721e-05 -2.991875 0 Loop time of 2.52825 on 1 procs for 338 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 = -2.99187499137 -2.99187499733 -2.99187499733 Force two-norm initial, final = 0.000802433 1.03998e-07 Force max component initial, final = 0.0005613 5.30467e-08 Final line search alpha, max atom move = 1 5.30467e-08 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4456 | 2.4456 | 2.4456 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 0.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.02 Other | | 0.06318 | | | 2.50 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: 52294 ave 52294 max 52294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52294 Ave neighs/atom = 450.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5258 -2.9849728 -2.9849728 25.321456 -29.913632 39.973026 65.904975 -2.9849728 0 5300 -2.9864924 -2.9864924 -2.2221446 -5.4914013 1.8880695 -3.0631019 -2.9864924 0 5400 -2.9865653 -2.9865653 0.74058254 1.8461177 0.094912476 0.28071743 -2.9865653 0 5500 -2.9865788 -2.9865788 -0.28663468 0.097075521 -0.46104406 -0.49593551 -2.9865788 0 5600 -2.9865807 -2.9865807 0.11962078 0.060620989 -0.051447583 0.34968893 -2.9865807 0 5700 -2.986581 -2.986581 -0.002278181 -0.0024135809 -0.0023218863 -0.0020990758 -2.986581 0 5800 -2.986581 -2.986581 3.2839359e-05 4.654489e-05 4.9173386e-05 2.7998023e-06 -2.986581 0 5900 -2.986581 -2.986581 -1.577531e-06 3.3403472e-06 -1.1328873e-05 3.2559326e-06 -2.986581 0 5964 -2.986581 -2.986581 -5.5016823e-10 -3.8488618e-09 9.6283877e-09 -7.4300306e-09 -2.986581 0 Loop time of 5.44223 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.9849727849 -2.98658102387 -2.98658102387 Force two-norm initial, final = 0.116177 1.07561e-09 Force max component initial, final = 0.0902698 2.26451e-10 Final line search alpha, max atom move = 0.5 1.13226e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2486 | 5.2486 | 5.2486 | 0.0 | 96.44 Neigh | 0.024818 | 0.024818 | 0.024818 | 0.0 | 0.46 Comm | 0.040381 | 0.040381 | 0.040381 | 0.0 | 0.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.03 Other | | 0.1268 | | | 2.33 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: 52386 ave 52386 max 52386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52386 Ave neighs/atom = 451.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5964 -2.9865784 -2.9865784 0.0099510462 -0.0068018298 0.010260572 0.026394397 -2.9865784 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: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 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 : 5964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5964 -2.9865784 -2.9865784 0.0099510462 -0.0068018298 0.010260572 0.026394397 -2.9865784 0 6000 -2.9865784 -2.9865784 -7.9894655e-05 -0.0004802613 4.2365892e-05 0.00019821144 -2.9865784 0 6100 -2.9865784 -2.9865784 8.6372315e-06 1.3744092e-05 1.1838394e-06 1.0983763e-05 -2.9865784 0 6200 -2.9865784 -2.9865784 -2.516813e-07 -7.643026e-07 3.2985331e-07 -3.2059459e-07 -2.9865784 0 6300 -2.9865784 -2.9865784 -3.9645851e-09 1.4288343e-09 -1.0161595e-08 -3.1609943e-09 -2.9865784 0 6323 -2.9865784 -2.9865784 -1.2445048e-09 -9.2055183e-10 -1.6738848e-09 -1.1390776e-09 -2.9865784 0 Loop time of 2.84989 on 1 procs for 359 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657844233 -2.98657844268 -2.98657844268 Force two-norm initial, final = 4.12253e-05 3.49065e-12 Force max component initial, final = 3.61952e-05 2.29543e-12 Final line search alpha, max atom move = 0.5 1.14772e-12 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7722 | 2.7722 | 2.7722 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.05558 | | | 1.95 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: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6323 -2.9865776 -2.9865776 0.0032298275 -0.0022238553 0.0033380985 0.0085752394 -2.9865776 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6323 -2.9865776 -2.9865776 0.0032298275 -0.0022238553 0.0033380985 0.0085752394 -2.9865776 0 6359 -2.9865776 -2.9865776 -5.8209481e-05 -0.0001944943 1.6247611e-05 3.6182467e-06 -2.9865776 0 Loop time of 0.271907 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657764047 -2.98657764051 -2.98657764051 Force two-norm initial, final = 1.34203e-05 3.39132e-07 Force max component initial, final = 1.17594e-05 2.66714e-07 Final line search alpha, max atom move = 0.5 1.33357e-07 Iterations, force evaluations = 36 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26339 | 0.26339 | 0.26339 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Other | | 0.006144 | | | 2.26 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6359 -2.9865786 -2.9865786 -0.0035494822 0.0021584349 -0.0035667245 -0.0092401571 -2.9865786 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: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 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 : 6359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6359 -2.9865786 -2.9865786 -0.0035494822 0.0021584349 -0.0035667245 -0.0092401571 -2.9865786 0 6400 -2.9865786 -2.9865786 5.7449164e-05 0.00012027973 -1.0572922e-05 6.2640684e-05 -2.9865786 0 6409 -2.9865786 -2.9865786 2.5414543e-05 0.00011453699 -8.8440744e-05 5.0147377e-05 -2.9865786 0 Loop time of 0.319644 on 1 procs for 50 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657861754 -2.98657861758 -2.98657861758 Force two-norm initial, final = 1.43171e-05 2.21568e-07 Force max component initial, final = 1.26712e-05 1.57067e-07 Final line search alpha, max atom move = 0.5 7.85335e-08 Iterations, force evaluations = 50 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3095 | 0.3095 | 0.3095 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028589 | 0.0028589 | 0.0028589 | 0.0 | 0.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Other | | 0.007164 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6409 -2.9865779 -2.9865779 0.0026113109 -0.0016341377 0.0025683439 0.0068997264 -2.9865779 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6409 -2.9865779 -2.9865779 0.0026113109 -0.0016341377 0.0025683439 0.0068997264 -2.9865779 0 6500 -2.9865779 -2.9865779 -3.3846692e-05 -0.00010763391 -6.5691934e-05 7.1785764e-05 -2.9865779 0 6600 -2.9865779 -2.9865779 -2.7254263e-06 -1.1672568e-05 -1.12801e-06 4.6242987e-06 -2.9865779 0 6700 -2.9865779 -2.9865779 -1.2117839e-06 -5.7685828e-06 8.6216809e-07 1.271063e-06 -2.9865779 0 6767 -2.9865779 -2.9865779 -1.3349939e-07 -4.5917475e-07 4.1729349e-07 -3.586169e-07 -2.9865779 0 Loop time of 2.70483 on 1 procs for 358 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657790662 -2.98657790664 -2.98657790664 Force two-norm initial, final = 1.0656e-05 1.10614e-09 Force max component initial, final = 9.46175e-06 6.29677e-10 Final line search alpha, max atom move = 0.5 3.14838e-10 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6281 | 2.6281 | 2.6281 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.77 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.05503 | | | 2.03 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6767 -2.9865776 -2.9865776 0.00090545163 -0.00060487605 0.00092685206 0.0023943789 -2.9865776 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6767 -2.9865776 -2.9865776 0.00090545163 -0.00060487605 0.00092685206 0.0023943789 -2.9865776 0 6772 -2.9865776 -2.9865776 -5.5661173e-06 -6.307932e-06 -2.5952346e-06 -7.7951853e-06 -2.9865776 0 Loop time of 0.034584 on 1 procs for 5 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657764051 -2.98657764051 -2.98657764051 Force two-norm initial, final = 3.71975e-06 2.99416e-07 Force max component initial, final = 3.28346e-06 1.05167e-07 Final line search alpha, max atom move = 0.5 5.25833e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033505 | 0.033505 | 0.033505 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.0007267 | | | 2.10 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6772 -2.9865778 -2.9865778 -0.00078029028 0.00053346301 -0.00080642977 -0.0020679041 -2.9865778 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6772 -2.9865778 -2.9865778 -0.00078029028 0.00053346301 -0.00080642977 -0.0020679041 -2.9865778 0 6787 -2.9865778 -2.9865778 4.7821752e-06 1.8158348e-05 2.6173528e-06 -6.4291755e-06 -2.9865778 0 Loop time of 0.10655 on 1 procs for 15 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657781919 -2.98657781919 -2.98657781919 Force two-norm initial, final = 3.2598e-06 4.17138e-08 Force max component initial, final = 2.83576e-06 2.49009e-08 Final line search alpha, max atom move = 0.5 1.24505e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10305 | 0.10305 | 0.10305 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Other | | 0.002474 | | | 2.32 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6787 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6787 -2.9865777 -2.9865777 0.00060218731 -0.00039475516 0.00062082459 0.0015804925 -2.9865777 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6787 -2.9865777 -2.9865777 0.00060218731 -0.00039475516 0.00062082459 0.0015804925 -2.9865777 0 6800 -2.9865777 -2.9865777 -4.6269463e-05 -5.8317025e-05 -5.4387919e-05 -2.6103444e-05 -2.9865777 0 6802 -2.9865777 -2.9865777 2.5043627e-05 5.4637959e-05 3.8098598e-05 -1.7605677e-05 -2.9865777 0 Loop time of 0.108063 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657767425 -2.98657767425 -2.98657767425 Force two-norm initial, final = 2.4754e-06 1.33969e-07 Force max component initial, final = 2.16736e-06 7.49262e-08 Final line search alpha, max atom move = 0.5 3.74631e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10475 | 0.10475 | 0.10475 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Other | | 0.00236 | | | 2.18 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -2.9865776 -2.9865776 0.00020237094 -7.222605e-05 0.00022373551 0.00045560335 -2.9865776 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -2.9865776 -2.9865776 0.00020237094 -7.222605e-05 0.00022373551 0.00045560335 -2.9865776 0 6820 -2.9865776 -2.9865776 5.7622026e-05 6.168647e-05 5.7056742e-05 5.4122865e-05 -2.9865776 0 Loop time of 0.111605 on 1 procs for 18 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657764051 -2.98657764051 -2.98657764051 Force two-norm initial, final = 7.33759e-07 1.53529e-07 Force max component initial, final = 6.24779e-07 8.4592e-08 Final line search alpha, max atom move = 0.5 4.2296e-08 Iterations, force evaluations = 18 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.108 | 0.108 | 0.108 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Other | | 0.002523 | | | 2.26 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6820 -2.9865777 -2.9865777 -0.00018512874 0.00022086788 -0.0001898721 -0.00058638198 -2.9865777 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6820 -2.9865777 -2.9865777 -0.00018512874 0.00022086788 -0.0001898721 -0.00058638198 -2.9865777 0 6825 -2.9865777 -2.9865777 -2.3729417e-07 3.4933584e-07 -1.1006306e-06 3.9412269e-08 -2.9865777 0 Loop time of 0.0389102 on 1 procs for 5 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657771797 -2.98657771797 -2.98657771797 Force two-norm initial, final = 9.25377e-07 9.44772e-08 Force max component initial, final = 8.04119e-07 3.05408e-08 Final line search alpha, max atom move = 0.5 1.52704e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037715 | 0.037715 | 0.037715 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Other | | 0.0008481 | | | 2.18 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6825 -2.9865777 -2.9865777 0.00017364816 -0.00011499736 0.00017643495 0.0004595069 -2.9865777 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 6825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6825 -2.9865777 -2.9865777 0.00017364816 -0.00011499736 0.00017643495 0.0004595069 -2.9865777 0 6900 -2.9865777 -2.9865777 4.4369333e-05 -4.3010538e-06 6.2027126e-05 7.5381927e-05 -2.9865777 0 7000 -2.9865777 -2.9865777 -1.0201783e-05 4.2166927e-07 -9.7100104e-06 -2.1317007e-05 -2.9865777 0 7100 -2.9865777 -2.9865777 1.3115925e-06 3.3594316e-07 5.4921796e-07 3.0496163e-06 -2.9865777 0 7157 -2.9865777 -2.9865777 -3.5603004e-08 3.106708e-07 -5.7869205e-07 1.6121224e-07 -2.9865777 0 Loop time of 2.47879 on 1 procs for 332 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 = -2.98657766534 -2.98657766534 -2.98657766534 Force two-norm initial, final = 7.22092e-07 9.48081e-10 Force max component initial, final = 6.30132e-07 7.93573e-10 Final line search alpha, max atom move = 1 7.93573e-10 Iterations, force evaluations = 332 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3938 | 2.3938 | 2.3938 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.75 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.02 Other | | 0.06575 | | | 2.65 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7157 -2.9865776 -2.9865776 6.8830341e-05 -4.3524555e-05 6.8815302e-05 0.00018120028 -2.9865776 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 7157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7157 -2.9865776 -2.9865776 6.8830341e-05 -4.3524555e-05 6.8815302e-05 0.00018120028 -2.9865776 0 7162 -2.9865776 -2.9865776 -3.2974718e-08 -1.4522114e-07 1.6230135e-07 -1.1600436e-07 -2.9865776 0 Loop time of 0.0315599 on 1 procs for 5 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657764051 -2.98657764051 -2.98657764051 Force two-norm initial, final = 2.79079e-07 2.22428e-08 Force max component initial, final = 2.48484e-07 7.49215e-09 Final line search alpha, max atom move = 0.5 3.74608e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030704 | 0.030704 | 0.030704 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.02 Other | | 0.0006163 | | | 1.95 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7162 -2.9865776 -2.9865776 -3.6186593e-05 2.75308e-05 -3.8585043e-05 -9.7505537e-05 -2.9865776 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 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 : 7162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7162 -2.9865776 -2.9865776 -3.6186593e-05 2.75308e-05 -3.8585043e-05 -9.7505537e-05 -2.9865776 0 7168 -2.9865776 -2.9865776 2.6151606e-07 3.568698e-07 3.353964e-08 3.9413874e-07 -2.9865776 0 Loop time of 0.0380611 on 1 procs for 6 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.98657764348 -2.98657764348 -2.98657764348 Force two-norm initial, final = 1.6211e-07 1.59191e-08 Force max component initial, final = 1.33712e-07 4.7862e-09 Final line search alpha, max atom move = 0.5 2.3931e-09 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037032 | 0.037032 | 0.037032 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0007231 | | | 1.90 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: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:01 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 ***********************************************************